out.lmf-dos.crn

rdcmd:  lmfa crn
HOST_INFORMATION platform: gfortran
HOST_INFORMATION compiler version: gcc version 4.6.2 (Ubuntu/Linaro 4.6.2-10ubuntu1~11.10.1) 
HOST_INFORMATION FFLAGS (<=120): -O2 -fomit-frame-pointer -funroll-loops -ffast-math -ffixed-line-length-132 -DHASIARGC -DHASGETARG -DFDATE -DHASCPUTIME 
HOST_INFORMATION LIBLOC (<=120): /usr/lib/libfftw3.so.3 /usr/lib/liblapack.so.3gf /usr/lib/libblas.so.3gf
HOST_INFORMATION uname -a (<=120): Linux TT4 3.0.0-32-generic #51-Ubuntu SMP Thu Mar 21 15:50:59 UTC 2013 x86_64 x86_64 x86_64 GNU/Linux
HOST_INFORMATION /etc/issue: Ubuntu 11.10 \n \l
HOST_INFORMATION git branch: refs/heads/master
HOST_INFORMATION git commit: 0fd9bd2cf16a41eec9261bd9877686039ea8ed99
HOST_INFORMATION linked at: Mon May 20 14:58:01 JST 2013
 -----------------------  START LMFA     -----------------------
 ptenv() is called with EXT=crn
 ptenv() not supported, but continue.
 HEADER CrN in orthorhombic setting afm structure (a)
  LMFA  vn 7.00(LMFA 7.0)  verb 30
 end of rdctrl2 in imfav7

                Plat                                  Qlat
   1.000000   0.000000   0.000000        1.000000   0.000000   0.000000
   0.000000   0.529396   0.000000        0.000000   1.888944   0.000000
   0.000000   0.000000   0.727140        0.000000   0.000000   1.375250
  Cell vol= 467.728041

 LATTC:  as= 2.000   tol=1.00E-08   alat=10.67083   awald= 0.258
         r1=  2.082   nkd=  99      q1=  4.667   nkg= 175
 goto mksym

 SGROUP: 1 symmetry operations from 0 generators
 SYMLAT: Bravais system is orthorhombic with 8 symmetry operations.
 SYMCRY: crystal invariant under 2 symmetry operations for tol=1e-5
 GROUPG: the following are sufficient to generate the space group:
         my:(-0,0.2646982,0)
         my::(-0,1/2,0)
 MKSYM:  found 2 space group operations; adding inversion generated 4 ops

 SPLCLS:  5 species split into 8 classes
 Species  Class      Sites...
 Cr1      1:Cr1      1
          6:Cr12     2
 Cr2      2:Cr2      3
          7:Cr22     4
 N1       3:N1       6
 N2       4:N2       7
          8:N22      8
 Nh       5:Nh       5
 end of mksym x
 goto defspc
 end of defspc
 goto freeat

ttt: pnu qat=  1  0     4.900     2.000
ttt: pnu qat=  1  1     4.900     0.000
ttt: pnu qat=  1  2     3.800     4.000
ttt: pnu qat=  1  3     4.100     0.000
ttt: pnu qat=  2  0     4.900     0.000
ttt: pnu qat=  2  1     4.900     0.000
ttt: pnu qat=  2  2     3.800     4.000
ttt: pnu qat=  2  3     4.100     0.000
 NOTE: when we have two valence: P and PZ, We assume eigen(PZ) is deeper than eigen(P).
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   0.000   0.000
=== Charge for l: Qtot=Qv=     2   4.000   4.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   0.000   0.000
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000

conf:SPEC_ATOM= Cr1 : --- Table for atomic configuration ---
conf When int(P)z .ne. int(P), Qval: Q for MTOcore(PZ)+MTO(P)
conf:  isp  l  int(P) int(P)z    Qval     Qcore   CoreConf
conf:    1  0       4  4         1.000    3.000 => 1,2,3,
conf:    1  1       4  4         0.000    6.000 => 2,3,
conf:    1  2       3  3         4.000    0.000 => 
conf:    1  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
conf:    2  0       4  4         1.000    3.000 => 1,2,3,
conf:    2  1       4  4         0.000    6.000 => 2,3,
conf:    2  2       3  3         0.000    0.000 => 
conf:    2  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
usedQ=     2.000     0.000     4.000     0.000

 Species Cr1:  Z=24  Qc=18  R=2.600000  Q=0  mom=4
 mesh:   rmt=2.600000  rmax=49.184172  a=0.03  nr=323  nr(rmax)=421
 goto atomc xxx
 atomsc nmcore=           0

  iter     qint         drho          vh0          rho0          vsum     beta
 >> level: 1  CPUsec=      0.03  enter newrho
 >>      0.04   exit  newrho          0.00
    1   24.000000   3.003E+03      120.0000    0.1194E+03      -48.2012   0.30
 >> level: 1  CPUsec=      0.04  enter newrho
 >>      0.04   exit  newrho          0.00
 >> level: 1  CPUsec=      0.04  enter newrho
 >>      0.04   exit  newrho          0.00
 >> level: 1  CPUsec=      0.04  enter newrho
 >>      0.04   exit  newrho          0.00
 >> level: 1  CPUsec=      0.04  enter newrho
 >>      0.05   exit  newrho          0.00
 >> level: 1  CPUsec=      0.05  enter newrho
 >>      0.05   exit  newrho          0.00
 >> level: 1  CPUsec=      0.05  enter newrho
 >>      0.05   exit  newrho          0.00
 >> level: 1  CPUsec=      0.05  enter newrho
 >>      0.06   exit  newrho          0.00
 >> level: 1  CPUsec=      0.06  enter newrho
 >>      0.06   exit  newrho          0.00
 >> level: 1  CPUsec=      0.06  enter newrho
 >>      0.06   exit  newrho          0.00
 >> level: 1  CPUsec=      0.06  enter newrho
 >>      0.06   exit  newrho          0.00
 >> level: 1  CPUsec=      0.06  enter newrho
 >>      0.07   exit  newrho          0.00
 >> level: 1  CPUsec=      0.07  enter newrho
 >>      0.07   exit  newrho          0.00
 >> level: 1  CPUsec=      0.07  enter newrho
 >>      0.07   exit  newrho          0.00
 >> level: 1  CPUsec=      0.07  enter newrho
 >>      0.07   exit  newrho          0.00
 >> level: 1  CPUsec=      0.08  enter newrho
 >>      0.08   exit  newrho          0.00
 >> level: 1  CPUsec=      0.08  enter newrho
 >>      0.08   exit  newrho          0.00
 >> level: 1  CPUsec=      0.08  enter newrho
 >>      0.08   exit  newrho          0.00
 >> level: 1  CPUsec=      0.08  enter newrho
 >>      0.08   exit  newrho          0.00
 >> level: 1  CPUsec=      0.08  enter newrho
 >>      0.09   exit  newrho          0.00
 >> level: 1  CPUsec=      0.09  enter newrho
 >>      0.09   exit  newrho          0.00
 >> level: 1  CPUsec=      0.09  enter newrho
 >>      0.09   exit  newrho          0.00
 >> level: 1  CPUsec=      0.09  enter newrho
 >>      0.09   exit  newrho          0.00
 >> level: 1  CPUsec=      0.09  enter newrho
 >>      0.10   exit  newrho          0.00
 >> level: 1  CPUsec=      0.10  enter newrho
 >>      0.10   exit  newrho          0.00
 >> level: 1  CPUsec=      0.10  enter newrho
 >>      0.10   exit  newrho          0.00
 >> level: 1  CPUsec=      0.10  enter newrho
 >>      0.10   exit  newrho          0.00
 >> level: 1  CPUsec=      0.10  enter newrho
 >>      0.10   exit  newrho          0.00
 >> level: 1  CPUsec=      0.10  enter newrho
 >>      0.11   exit  newrho          0.00
 >> level: 1  CPUsec=      0.11  enter newrho
 >>      0.11   exit  newrho          0.00
 >> level: 1  CPUsec=      0.11  enter newrho
 >>      0.11   exit  newrho          0.00
 >> level: 1  CPUsec=      0.11  enter newrho
 >>      0.11   exit  newrho          0.00
 >> level: 1  CPUsec=      0.12  enter newrho
 >>      0.12   exit  newrho          0.00
 >> level: 1  CPUsec=      0.12  enter newrho
 >>      0.12   exit  newrho          0.00
 >> level: 1  CPUsec=      0.12  enter newrho
 >>      0.12   exit  newrho          0.00
 >> level: 1  CPUsec=      0.12  enter newrho
 >>      0.12   exit  newrho          0.00
 >> level: 1  CPUsec=      0.12  enter newrho
 >>      0.12   exit  newrho          0.00
 >> level: 1  CPUsec=      0.12  enter newrho
 >>      0.13   exit  newrho          0.00
 >> level: 1  CPUsec=      0.13  enter newrho
 >>      0.13   exit  newrho          0.00
 >> level: 1  CPUsec=      0.13  enter newrho
 >>      0.13   exit  newrho          0.00
 >> level: 1  CPUsec=      0.13  enter newrho
 >>      0.14   exit  newrho          0.00
 >> level: 1  CPUsec=      0.14  enter newrho
 >>      0.14   exit  newrho          0.00
 >> level: 1  CPUsec=      0.14  enter newrho
 >>      0.14   exit  newrho          0.00
 >> level: 1  CPUsec=      0.14  enter newrho
 >>      0.14   exit  newrho          0.00
 >> level: 1  CPUsec=      0.14  enter newrho
 >>      0.14   exit  newrho          0.00
 >> level: 1  CPUsec=      0.15  enter newrho
 >>      0.15   exit  newrho          0.00
 >> level: 1  CPUsec=      0.15  enter newrho
 >>      0.15   exit  newrho          0.00
 >> level: 1  CPUsec=      0.15  enter newrho
 >>      0.15   exit  newrho          0.00
 >> level: 1  CPUsec=      0.15  enter newrho
 >>      0.16   exit  newrho          0.00
 >> level: 1  CPUsec=      0.16  enter newrho
 >>      0.16   exit  newrho          0.00
 >> level: 1  CPUsec=      0.16  enter newrho
 >>      0.16   exit  newrho          0.00
   51   24.000000   4.217E-05      208.6092    0.1262E+05     -176.8113   0.30
 >> level: 1  CPUsec=      0.16  enter newrho
 >>      0.16   exit  newrho          0.00

 end of atomsc xxxxx
 vsum=  -176.81117860070927                1
 ifives=          13
  write end of ifives

 sumev=-2.918755  etot=-2097.149463  eref=0.000000

 Optimise free-atom basis for species Cr1, rmt=2.6
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0  10   1.300  -0.114       0.0   7082.9   -0.38488  -0.40825    4.76   1.00
 1  11   1.300  -0.100       0.0  -2166.1    0.03412  -0.12930    4.58   0.00
 2   6   1.300  -0.617       0.0     21.5   -0.54150  -0.54314    3.89   4.00
 eigenvalue sum:  exact  -2.58079    opt basis  -2.55090    error 0.02989

 Optimise free-atom basis for species Cr1, rmt=2.6
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0  11   1.300  -0.100       0.0   6343.4   -0.30575  -0.33797    4.72   1.00
 1  11   1.300  -0.100       0.0  -3434.4    0.11945  -0.10196    4.51   0.00
 2  10   1.300  -0.186       0.0     96.5   -0.30242  -0.30404    3.88   0.00
 eigenvalue sum:  exact  -0.33797    opt basis  -0.30575    error 0.03222
 tailsm: init

 tailsm: fit tails to 6 smoothed hankels, rmt= 2.60000, rsm= 1.30000
    q(fit):     0.871593    rms diff:   0.000004
    fit: r>rmt  0.871593   r<rmt  2.060998   qtot  2.932591
    rho: r>rmt  0.871593   r<rmt  4.128407   qtot  5.000000

 tailsm: spin 2 ...
    q(fit):     0.691005    rms diff:   0.000002
    fit: r>rmt  0.691005   r<rmt  0.327903   qtot  1.018909
    rho: r>rmt  0.691005   r<rmt  0.308995   qtot  1.000000
 tailsm: end

 coretail: q=0.00772, rho(rmt)=0.0145.  Fit with Hankel e=-15.666  coeff=591.82
 end of freats: spid nmcore=Cr1                0

ttt: pnu qat=  1  0     4.900     2.000
ttt: pnu qat=  1  1     4.900     0.000
ttt: pnu qat=  1  2     3.800     4.000
ttt: pnu qat=  1  3     4.130     0.000
ttt: pnu qat=  2  0     4.900     0.000
ttt: pnu qat=  2  1     4.900     0.000
ttt: pnu qat=  2  2     3.800    -4.000
ttt: pnu qat=  2  3     4.130     0.000
 NOTE: when we have two valence: P and PZ, We assume eigen(PZ) is deeper than eigen(P).
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   0.000   0.000
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   0.000   0.000
=== Charge for l: Qtot=Qv=     2   4.000   4.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000

conf:SPEC_ATOM= Cr2 : --- Table for atomic configuration ---
conf When int(P)z .ne. int(P), Qval: Q for MTOcore(PZ)+MTO(P)
conf:  isp  l  int(P) int(P)z    Qval     Qcore   CoreConf
conf:    1  0       4  4         1.000    3.000 => 1,2,3,
conf:    1  1       4  4         0.000    6.000 => 2,3,
conf:    1  2       3  3         0.000    0.000 => 
conf:    1  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
conf:    2  0       4  4         1.000    3.000 => 1,2,3,
conf:    2  1       4  4         0.000    6.000 => 2,3,
conf:    2  2       3  3         4.000    0.000 => 
conf:    2  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
usedQ=     2.000     0.000     4.000     0.000

 Species Cr2:  Z=24  Qc=18  R=2.600000  Q=0  mom=-4
 mesh:   rmt=2.600000  rmax=49.184172  a=0.03  nr=323  nr(rmax)=421
 goto atomc xxx
 atomsc nmcore=           0

  iter     qint         drho          vh0          rho0          vsum     beta
 >> level: 1  CPUsec=      0.18  enter newrho
 >>      0.18   exit  newrho          0.00
    1   24.000000   3.003E+03      120.0000    0.1194E+03      -48.2012   0.30
 >> level: 1  CPUsec=      0.18  enter newrho
 >>      0.18   exit  newrho          0.00
 >> level: 1  CPUsec=      0.18  enter newrho
 >>      0.18   exit  newrho          0.00
 >> level: 1  CPUsec=      0.18  enter newrho
 >>      0.19   exit  newrho          0.00
 >> level: 1  CPUsec=      0.19  enter newrho
 >>      0.19   exit  newrho          0.00
 >> level: 1  CPUsec=      0.19  enter newrho
 >>      0.19   exit  newrho          0.00
 >> level: 1  CPUsec=      0.19  enter newrho
 >>      0.20   exit  newrho          0.00
 >> level: 1  CPUsec=      0.20  enter newrho
 >>      0.20   exit  newrho          0.00
 >> level: 1  CPUsec=      0.20  enter newrho
 >>      0.20   exit  newrho          0.00
 >> level: 1  CPUsec=      0.20  enter newrho
 >>      0.20   exit  newrho          0.00
 >> level: 1  CPUsec=      0.20  enter newrho
 >>      0.20   exit  newrho          0.00
 >> level: 1  CPUsec=      0.20  enter newrho
 >>      0.21   exit  newrho          0.00
 >> level: 1  CPUsec=      0.21  enter newrho
 >>      0.21   exit  newrho          0.00
 >> level: 1  CPUsec=      0.21  enter newrho
 >>      0.21   exit  newrho          0.00
 >> level: 1  CPUsec=      0.21  enter newrho
 >>      0.21   exit  newrho          0.00
 >> level: 1  CPUsec=      0.21  enter newrho
 >>      0.22   exit  newrho          0.00
 >> level: 1  CPUsec=      0.22  enter newrho
 >>      0.22   exit  newrho          0.00
 >> level: 1  CPUsec=      0.22  enter newrho
 >>      0.22   exit  newrho          0.00
 >> level: 1  CPUsec=      0.22  enter newrho
 >>      0.22   exit  newrho          0.00
 >> level: 1  CPUsec=      0.22  enter newrho
 >>      0.22   exit  newrho          0.00
 >> level: 1  CPUsec=      0.22  enter newrho
 >>      0.23   exit  newrho          0.00
 >> level: 1  CPUsec=      0.23  enter newrho
 >>      0.23   exit  newrho          0.00
 >> level: 1  CPUsec=      0.23  enter newrho
 >>      0.23   exit  newrho          0.00
 >> level: 1  CPUsec=      0.23  enter newrho
 >>      0.23   exit  newrho          0.00
 >> level: 1  CPUsec=      0.23  enter newrho
 >>      0.24   exit  newrho          0.00
 >> level: 1  CPUsec=      0.24  enter newrho
 >>      0.24   exit  newrho          0.00
 >> level: 1  CPUsec=      0.24  enter newrho
 >>      0.24   exit  newrho          0.00
 >> level: 1  CPUsec=      0.24  enter newrho
 >>      0.24   exit  newrho          0.00
 >> level: 1  CPUsec=      0.24  enter newrho
 >>      0.24   exit  newrho          0.00
 >> level: 1  CPUsec=      0.24  enter newrho
 >>      0.25   exit  newrho          0.00
 >> level: 1  CPUsec=      0.25  enter newrho
 >>      0.25   exit  newrho          0.00
 >> level: 1  CPUsec=      0.25  enter newrho
 >>      0.25   exit  newrho          0.00
 >> level: 1  CPUsec=      0.25  enter newrho
 >>      0.25   exit  newrho          0.00
 >> level: 1  CPUsec=      0.25  enter newrho
 >>      0.26   exit  newrho          0.00
 >> level: 1  CPUsec=      0.26  enter newrho
 >>      0.26   exit  newrho          0.00
 >> level: 1  CPUsec=      0.26  enter newrho
 >>      0.26   exit  newrho          0.00
 >> level: 1  CPUsec=      0.26  enter newrho
 >>      0.26   exit  newrho          0.00
 >> level: 1  CPUsec=      0.26  enter newrho
 >>      0.26   exit  newrho          0.00
 >> level: 1  CPUsec=      0.26  enter newrho
 >>      0.26   exit  newrho          0.00
 >> level: 1  CPUsec=      0.26  enter newrho
 >>      0.27   exit  newrho          0.00
 >> level: 1  CPUsec=      0.27  enter newrho
 >>      0.27   exit  newrho          0.00
 >> level: 1  CPUsec=      0.27  enter newrho
 >>      0.27   exit  newrho          0.00
 >> level: 1  CPUsec=      0.27  enter newrho
 >>      0.28   exit  newrho          0.00
 >> level: 1  CPUsec=      0.28  enter newrho
 >>      0.28   exit  newrho          0.00
 >> level: 1  CPUsec=      0.28  enter newrho
 >>      0.28   exit  newrho          0.00
 >> level: 1  CPUsec=      0.28  enter newrho
 >>      0.28   exit  newrho          0.00
 >> level: 1  CPUsec=      0.28  enter newrho
 >>      0.28   exit  newrho          0.00
 >> level: 1  CPUsec=      0.28  enter newrho
 >>      0.28   exit  newrho          0.00
 >> level: 1  CPUsec=      0.28  enter newrho
 >>      0.29   exit  newrho          0.00
 >> level: 1  CPUsec=      0.29  enter newrho
 >>      0.29   exit  newrho          0.00
 >> level: 1  CPUsec=      0.29  enter newrho
 >>      0.29   exit  newrho          0.00
   51   24.000000   4.217E-05      208.6092    0.1262E+05     -176.8113   0.30
 >> level: 1  CPUsec=      0.29  enter newrho
 >>      0.29   exit  newrho          0.00

 end of atomsc xxxxx
 vsum=  -176.81117860016067                2
 ifives=          13
  write end of ifives

 sumev=-2.918755  etot=-2097.149463  eref=0.000000

 Optimise free-atom basis for species Cr2, rmt=2.6
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0  11   1.300  -0.100       0.0   6343.4   -0.30575  -0.33797    4.72   1.00
 1  11   1.300  -0.100       0.0  -3434.4    0.11945  -0.10196    4.51   0.00
 2  10   1.300  -0.186       0.0     96.5   -0.30242  -0.30404    3.88   0.00
 eigenvalue sum:  exact  -0.33797    opt basis  -0.30575    error 0.03222

 Optimise free-atom basis for species Cr2, rmt=2.6
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0  10   1.300  -0.114       0.0   7082.9   -0.38488  -0.40825    4.76   1.00
 1  11   1.300  -0.100       0.0  -2166.1    0.03412  -0.12930    4.58   0.00
 2   6   1.300  -0.617       0.0     21.5   -0.54150  -0.54314    3.89   4.00
 eigenvalue sum:  exact  -2.58079    opt basis  -2.55090    error 0.02989
 tailsm: init

 tailsm: fit tails to 6 smoothed hankels, rmt= 2.60000, rsm= 1.30000
    q(fit):     0.691005    rms diff:   0.000002
    fit: r>rmt  0.691005   r<rmt  0.327903   qtot  1.018909
    rho: r>rmt  0.691005   r<rmt  0.308995   qtot  1.000000

 tailsm: spin 2 ...
    q(fit):     0.871593    rms diff:   0.000004
    fit: r>rmt  0.871593   r<rmt  2.060998   qtot  2.932591
    rho: r>rmt  0.871593   r<rmt  4.128407   qtot  5.000000
 tailsm: end

 coretail: q=0.00772, rho(rmt)=0.0145.  Fit with Hankel e=-15.666  coeff=591.82
 end of freats: spid nmcore=Cr2                0

ttt: pnu qat=  1  0     2.850     2.000
ttt: pnu qat=  1  1     2.800     3.000
ttt: pnu qat=  1  2     3.200     0.000
ttt: pnu qat=  1  3     4.100     0.000
ttt: pnu qat=  2  0     2.850     0.000
ttt: pnu qat=  2  1     2.800     0.000
ttt: pnu qat=  2  2     3.200     0.000
ttt: pnu qat=  2  3     4.100     0.000
 NOTE: when we have two valence: P and PZ, We assume eigen(PZ) is deeper than eigen(P).
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   1.500   1.500
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   1.500   1.500
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000

conf:SPEC_ATOM= N1 : --- Table for atomic configuration ---
conf When int(P)z .ne. int(P), Qval: Q for MTOcore(PZ)+MTO(P)
conf:  isp  l  int(P) int(P)z    Qval     Qcore   CoreConf
conf:    1  0       2  2         1.000    1.000 => 1,
conf:    1  1       2  2         1.500    0.000 => 
conf:    1  2       3  3         0.000    0.000 => 
conf:    1  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
conf:    2  0       2  2         1.000    1.000 => 1,
conf:    2  1       2  2         1.500    0.000 => 
conf:    2  2       3  3         0.000    0.000 => 
conf:    2  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
usedQ=     2.000     3.000     0.000     0.000

 Species N1:  Z=7  Qc=2  R=1.800000  Q=0  mom=0
 mesh:   rmt=1.800000  rmax=23.783012  a=0.03  nr=223  nr(rmax)=309
 goto atomc xxx
 atomsc nmcore=           0

  iter     qint         drho          vh0          rho0          vsum     beta
 >> level: 1  CPUsec=      0.30  enter newrho
 >>      0.31   exit  newrho          0.00
    1    7.000000   4.962E+02       35.0000    0.3482E+02      -14.0707   0.30
 >> level: 1  CPUsec=      0.31  enter newrho
 >>      0.31   exit  newrho          0.00
 >> level: 1  CPUsec=      0.31  enter newrho
 >>      0.31   exit  newrho          0.00
 >> level: 1  CPUsec=      0.31  enter newrho
 >>      0.31   exit  newrho          0.00
 >> level: 1  CPUsec=      0.31  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.32   exit  newrho          0.00
 >> level: 1  CPUsec=      0.32  enter newrho
 >>      0.33   exit  newrho          0.00
 >> level: 1  CPUsec=      0.33  enter newrho
 >>      0.33   exit  newrho          0.00
 >> level: 1  CPUsec=      0.33  enter newrho
 >>      0.33   exit  newrho          0.00
 >> level: 1  CPUsec=      0.33  enter newrho
 >>      0.33   exit  newrho          0.00
 >> level: 1  CPUsec=      0.33  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.34   exit  newrho          0.00
 >> level: 1  CPUsec=      0.34  enter newrho
 >>      0.35   exit  newrho          0.00
 >> level: 1  CPUsec=      0.35  enter newrho
 >>      0.35   exit  newrho          0.00
 >> level: 1  CPUsec=      0.35  enter newrho
 >>      0.35   exit  newrho          0.00
 >> level: 1  CPUsec=      0.35  enter newrho
 >>      0.35   exit  newrho          0.00
 >> level: 1  CPUsec=      0.35  enter newrho
 >>      0.35   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.36   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.36   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.36   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.36   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.36   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.36   exit  newrho          0.00
 >> level: 1  CPUsec=      0.36  enter newrho
 >>      0.37   exit  newrho          0.00
 >> level: 1  CPUsec=      0.37  enter newrho
 >>      0.37   exit  newrho          0.00
 >> level: 1  CPUsec=      0.37  enter newrho
 >>      0.37   exit  newrho          0.00
 >> level: 1  CPUsec=      0.37  enter newrho
 >>      0.37   exit  newrho          0.00
 >> level: 1  CPUsec=      0.37  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.38   exit  newrho          0.00
 >> level: 1  CPUsec=      0.38  enter newrho
 >>      0.39   exit  newrho          0.00
   45    7.000000   3.931E-05       36.4355    0.2077E+03      -55.1429   0.30
 >> level: 1  CPUsec=      0.39  enter newrho
 >>      0.39   exit  newrho          0.00

 end of atomsc xxxxx
 vsum=  -55.142882207999435                3
 ifives=          13
  write end of ifives

 sumev=-4.334850  etot=-108.129589  eref=0.000000

 Optimise free-atom basis for species N1, rmt=1.8
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0   3   0.900  -0.878       0.0    167.9   -1.35908  -1.35995    2.88   1.00
 1  10   0.900  -0.241       0.0    562.2   -0.53673  -0.53831    2.85   1.50
 eigenvalue sum:  exact  -2.16742    opt basis  -2.16418    error 0.00324

 Optimise free-atom basis for species N1, rmt=1.8
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0   3   0.900  -0.878       0.0    167.9   -1.35908  -1.35995    2.88   1.00
 1  10   0.900  -0.241       0.0    562.2   -0.53673  -0.53831    2.85   1.50
 eigenvalue sum:  exact  -2.16742    opt basis  -2.16418    error 0.00324
 tailsm: init

 tailsm: fit tails to 6 smoothed hankels, rmt= 1.80000, rsm= 0.90000
    q(fit):     0.612528    rms diff:   0.000012
    fit: r>rmt  0.612528   r<rmt  1.728932   qtot  2.341460
    rho: r>rmt  0.612528   r<rmt  1.887472   qtot  2.500000

 tailsm: spin 2 ...
    q(fit):     0.612528    rms diff:   0.000012
    fit: r>rmt  0.612528   r<rmt  1.728932   qtot  2.341460
    rho: r>rmt  0.612528   r<rmt  1.887472   qtot  2.500000
 tailsm: end
 end of freats: spid nmcore=N1                 0

ttt: pnu qat=  1  0     2.850     2.000
ttt: pnu qat=  1  1     2.800     3.000
ttt: pnu qat=  1  2     3.200     0.000
ttt: pnu qat=  1  3     4.100     0.000
ttt: pnu qat=  2  0     2.850     0.000
ttt: pnu qat=  2  1     2.800     0.000
ttt: pnu qat=  2  2     3.200     0.000
ttt: pnu qat=  2  3     4.100     0.000
 NOTE: when we have two valence: P and PZ, We assume eigen(PZ) is deeper than eigen(P).
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   1.500   1.500
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   1.500   1.500
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000

conf:SPEC_ATOM= N2 : --- Table for atomic configuration ---
conf When int(P)z .ne. int(P), Qval: Q for MTOcore(PZ)+MTO(P)
conf:  isp  l  int(P) int(P)z    Qval     Qcore   CoreConf
conf:    1  0       2  2         1.000    1.000 => 1,
conf:    1  1       2  2         1.500    0.000 => 
conf:    1  2       3  3         0.000    0.000 => 
conf:    1  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
conf:    2  0       2  2         1.000    1.000 => 1,
conf:    2  1       2  2         1.500    0.000 => 
conf:    2  2       3  3         0.000    0.000 => 
conf:    2  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
usedQ=     2.000     3.000     0.000     0.000

 Species N2:  Z=7  Qc=2  R=1.800000  Q=0  mom=0
 mesh:   rmt=1.800000  rmax=23.783012  a=0.03  nr=223  nr(rmax)=309
 goto atomc xxx
 atomsc nmcore=           0

  iter     qint         drho          vh0          rho0          vsum     beta
 >> level: 1  CPUsec=      0.40  enter newrho
 >>      0.40   exit  newrho          0.00
    1    7.000000   4.962E+02       35.0000    0.3482E+02      -14.0707   0.30
 >> level: 1  CPUsec=      0.40  enter newrho
 >>      0.40   exit  newrho          0.00
 >> level: 1  CPUsec=      0.40  enter newrho
 >>      0.40   exit  newrho          0.00
 >> level: 1  CPUsec=      0.40  enter newrho
 >>      0.40   exit  newrho          0.00
 >> level: 1  CPUsec=      0.40  enter newrho
 >>      0.40   exit  newrho          0.00
 >> level: 1  CPUsec=      0.40  enter newrho
 >>      0.41   exit  newrho          0.00
 >> level: 1  CPUsec=      0.41  enter newrho
 >>      0.41   exit  newrho          0.00
 >> level: 1  CPUsec=      0.41  enter newrho
 >>      0.41   exit  newrho          0.00
 >> level: 1  CPUsec=      0.41  enter newrho
 >>      0.41   exit  newrho          0.00
 >> level: 1  CPUsec=      0.41  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.42   exit  newrho          0.00
 >> level: 1  CPUsec=      0.42  enter newrho
 >>      0.43   exit  newrho          0.00
 >> level: 1  CPUsec=      0.43  enter newrho
 >>      0.43   exit  newrho          0.00
 >> level: 1  CPUsec=      0.43  enter newrho
 >>      0.43   exit  newrho          0.00
 >> level: 1  CPUsec=      0.43  enter newrho
 >>      0.43   exit  newrho          0.00
 >> level: 1  CPUsec=      0.43  enter newrho
 >>      0.43   exit  newrho          0.00
 >> level: 1  CPUsec=      0.43  enter newrho
 >>      0.44   exit  newrho          0.00
 >> level: 1  CPUsec=      0.44  enter newrho
 >>      0.44   exit  newrho          0.00
 >> level: 1  CPUsec=      0.44  enter newrho
 >>      0.44   exit  newrho          0.00
 >> level: 1  CPUsec=      0.44  enter newrho
 >>      0.44   exit  newrho          0.00
 >> level: 1  CPUsec=      0.44  enter newrho
 >>      0.44   exit  newrho          0.00
 >> level: 1  CPUsec=      0.44  enter newrho
 >>      0.45   exit  newrho          0.00
 >> level: 1  CPUsec=      0.45  enter newrho
 >>      0.45   exit  newrho          0.00
 >> level: 1  CPUsec=      0.45  enter newrho
 >>      0.45   exit  newrho          0.00
 >> level: 1  CPUsec=      0.45  enter newrho
 >>      0.45   exit  newrho          0.00
 >> level: 1  CPUsec=      0.45  enter newrho
 >>      0.45   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.46   exit  newrho          0.00
 >> level: 1  CPUsec=      0.46  enter newrho
 >>      0.47   exit  newrho          0.00
 >> level: 1  CPUsec=      0.47  enter newrho
 >>      0.47   exit  newrho          0.00
 >> level: 1  CPUsec=      0.47  enter newrho
 >>      0.47   exit  newrho          0.00
 >> level: 1  CPUsec=      0.47  enter newrho
 >>      0.47   exit  newrho          0.00
 >> level: 1  CPUsec=      0.47  enter newrho
 >>      0.47   exit  newrho          0.00
 >> level: 1  CPUsec=      0.47  enter newrho
 >>      0.48   exit  newrho          0.00
 >> level: 1  CPUsec=      0.48  enter newrho
 >>      0.48   exit  newrho          0.00
   45    7.000000   3.931E-05       36.4355    0.2077E+03      -55.1429   0.30
 >> level: 1  CPUsec=      0.48  enter newrho
 >>      0.48   exit  newrho          0.00

 end of atomsc xxxxx
 vsum=  -55.142882207999435                4
 ifives=          13
  write end of ifives

 sumev=-4.334850  etot=-108.129589  eref=0.000000

 Optimise free-atom basis for species N2, rmt=1.8
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0   3   0.900  -0.878       0.0    167.9   -1.35908  -1.35995    2.88   1.00
 1  10   0.900  -0.241       0.0    562.2   -0.53673  -0.53831    2.85   1.50
 eigenvalue sum:  exact  -2.16742    opt basis  -2.16418    error 0.00324

 Optimise free-atom basis for species N2, rmt=1.8
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0   3   0.900  -0.878       0.0    167.9   -1.35908  -1.35995    2.88   1.00
 1  10   0.900  -0.241       0.0    562.2   -0.53673  -0.53831    2.85   1.50
 eigenvalue sum:  exact  -2.16742    opt basis  -2.16418    error 0.00324
 tailsm: init

 tailsm: fit tails to 6 smoothed hankels, rmt= 1.80000, rsm= 0.90000
    q(fit):     0.612528    rms diff:   0.000012
    fit: r>rmt  0.612528   r<rmt  1.728932   qtot  2.341460
    rho: r>rmt  0.612528   r<rmt  1.887472   qtot  2.500000

 tailsm: spin 2 ...
    q(fit):     0.612528    rms diff:   0.000012
    fit: r>rmt  0.612528   r<rmt  1.728932   qtot  2.341460
    rho: r>rmt  0.612528   r<rmt  1.887472   qtot  2.500000
 tailsm: end
 end of freats: spid nmcore=N2                 0

ttt: pnu qat=  1  0     2.850     2.000
ttt: pnu qat=  1  1     2.800     4.000
ttt: pnu qat=  1  2     3.200     0.000
ttt: pnu qat=  1  3     4.100     0.000
ttt: pnu qat=  2  0     2.850     0.000
ttt: pnu qat=  2  1     2.800     0.000
ttt: pnu qat=  2  2     3.200     0.000
ttt: pnu qat=  2  3     4.100     0.000
 NOTE: when we have two valence: P and PZ, We assume eigen(PZ) is deeper than eigen(P).
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   2.000   2.000
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000
=== Charge for l: Qtot=Qv=     0   1.000   1.000
=== Charge for l: Qtot=Qv=     1   2.000   2.000
=== Charge for l: Qtot=Qv=     2   0.000   0.000
=== Charge for l: Qtot=Qv=     3   0.000   0.000

conf:SPEC_ATOM= Nh : --- Table for atomic configuration ---
conf When int(P)z .ne. int(P), Qval: Q for MTOcore(PZ)+MTO(P)
conf:  isp  l  int(P) int(P)z    Qval     Qcore   CoreConf
conf:    1  0       2  2         1.000    1.000 => 1,
conf:    1  1       2  2         2.000    0.000 => 
conf:    1  2       3  3         0.000    0.000 => 
conf:    1  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
conf:    2  0       2  2         1.000    1.000 => 1,
conf:    2  1       2  2         2.000    0.000 => 
conf:    2  2       3  3         0.000    0.000 => 
conf:    2  3       4  4         0.000    0.000 => 
conf:-----------------------------------------------------
usedQ=     2.000     4.000     0.000     0.000

 Species Nh:  Z=7  Qc=1  R=1.800000  Q=0  mom=-1
 mesh:   rmt=1.800000  rmax=23.783012  a=0.03  nr=223  nr(rmax)=309
 goto atomc xxx
 atomsc nmcore=           0
         Add core hole:  kcor=1  lcor=0  qcor=-1  amom=-1

  iter     qint         drho          vh0          rho0          vsum     beta
 >> level: 1  CPUsec=      0.48  enter newrho
 >>      0.49   exit  newrho          0.00
    1    7.000000   5.429E+02       35.0000    0.3482E+02      -14.0707   0.30
 >> level: 1  CPUsec=      0.49  enter newrho
 >>      0.49   exit  newrho          0.00
 >> level: 1  CPUsec=      0.49  enter newrho
 >>      0.49   exit  newrho          0.00
 >> level: 1  CPUsec=      0.49  enter newrho
 >>      0.49   exit  newrho          0.00
 >> level: 1  CPUsec=      0.49  enter newrho
 >>      0.49   exit  newrho          0.00
 >> level: 1  CPUsec=      0.49  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.50   exit  newrho          0.00
 >> level: 1  CPUsec=      0.50  enter newrho
 >>      0.51   exit  newrho          0.00
 >> level: 1  CPUsec=      0.51  enter newrho
 >>      0.51   exit  newrho          0.00
 >> level: 1  CPUsec=      0.51  enter newrho
 >>      0.51   exit  newrho          0.00
 >> level: 1  CPUsec=      0.51  enter newrho
 >>      0.51   exit  newrho          0.00
 >> level: 1  CPUsec=      0.51  enter newrho
 >>      0.51   exit  newrho          0.00
 >> level: 1  CPUsec=      0.51  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.52  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.52  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.52  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.52  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.52  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.52  enter newrho
 >>      0.52   exit  newrho          0.00
 >> level: 1  CPUsec=      0.53  enter newrho
 >>      0.53   exit  newrho          0.00
 >> level: 1  CPUsec=      0.53  enter newrho
 >>      0.53   exit  newrho          0.00
 >> level: 1  CPUsec=      0.53  enter newrho
 >>      0.53   exit  newrho          0.00
 >> level: 1  CPUsec=      0.53  enter newrho
 >>      0.53   exit  newrho          0.00
 >> level: 1  CPUsec=      0.53  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.54   exit  newrho          0.00
 >> level: 1  CPUsec=      0.54  enter newrho
 >>      0.55   exit  newrho          0.00
 >> level: 1  CPUsec=      0.55  enter newrho
 >>      0.55   exit  newrho          0.00
 >> level: 1  CPUsec=      0.55  enter newrho
 >>      0.55   exit  newrho          0.00
 >> level: 1  CPUsec=      0.55  enter newrho
 >>      0.55   exit  newrho          0.00
 >> level: 1  CPUsec=      0.55  enter newrho
 >>      0.55   exit  newrho          0.00
 >> level: 1  CPUsec=      0.55  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.56   exit  newrho          0.00
 >> level: 1  CPUsec=      0.56  enter newrho
 >>      0.57   exit  newrho          0.00
 >> level: 1  CPUsec=      0.57  enter newrho
 >>      0.57   exit  newrho          0.00
 >> level: 1  CPUsec=      0.57  enter newrho
 >>      0.57   exit  newrho          0.00
 >> level: 1  CPUsec=      0.57  enter newrho
 >>      0.57   exit  newrho          0.00
 >> level: 1  CPUsec=      0.57  enter newrho
 >>      0.57   exit  newrho          0.00
 >> level: 1  CPUsec=      0.57  enter newrho
 >>      0.58   exit  newrho          0.00
   53    7.000000   4.432E-05       27.3856    0.1206E+03      -50.8183   0.30
 >> level: 1  CPUsec=      0.58  enter newrho
 >>      0.58   exit  newrho          0.00

 end of atomsc xxxxx
 vsum=  -50.818345100396336                5
 ifives=          13
  write end of ifives

 sumev=-5.954050  etot=-79.352471  eref=0.000000

 Optimise free-atom basis for species Nh, rmt=1.8
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0   2   0.900  -1.028       0.0    116.8   -1.46783  -1.46825    2.88   1.00
 1   8   0.900  -0.412       0.0    228.4   -0.67744  -0.67788    2.86   2.00
 eigenvalue sum:  exact  -2.82402    opt basis  -2.82270    error 0.00131

 Optimise free-atom basis for species Nh, rmt=1.8
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0   4   0.900  -1.172       0.0     86.6   -1.59234  -1.59257    2.89   1.00
 1   7   0.900  -0.528       0.0    150.6   -0.76839  -0.76873    2.87   2.00
 eigenvalue sum:  exact  -3.13003    opt basis  -3.12911    error 0.00093
 tailsm: init

 tailsm: fit tails to 6 smoothed hankels, rmt= 1.80000, rsm= 0.90000
    q(fit):     0.562089    rms diff:   0.000019
    fit: r>rmt  0.562089   r<rmt  1.987643   qtot  2.549731
    rho: r>rmt  0.562089   r<rmt  2.437911   qtot  3.000000

 tailsm: spin 2 ...
    q(fit):     0.475766    rms diff:   0.000022
    fit: r>rmt  0.475766   r<rmt  1.937878   qtot  2.413645
    rho: r>rmt  0.475766   r<rmt  2.524234   qtot  3.000000
 tailsm: end
 end of freats: spid nmcore=Nh                 0

  Write mtopara.* ...
 Exit 0 LMFA 
 CPU time:    0.584s     Fri May 24 11:03:24 2013   on TT4

  ==== xxxxxxxxx ====     calls      == cpu time ===   depth 1
  entry   xxxx  xxxx                per call  total  (depth is by TIM= in ctrl.*.)
      0      0      0        1       0.58       0.58   main
      0      0      0      250       0.00       0.43   `--newrho
rdcmd:  lmf crn
HOST_INFORMATION platform: gfortran
HOST_INFORMATION compiler version: gcc version 4.6.2 (Ubuntu/Linaro 4.6.2-10ubuntu1~11.10.1) 
HOST_INFORMATION FFLAGS (<=120): -O2 -fomit-frame-pointer -funroll-loops -ffast-math -ffixed-line-length-132 -DHASIARGC -DHASGETARG -DFDATE -DHASCPUTIME 
HOST_INFORMATION LIBLOC (<=120): /usr/lib/libfftw3.so.3 /usr/lib/liblapack.so.3gf /usr/lib/libblas.so.3gf
HOST_INFORMATION uname -a (<=120): Linux TT4 3.0.0-32-generic #51-Ubuntu SMP Thu Mar 21 15:50:59 UTC 2013 x86_64 x86_64 x86_64 GNU/Linux
HOST_INFORMATION /etc/issue: Ubuntu 11.10 \n \l
HOST_INFORMATION git branch: refs/heads/master
HOST_INFORMATION git commit: 0fd9bd2cf16a41eec9261bd9877686039ea8ed99
HOST_INFORMATION linked at: Mon May 20 14:58:01 JST 2013
 -----------------------  START LMF      -----------------------
 ptenv() is called with EXT=crn
 ptenv() not supported, but continue.
 HEADER CrN in orthorhombic setting afm structure (a)
  LMF  vn 7.00(LMF 7.0)  verb 30
 special:  forces
 bz:       metal(4), tetra, invit 

                Plat                                  Qlat
   1.000000   0.000000   0.000000        1.000000   0.000000   0.000000
   0.000000   0.529396   0.000000        0.000000   1.888944   0.000000
   0.000000   0.000000   0.727140        0.000000   0.000000   1.375250
  Cell vol= 467.728041

 LATTC:  as= 2.000   tol=1.00E-08   alat=10.67083   awald= 0.258
         r1=  2.082   nkd=  99      q1=  4.667   nkg= 175

 SGROUP: 1 symmetry operations from 0 generators
 SYMLAT: Bravais system is orthorhombic with 8 symmetry operations.
 SYMCRY: crystal invariant under 2 symmetry operations for tol=1e-5
 GROUPG: the following are sufficient to generate the space group:
         my:(-0,0.2646982,0)
         my::(-0,1/2,0)
 MKSYM:  found 2 space group operations; adding inversion generated 4 ops

 SPLCLS:  5 species split into 8 classes
 Species  Class      Sites...
 Cr1      1:Cr1      1
          6:Cr12     2
 Cr2      2:Cr2      3
          7:Cr22     4
 N1       3:N1       6
 N2       4:N2       7
          8:N22      8
 Nh       5:Nh       5
 
 BZMESH:  4 irreducible QP from 16 ( 2 4 2 )  shift= T T T
 >> level: 1  CPUsec=      0.03  enter lmfp

 species data:  augmentation                           density
 spec       rmt   rsma lmxa kmxa      lmxl     rg   rsmv  kmxv foca   rfoca
 Cr1      2.600  1.040    3    5         3  0.650  1.300    15    0   1.040
 Cr2      2.600  1.040    3    5         3  0.650  1.300    15    0   1.040
 N1       1.800  0.720    3    5         3  0.450  0.900    15    0   0.720
 N2       1.800  0.720    3    5         3  0.450  0.900    15    0   0.720
 Nh       1.800  0.720    3    5         3  0.450  0.900    15    0   0.720

 gvlist: cutoff radius   7.066 gives   2787   recips of max  13824
 SGVSYM: 1555 symmetry stars found for 2787 reciprocal lattice vectors
 

 Makidx:  hamiltonian dimensions Low, Int, High, Negl: 144 0 112 0
 suham :  128 augmentation channels, 128 local potential channels  Maximum lmxa=3

 sugcut:  make orbital-dependent reciprocal vector cutoffs for tol= 1.00E-06
 spec      l    rsm    eh     gmax    last term    cutoff
  Cr1      0*   1.30  -0.01   5.718    1.01E-06    1451 
  Cr1      1*   1.30  -0.01   6.080    1.06E-06    1777 
  Cr1      2    1.30  -0.01   6.444    1.04E-06    2081 
  Cr1      0*   1.30  -0.10   5.718    1.01E-06    1451 
  Cr1      1*   1.30  -0.10   6.080    1.06E-06    1777 
  Cr1      2    1.30  -0.10   6.444    1.04E-06    2081 
  Cr2      0*   1.30  -0.01   5.718    1.01E-06    1451 
  Cr2      1*   1.30  -0.01   6.080    1.06E-06    1777 
  Cr2      2    1.30  -0.01   6.444    1.04E-06    2081 
  Cr2      0*   1.30  -0.10   5.718    1.01E-06    1451 
  Cr2      1*   1.30  -0.10   6.080    1.06E-06    1777 
  Cr2      2    1.30  -0.10   6.444    1.04E-06    2081 
  N1       0*   0.90  -0.01   8.260    4.24E-05    2787*
  N1       1*   0.90  -0.01   8.889    2.99E-04    2787*
  N1       2    0.90  -0.01   9.512    2.11E-03    2787*
  N1       0*   0.90  -0.10   8.260    4.24E-05    2787*
  N1       1*   0.90  -0.10   8.889    2.99E-04    2787*
  N1       2    0.90  -0.10   9.512    2.11E-03    2787*
  N2       0*   0.90  -0.01   8.260    4.24E-05    2787*
  N2       1*   0.90  -0.01   8.889    2.99E-04    2787*
  N2       2    0.90  -0.01   9.512    2.11E-03    2787*
  N2       0*   0.90  -0.10   8.260    4.24E-05    2787*
  N2       1*   0.90  -0.10   8.889    2.99E-04    2787*
  N2       2    0.90  -0.10   9.512    2.11E-03    2787*
  Nh       0*   0.90  -0.01   8.260    4.24E-05    2787*
  Nh       1*   0.90  -0.01   8.889    2.99E-04    2787*
  Nh       2    0.90  -0.01   9.512    2.11E-03    2787*
  Nh       0*   0.90  -0.10   8.260    4.24E-05    2787*
  Nh       1*   0.90  -0.10   8.889    2.99E-04    2787*
  Nh       2    0.90  -0.10   9.512    2.11E-03    2787*

 iors  : read restart file (binary, mesh density) 
 iors  : empty file ... nothing read

 rdovfa: read and overlap free-atom densities (mesh density) ...
 rdovfa: expected Cr1,     read Cr1      with rmt=  2.6000  mesh   323  0.030
 rdovfa: expected Cr2,     read Cr2      with rmt=  2.6000  mesh   323  0.030
 rdovfa: expected N1,      read N1       with rmt=  1.8000  mesh   223  0.030
 rdovfa: expected N2,      read N2       with rmt=  1.8000  mesh   223  0.030
 rdovfa: expected Nh,      read Nh       with rmt=  1.8000  mesh   223  0.030

 Free atom and overlapped crystal site charges:
   ib    true(FA)    smooth(FA)  true(OV)    smooth(OV)    local
    1    4.437401    2.388901    6.151780    4.103280    2.048500
 amom    3.819412    1.733094    3.823563    1.737246    2.086317
    2    4.437401    2.388901    6.153024    4.104524    2.048500
 amom    3.819412    1.733094    3.825349    1.739032    2.086317
    3    4.437401    2.388901    6.152839    4.104339    2.048500
 amom   -3.819412   -1.733094   -3.778303   -1.691986   -2.086317
    4    4.437401    2.388901    6.189055    4.140555    2.048500
 amom   -3.819412   -1.733094   -3.800190   -1.713873   -2.086317
    5    4.962145    3.925521    5.494697    4.458073    1.036624
 amom   -0.086323    0.049764   -0.048755    0.087331   -0.136087
    6    3.774944    3.457863    4.305112    3.988031    0.317081
 amom    0.000000    0.000000    0.038126    0.038126    0.000000
    7    3.774944    3.457863    4.307008    3.989927    0.317081
 amom    0.000000    0.000000   -0.037118   -0.037118    0.000000
    8    3.774944    3.457863    4.306887    3.989806    0.317081
 amom    0.000000    0.000000   -0.037069   -0.037069    0.000000

 Smooth charge on mesh:           34.818134    moment    0.136087
 Sum of local charges:            10.181866    moments  -0.136087
 Total valence charge:            44.999999    moment   -0.000000
 Sum of core charges:             79.000000    moment   -1.000000
 Sum of nuclear charges:        -124.000000
 Homogeneous background:           0.000000
 Deviation from neutrality:       -0.000001

 --- BNDFP:  begin iteration 1 of 2 ---

 vvvvves: avg es pot at rmt= 0.609977  avg sphere pot= 0.550030  vconst=-0.609977

 smooth rhoves     86.985734   charge    34.818134
 smvxcm: all smrho_w is positive
 smooth rhoeps =  -29.195523 ( -14.647323, -14.548200)
         rhomu =  -38.112259 ( -19.131244, -18.981015)
       avg vxc =   -0.892623 (  -0.893769,  -0.891478)

 locpot:

 site  1  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0      7309
 vxcnsp (warning): negative rho: min val =  -1.98E-04
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0      7309
 vxcnsp (warning): negative rho: min val =  -1.98E-04
 potential shift to crystal energy zero:    0.000623

 site  2  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0      7360
 vxcnsp (warning): negative rho: min val =  -2.20E-04
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0      7360
 vxcnsp (warning): negative rho: min val =  -2.20E-04
 potential shift to crystal energy zero:    0.000656

 site  3  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 vxcns2 (warning): nr*np=     10336  negative density # of points=      6978         0
 vxcnsp (warning): negative rho: min val =  -1.10E-04
 vxcns2 (warning): nr*np=     10336  negative density # of points=      6978         0
 vxcnsp (warning): negative rho: min val =  -1.10E-04
 potential shift to crystal energy zero:    0.000646

 site  4  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 potential shift to crystal energy zero:    0.000625

 site  5  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 core hole:  kcor=1  lcor=0  qcor=-1  amom=-1
 potential shift to crystal energy zero:   -0.019536

 site  6  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.018475

 site  7  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.018450

 site  8  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.018456

 Energy terms:             smooth           local           total
   rhoval*vef            -91.686322      -215.183010      -306.869333
   rhoval*ves           -108.946332      -127.398932      -236.345264
   psnuc*ves             282.917800    -34595.988587    -34313.070787
   utot                   86.985734    -17361.693760    -17274.708026
   rho*exc               -29.195523      -396.074958      -425.270482
   rho*vxc               -38.112259      -524.135907      -562.248166
   valence chg            34.818134        10.181866        44.999999
   valence mag             0.136087        -1.136087        -1.000000
   core charge            79.000000        -0.000000        79.000000

 Charges:  valence    45.00000   cores    79.00000   nucleii  -124.00000
    hom background     0.00000   deviation from neutrality:     -0.00000
 -------- qplist --------
    1   0.250   0.236   0.344
    2   0.750   0.236   0.344
    3   0.250   0.708   0.344
    4   0.750   0.708   0.344
 sigmamode= F
  gen_hamindex: --- Hamiltonian index ---
  ib l  k offl(iorb)+1  offl(iorb)+2*l+1  trim(spec)
  1  0  1      1    1   Cr1
  1  1  1      2    4   Cr1
  1  2  1      5    9   Cr1
  1  0  2     10   10   Cr1
  1  1  2     11   13   Cr1
  1  2  2     14   18   Cr1
  2  0  1     19   19   Cr1
  2  1  1     20   22   Cr1
  2  2  1     23   27   Cr1
  2  0  2     28   28   Cr1
  2  1  2     29   31   Cr1
  2  2  2     32   36   Cr1
  3  0  1     37   37   Cr2
  3  1  1     38   40   Cr2
  3  2  1     41   45   Cr2
  3  0  2     46   46   Cr2
  3  1  2     47   49   Cr2
  3  2  2     50   54   Cr2
  4  0  1     55   55   Cr2
  4  1  1     56   58   Cr2
  4  2  1     59   63   Cr2
  4  0  2     64   64   Cr2
  4  1  2     65   67   Cr2
  4  2  2     68   72   Cr2
  5  0  1     73   73   Nh
  5  1  1     74   76   Nh
  5  2  1     77   81   Nh
  5  0  2     82   82   Nh
  5  1  2     83   85   Nh
  5  2  2     86   90   Nh
  6  0  1     91   91   N1
  6  1  1     92   94   N1
  6  2  1     95   99   N1
  6  0  2    100  100   N1
  6  1  2    101  103   N1
  6  2  2    104  108   N1
  7  0  1    109  109   N2
  7  1  1    110  112   N2
  7  2  1    113  117   N2
  7  0  2    118  118   N2
  7  1  2    119  121   N2
  7  2  2    122  126   N2
  8  0  1    127  127   N2
  8  1  1    128  130   N2
  8  2  1    131  135   N2
  8  0  2    136  136   N2
  8  1  2    137  139   N2
  8  2  2    140  144   N2
 gen_hamindex: not readin QGpsi.
 procid llmfgw=           0 F
  end of hambls mode=           0
 bndfp:  kpt 1 of 4, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.2097 -1.1213 -1.0829 -1.0440 -0.5077 -0.4654 -0.4393 -0.4005 -0.3543
 -0.3168 -0.3088 -0.2902 -0.2771 -0.2514 -0.2167 -0.1980  0.0489  0.0986
  0.1107  0.1189  0.1595  0.1612  0.2454  0.2760  0.2828  0.2986  0.3327
  0.3486  0.3570  0.3665  0.4017  0.4111  0.5130  0.5276  0.5322  0.5436
  0.6579  0.7438  0.8163  0.9011  1.0468  1.0941  1.1177  1.1804  1.2192
  1.2908  1.3026  1.3818  1.4184  1.4695  1.5299  1.6855  1.7843  1.8145
  1.8755  1.9597  2.0036  2.1156  2.1428  2.1562  2.2966  2.4148  2.4200
  2.4589  2.4872  2.5915  2.6234  2.6601  2.7003  2.7250  2.7804  2.8494
  2.8916  2.9130  2.9779  2.9969  3.0154  3.1028  3.2200  3.2366  3.3688
  3.3814  3.5132  3.7177  3.7279  3.8066  3.8366  3.8649  3.8813  4.0049
  4.0934  4.1111  4.1966  4.2874  4.3147  4.3816  4.4107  4.4332  4.5435
  4.5794  4.6656  4.7443  4.7710  4.8451  4.9655  5.0288  5.0425  5.1469
  5.2939  5.3338  5.5031  5.6634  5.9173  5.9503  6.0190  6.1526  6.1627
  6.3225  6.3593  6.5357  6.6058  6.7860  6.8423  6.8858  6.9716  6.9848
  7.2064  7.3407  7.4613  7.5211  7.9212  8.1274  8.4497  8.6672  8.6697
  8.8353  9.0308  9.4275  9.4713  9.6144  9.7144 10.0613 11.1084 12.3635
nev nmx ndim evl(nev)=  144  144  144    12.36351
 bndfp:  kpt 1 of 4, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.2919 -1.1436 -1.0812 -1.0519 -0.5364 -0.5012 -0.4776 -0.4425 -0.3788
 -0.3397 -0.3108 -0.2932 -0.2764 -0.2668 -0.2372 -0.2038  0.0444  0.0924
  0.1065  0.1198  0.1526  0.1611  0.2449  0.2760  0.2918  0.2956  0.3308
  0.3513  0.3585  0.3687  0.4078  0.4167  0.4913  0.5116  0.5290  0.5388
  0.6467  0.7348  0.8088  0.8934  1.0403  1.0807  1.1181  1.1818  1.2159
  1.2871  1.3051  1.3825  1.4157  1.4668  1.5254  1.6822  1.7870  1.8083
  1.8778  1.9617  2.0023  2.1116  2.1424  2.1566  2.2873  2.4051  2.4246
  2.4602  2.4867  2.5863  2.6189  2.6578  2.6911  2.7216  2.7792  2.8459
  2.8854  2.9082  2.9783  2.9957  3.0111  3.0999  3.2176  3.2300  3.3659
  3.3785  3.5122  3.7139  3.7259  3.8019  3.8330  3.8622  3.8836  4.0019
  4.0890  4.1083  4.1939  4.2876  4.3089  4.3811  4.4044  4.4289  4.5412
  4.5776  4.6626  4.7382  4.7676  4.8384  4.9647  5.0204  5.0470  5.1417
  5.2904  5.3322  5.5001  5.6554  5.9047  5.9418  6.0107  6.1277  6.1588
  6.3103  6.3534  6.5303  6.6013  6.7814  6.8381  6.8828  6.9612  6.9794
  7.2009  7.3368  7.4396  7.5191  7.9175  8.1212  8.4364  8.6509  8.6641
  8.8327  9.0200  9.4306  9.4530  9.6031  9.7091 10.0533 11.0954 12.3471
nev nmx ndim evl(nev)=  144  144  144    12.34713
 DOS window (-1,0) reset to (-1.7097,0.9000)

 Interpolate to Fermi energy for qval=   45.000
 trial Fermi energies:      0.30000     0.40000     0.50000
 band occupations:         49.56094    59.83655    64.90224
 magnetic moment:          -0.28169     0.28881    -0.93920
mshn3p: qval outside window; extrapolating
 weights from quad fit:     1.55279    -0.77376     0.22097
 interpolated charge:      49.56094    59.83655    64.90224  ->   45.00000
 eigenvalue sum:          -14.49315   -10.89178    -8.74076  ->  -16.00866
 entropy term:             -0.00022    -0.00137     0.00056  ->    0.00084
 interpolated moment:      -0.28169     0.28881    -0.93920  ->   -0.86841
 old energy window:   ef=   0.40000   plusminus  0.10000
 new energy window:   ef=   0.26682   plusminus  0.26637

 BZWTS : --- Tetrahedron Integration ---
 BZINTS: Fermi energy:      0.262558;  45.000000 electrons
         Sum occ. bands:  -15.794503, incl. Bloechl correction: -0.003052
         Mag. moment:       0.000000

 Saved qp weights ...

 mkrout:  Qtrue      sm,loc       local        true mm   smooth mm    local mm
   1    5.641901    3.426882    2.215019      3.044885    0.746356    2.298528
       contr. to mm extrapolated for r>rmt:   0.136232 est. true mm = 3.181117
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -615.13445  sum tc=  1034.93829  rho(rmax) 0.00040
 sum q= 9.00  sum ec=  -613.66667  sum tc=  1035.09817  rho(rmax) 0.00047
   2    5.090461    3.296809    1.793652      3.004182    0.757996    2.246187
       contr. to mm extrapolated for r>rmt:   0.150547 est. true mm = 3.154729
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -615.13113  sum tc=  1034.94091  rho(rmax) 0.00040
 sum q= 9.00  sum ec=  -613.66318  sum tc=  1035.10166  rho(rmax) 0.00047
   3    5.395260    3.347690    2.047570     -3.586134   -0.854063   -2.732070
       contr. to mm extrapolated for r>rmt:  -0.116038 est. true mm =-3.702172
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -613.67012  sum tc=  1035.08617  rho(rmax) 0.00047
 sum q= 9.00  sum ec=  -615.13531  sum tc=  1034.94410  rho(rmax) 0.00040
   4    5.240652    3.459241    1.781411     -3.114419   -0.779090   -2.335329
       contr. to mm extrapolated for r>rmt:  -0.135979 est. true mm =-3.250398
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -613.71298  sum tc=  1035.04144  rho(rmax) 0.00047
 sum q= 9.00  sum ec=  -615.17859  sum tc=  1034.89692  rho(rmax) 0.00041
   5    6.183744    4.313405    1.870339     -0.146887    0.005472   -0.152359
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 0.00  sum ec=     0.00000  sum tc=     0.00000  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -32.26271  sum tc=    47.42333  rho(rmax) 0.00000
   6    5.291552    4.184878    1.106674     -0.008153   -0.002984   -0.005169
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 1.00  sum ec=   -27.53926  sum tc=    43.54266  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -27.53907  sum tc=    43.54310  rho(rmax) 0.00000
   7    5.299592    4.207045    1.092547     -0.028355   -0.028120   -0.000235
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 1.00  sum ec=   -27.53962  sum tc=    43.54304  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -27.53981  sum tc=    43.54262  rho(rmax) 0.00000
   8    5.275417    4.185372    1.090045     -0.029281   -0.028680   -0.000601
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 1.00  sum ec=   -27.53963  sum tc=    43.54305  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -27.53982  sum tc=    43.54263  rho(rmax) 0.00000

 Symmetrize density..

 Make new boundary conditions for phi,phidot..
  ebar: 
    without lo    : ebar = center of gravity of occupied states
    with lo & PZ>P: ebar for lo is meaningless(zero is shown). Use empty-sphere PZ.
                    ebar for valence is at the center of gravity of occ. states.
    with lo & PZ<P: ebar for lo is by atomic calculation phidx for given PZ
                    ebar for valence is at the Fermi energy.
  idmod=0-> If P=prty(fractional part is log.-derivative)<pfeee, we use pfree.

 site    1   species   1:Cr1     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.207527   -1.515112    4.900000    4.194753    4.500000    4.500000
 spn 2 0    0.181065   -1.538273    4.900000    4.180904    4.500000    4.500000
 1     0    0.352825   -0.464816    4.900000    4.271822    4.250000    4.271822
 spn 2 0    0.318828   -0.355591    4.900000    4.271244    4.250000    4.271244
 2     0    3.670339   -0.088232    3.800000    3.691935    3.147584    3.691935
 spn 2 0    0.680944   -0.555938    3.800000    3.215497    3.147584    3.215497
 3     0    0.112702   -0.128712    4.100000    4.130694    4.102416    4.130694
 spn 2 0    0.117671   -0.115071    4.100000    4.127987    4.102416    4.127987

 site    2   species   1:Cr1     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.207553   -1.392002    4.900000    4.211751    4.500000    4.500000
 spn 2 0    0.179275   -1.481329    4.900000    4.187119    4.500000    4.500000
 1     0    0.348410   -0.490635    4.900000    4.265401    4.250000    4.265401
 spn 2 0    0.315329   -0.369732    4.900000    4.267630    4.250000    4.267630
 2     0    3.379684   -0.095193    3.800000    3.681154    3.147584    3.681154
 spn 2 0    0.430787   -1.033267    3.800000    3.153046    3.147584    3.153046
 3     0    0.111674   -0.144169    4.100000    4.129967    4.102416    4.129967
 spn 2 0    0.117748   -0.112401    4.100000    4.128072    4.102416    4.128072

 site    3   species   2:Cr2     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.180966   -1.330801    4.900000    4.206923    4.500000    4.500000
 spn 2 0    0.208622   -1.575034    4.900000    4.187267    4.500000    4.500000
 1     0    0.320890   -0.395543    4.900000    4.262401    4.250000    4.262401
 spn 2 0    0.343706   -0.533665    4.900000    4.255302    4.250000    4.255302
 2     0    0.283807   -1.772436    3.800000    3.113432    3.147584    3.147584
 spn 2 0    3.826121   -0.083440    3.800000    3.697903    3.147584    3.697903
 3     0    0.118900   -0.130044    4.130000    4.127500    4.102416    4.127500
 spn 2 0    0.112248   -0.177516    4.130000    4.128432    4.102416    4.128432

 site    4   species   2:Cr2     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.189515   -1.312119    4.900000    4.211719    4.500000    4.500000
 spn 2 0    0.221726   -1.283603    4.900000    4.232408    4.500000    4.500000
 1     0    0.340753   -0.354634    4.900000    4.275572    4.250000    4.275572
 spn 2 0    0.375427   -0.485853    4.900000    4.269998    4.250000    4.269998
 2     0    0.413015   -1.272380    3.800000    3.137365    3.147584    3.147584
 spn 2 0    3.461594   -0.107595    3.800000    3.677107    3.147584    3.677107
 3     0    0.119833   -0.112888    4.130000    4.128888    4.102416    4.128888
 spn 2 0    0.118788   -0.131874    4.130000    4.131249    4.102416    4.131249

 site    5   species   5:Nh      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
  node =           2
 (warning) failed to find proper node count for l=0  ebar=4.0591: pnu not calc
 0     1    0.796753    4.059107    2.850000    2.850000    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=3.4802: pnu not calc
 spn 2 1    0.831154    3.480153    2.850000    2.850000    2.500000    2.850000
 1     0    2.181809   -0.440337    2.800000    2.823122    2.250000    2.823122
 spn 2 0    2.307535   -0.569482    2.800000    2.811650    2.250000    2.811650
 2     0    0.034947   -0.554024    3.200000    3.178567    3.147584    3.178567
 spn 2 0    0.023933   -0.628052    3.200000    3.174247    3.147584    3.174247
 3     0    0.004920    0.150474    4.100000    4.122057    4.102416    4.122057
 spn 2 0    0.002694    0.104552    4.100000    4.120873    4.102416    4.120873

 site    6   species   3:N1      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
  node =           2
 (warning) failed to find proper node count for l=0  ebar=5.2356: pnu not calc
 0     1    0.754032    5.235572    2.850000    2.850000    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=5.4035: pnu not calc
 spn 2 1    0.760910    5.403544    2.850000    2.850000    2.500000    2.850000
 1     0    1.846082   -0.209510    2.800000    2.839887    2.250000    2.839887
 spn 2 0    1.864527   -0.209646    2.800000    2.838778    2.250000    2.838778
 2     0    0.036820   -0.556982    3.200000    3.182017    3.147584    3.182017
 spn 2 0    0.022113   -0.695692    3.200000    3.174797    3.147584    3.174797
 3     0    0.004766    0.076546    4.100000    4.122126    4.102416    4.122126
 spn 2 0    0.002302   -0.033548    4.100000    4.119980    4.102416    4.119980

 site    7   species   4:N2      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
  node =           2
 (warning) failed to find proper node count for l=0  ebar=5.2753: pnu not calc
 0     1    0.761794    5.275308    2.850000    2.850000    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=5.0301: pnu not calc
 spn 2 1    0.759105    5.030081    2.850000    2.850000    2.500000    2.850000
 1     0    1.851499   -0.231371    2.800000    2.833506    2.250000    2.833506
 spn 2 0    1.859883   -0.230934    2.800000    2.834705    2.250000    2.834705
 2     0    0.020022   -0.797739    3.200000    3.170264    3.147584    3.170264
 spn 2 0    0.039584   -0.553119    3.200000    3.182277    3.147584    3.182277
 3     0    0.002304   -0.064556    4.100000    4.119471    4.102416    4.119471
 spn 2 0    0.005402    0.122998    4.100000    4.123001    4.102416    4.123001

 site    8   species   4:N2      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
  node =           2
 (warning) failed to find proper node count for l=0  ebar=5.3313: pnu not calc
 0     1    0.759550    5.331285    2.850000    2.850000    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=5.1221: pnu not calc
 spn 2 1    0.756031    5.122096    2.850000    2.850000    2.500000    2.850000
 1     0    1.840425   -0.236824    2.800000    2.832090    2.250000    2.832090
 spn 2 0    1.850858   -0.236837    2.800000    2.833182    2.250000    2.833182
 2     0    0.020948   -0.749225    3.200000    3.172415    3.147584    3.172415
 spn 2 0    0.040362   -0.541189    3.200000    3.182887    3.147584    3.182887
 3     0    0.002144   -0.073272    4.100000    4.119320    4.102416    4.119320
 spn 2 0    0.005097    0.114550    4.100000    4.122844    4.102416    4.122844

 Harris energy:
 sumev=      -15.794503  val*vef=    -306.869333   sumtv=     291.074829
 sumec=    -5112.792354  cor*vef=  -13724.063095   ttcor=    8611.270741
 rhoeps=    -425.270482     utot=  -17274.708026    ehar=   -8797.632937
 smvxcm: all smrho_w is positive
 smvxcm: all smrho_w is positive
 smvxcm: all smrho_w is positive

 Harris correction to forces: shift in free-atom density              
  ib         delta-n dVes             delta-n dVxc               total
   1  -30.16    0.00   -1.04    -4.98    0.00   -0.09    35.14   -0.00    1.13
   2  131.53   -0.00    0.68    16.31   -0.00    0.05  -147.84    0.00   -0.73
   3 -129.24   -0.00   -0.70   -15.88    0.00   -0.04   145.11   -0.00    0.74
   4   33.05    0.00    0.68     2.72   -0.00    0.05   -35.77    0.00   -0.73
   5 -121.74   -0.00    2.62   -19.81    0.00    0.23   141.55   -0.00   -2.85
   6  -15.09   -0.00   -1.51     7.26   -0.00   -0.11     7.83    0.00    1.62
   7  -61.76   -0.00    1.77     4.91    0.00    0.11    56.85   -0.00   -1.89
   8   94.49   -0.00   -2.05    -1.84    0.00   -0.15   -92.65   -0.00    2.20
 shift forces to make zero average correction:           13.78   -0.00   -0.06

 srhov:    -72.522478   -216.310349   -288.832827 sumev=  -15.794503   sumtv=  273.038324

 vvvvves: avg es pot at rmt= 0.726546  avg sphere pot= 0.552737  vconst=-0.726546

 smooth rhoves     82.266396   charge    32.002744
 smvxcm: all smrho_w is positive
 smooth rhoeps =  -26.124986 ( -12.984958, -13.140029)
         rhomu =  -34.075019 ( -16.917197, -17.157822)
       avg vxc =   -0.867684 (  -0.866384,  -0.868984)

 locpot:

 site  1  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F

 site  2  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0       320
 vxcnsp (warning): negative rho: min val =  -1.45E-02

 site  3  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F
 vxcns2 (warning): nr*np=     10336  negative density # of points=      1486         0
 vxcnsp (warning): negative rho: min val =  -4.92E-02

 site  4  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F
 vxcns2 (warning): nr*np=     10336  negative density # of points=       664         0
 vxcnsp (warning): negative rho: min val =  -2.47E-02

 site  5  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F
 core hole:  kcor=1  lcor=0  qcor=-1  amom=-1

 site  6  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F

 site  7  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F

 site  8  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F

 Energy terms:             smooth           local           total
   rhoval*vef            -66.108319      -221.667220      -287.775540
   rhoval*ves           -110.833032      -106.808320      -217.641352
   psnuc*ves             275.365824    -34525.759673    -34250.393850
   utot                   82.266396    -17316.283997    -17234.017601
   rho*exc               -26.124986      -397.080678      -423.205664
   rho*vxc               -34.075019      -525.418786      -559.493805
   valence chg            32.002744        12.997256        45.000000
   valence mag            -0.187362        -1.681049        -1.868411
   core charge            79.000000         0.000000        79.000000

 Charges:  valence    45.00000   cores    79.00000   nucleii  -124.00000
    hom background     0.00000   deviation from neutrality:      0.00000

 Kohn-Sham energy:
 sumtv=      273.038324  sumtc=      8588.728081   ekin=     8861.766405
 rhoep=     -423.205664   utot=    -17234.017601   ehks=    -8795.456859
 mag. mom=    -0.868411  (bands)       -1.868411  (output rho)

 Forces, with eigenvalue correction
  ib           estatic                  eigval                    total
   1  -11.85    0.00    0.10   107.73   -0.00    0.03    95.88    0.00    0.13
   2   33.24   -0.00   -0.12  -152.87    0.00   -0.14  -119.63    0.00   -0.26
   3  -14.54   -0.00    0.11    57.20   -0.00    0.06    42.66   -0.00    0.16
   4   -7.13    0.00   -0.09    25.42    0.00   -0.35    18.28    0.00   -0.44
   5  -37.15    0.00   -0.80    -6.75   -0.00    1.37   -43.89   -0.00    0.56
   6   38.59   -0.00    0.80   -43.03    0.00   -1.11    -4.44   -0.00   -0.32
   7   33.87   -0.00   -0.76   -67.32   -0.00    1.45   -33.45   -0.00    0.69
   8  -35.03    0.00    0.77    79.62    0.00   -1.30    44.59    0.00   -0.53
 Maximum Harris force = 120 mRy/au (site 2)  Max eval correction = 161.6

 Symmetrize forces ...
  
 mixing: mode=A  nmix=3  beta=.5  elind=1.608  kill=4
 mixrealsmooth= T
 wgtsmooth=  8.50517271799714619E-003
 mixrho:  sought 3 iter from file mixm; read 0.  RMS DQ=2.96e-2
 AMIX: nmix=0 mmix=8  nelts=40992  beta=0.5  tm=5  rmsdel=1.48e-2
 mixrho: add corrections to qcell smrho =  0.28251D-06  0.30200D-09
 unscreened rms difference:  smooth  0.034015   local  0.048532
   screened rms difference:  smooth  0.027319   local  0.048532   tot  0.029570
 mixrho: all smrho are positive for isp=  1
 mixrho: all smrho are positive for isp=  2
 vessm= -0.72654632238034400     
### Add vref to eigenvalues to get relative to vaccum=   -0.695139
### mean estatic potential by superposition of atoms eV=  -26.863567
### VBM=    -5.885620 eV CBM=    -5.885620 eV estatic_pot=  -26.863567 eV
  not readin vesintatm.* ---> not show VBM. or you need to repeat new lmfa again.

 iors  : write restart file (binary, mesh density) 

   it  1  of  2    ehf=   -8797.632937   ehk=   -8795.456859
h mmom=-1.8684112 ehf=-8797.6329369 ehk=-8795.4568593

 --- BNDFP:  begin iteration 2 of 2 ---

 vvvvves: avg es pot at rmt= 0.638465  avg sphere pot= 0.551383  vconst=-0.638465

 smooth rhoves     83.230769   charge    33.410439
 smvxcm: all smrho_w is positive
 smooth rhoeps =  -27.135416 ( -13.549356, -13.586059)
         rhomu =  -35.397401 ( -17.669819, -17.727582)
       avg vxc =   -0.889740 (  -0.889813,  -0.889666)

 locpot:

 site  1  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 potential shift to crystal energy zero:    0.004746

 site  2  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 potential shift to crystal energy zero:    0.004780

 site  3  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 vxcns2 (warning): nr*np=     10336  negative density # of points=       364         0
 vxcnsp (warning): negative rho: min val =  -1.59E-02
 potential shift to crystal energy zero:    0.004774

 site  4  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 vxcns2 (warning): nr*np=     10336  negative density # of points=         4         0
 vxcnsp (warning): negative rho: min val =  -7.48E-05
 potential shift to crystal energy zero:    0.004627

 site  5  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 core hole:  kcor=1  lcor=0  qcor=-1  amom=-1
 potential shift to crystal energy zero:   -0.017702

 site  6  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.016751

 site  7  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.016747

 site  8  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.016762

 Energy terms:             smooth           local           total
   rhoval*vef            -79.630105      -221.526667      -301.156772
   rhoval*ves           -111.729376      -119.197900      -230.927276
   psnuc*ves             278.190914    -34563.543476    -34285.352562
   utot                   83.230769    -17341.370688    -17258.139919
   rho*exc               -27.135416      -397.234245      -424.369661
   rho*vxc               -35.397401      -525.648097      -561.045498
   valence chg            33.410439        11.589561        45.000000
   valence mag            -0.025638        -1.408568        -1.434206
   core charge            79.000000         0.000000        79.000000

 Charges:  valence    45.00000   cores    79.00000   nucleii  -124.00000
    hom background     0.00000   deviation from neutrality:      0.00000
 -------- qplist --------
    1   0.250   0.236   0.344
    2   0.750   0.236   0.344
    3   0.250   0.708   0.344
    4   0.750   0.708   0.344
 sigmamode= F
 procid llmfgw=           0 F
 bndfp:  kpt 1 of 4, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.1480 -1.0395 -0.9930 -0.9454 -0.4799 -0.4326 -0.4041 -0.3694 -0.3098
 -0.2839 -0.2735 -0.2586 -0.2415 -0.1960 -0.1780 -0.1518 -0.0723 -0.0594
 -0.0392  0.0288  0.0518  0.0640  0.1110  0.1617  0.1869  0.2349  0.3120
  0.3201  0.3432  0.3593  0.4304  0.4460  0.5615  0.5782  0.5860  0.6292
  0.7081  0.7873  0.8370  0.9592  1.0486  1.0962  1.1642  1.1804  1.2862
  1.3238  1.3497  1.3857  1.4602  1.4794  1.5648  1.7228  1.8312  1.8539
  1.9003  1.9773  2.0765  2.1414  2.2251  2.2452  2.2845  2.4138  2.4257
  2.5147  2.5467  2.5907  2.6566  2.7076  2.7732  2.8005  2.8608  2.9064
  2.9219  2.9559  3.0246  3.0487  3.0803  3.2104  3.2526  3.3511  3.3909
  3.4346  3.5238  3.6629  3.7391  3.7674  3.8414  3.8826  3.9858  4.0081
  4.0811  4.1419  4.1818  4.2876  4.2942  4.3671  4.4060  4.4973  4.5444
  4.5541  4.6110  4.7227  4.7712  4.7937  4.9648  5.0672  5.1833  5.2319
  5.3211  5.4043  5.4947  5.7279  5.9535  5.9926  6.0974  6.2111  6.2592
  6.3045  6.4395  6.6020  6.6535  6.7931  6.8204  6.9560  6.9975  7.0526
  7.3101  7.4227  7.5764  7.6187  8.0715  8.2079  8.5959  8.7386  8.8729
  9.0287  9.1551  9.5620  9.6394  9.6865  9.8353 10.2655 11.3813 12.5982
nev nmx ndim evl(nev)=  144  144  144    12.59816
 bndfp:  kpt 1 of 4, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.2271 -1.0629 -0.9931 -0.9546 -0.4997 -0.4509 -0.4292 -0.4028 -0.3465
 -0.3127 -0.2944 -0.2671 -0.2452 -0.2271 -0.2018 -0.1677 -0.0794 -0.0613
 -0.0461 -0.0120  0.0037  0.0362  0.1177  0.1450  0.1666  0.2064  0.2592
  0.2794  0.2830  0.3036  0.3564  0.3628  0.4540  0.4816  0.5071  0.5269
  0.6808  0.7568  0.8117  0.9238  1.0277  1.0686  1.1472  1.1715  1.2588
  1.3046  1.3225  1.3562  1.4192  1.4594  1.5283  1.6990  1.7925  1.8249
  1.8946  1.9527  2.0384  2.1164  2.1865  2.2107  2.2466  2.3929  2.4215
  2.4825  2.5158  2.5615  2.6511  2.6659  2.7345  2.7748  2.8475  2.8649
  2.8912  2.9232  2.9776  2.9910  3.0429  3.1773  3.2218  3.3164  3.3475
  3.4123  3.4944  3.6545  3.7188  3.7473  3.8224  3.8700  3.9647  3.9897
  4.0501  4.1189  4.1658  4.2553  4.2787  4.3631  4.3832  4.4567  4.5124
  4.5322  4.5928  4.7104  4.7453  4.7781  4.9561  5.0307  5.1448  5.2104
  5.3015  5.3869  5.4640  5.6996  5.9284  5.9806  6.0813  6.1916  6.2393
  6.2937  6.4256  6.5809  6.6360  6.7748  6.8098  6.9460  6.9612  7.0383
  7.2844  7.4022  7.5536  7.6020  8.0499  8.1888  8.5767  8.7260  8.8282
  9.0120  9.1255  9.5525  9.6040  9.6694  9.8111 10.2467 11.3340 12.5634
nev nmx ndim evl(nev)=  144  144  144    12.56341

 Interpolate to Fermi energy for qval=   45.000
 trial Fermi energies:      0.00045     0.26682     0.53318
 band occupations:         39.12763    52.86084    67.70054
 magnetic moment:          -1.15698    -1.05746    -3.70094
 weights from quad fit:     0.43943     0.68361    -0.12305
 interpolated charge:      39.12763    52.86084    67.70054  ->   45.00000
 eigenvalue sum:          -16.28141   -14.46760    -8.70072  ->  -15.97425
 entropy term:              0.00068     0.00076    -0.00046  ->    0.00088
 interpolated moment:      -1.15698    -1.05746    -3.70094  ->   -0.77592
 old energy window:   ef=   0.26682   plusminus  0.26637
 new energy window:   ef=   0.11699   plusminus  0.29965

 BZWTS : --- Tetrahedron Integration ---
 BZINTS: Fermi energy:      0.130956;  45.000000 electrons
         Sum occ. bands:  -15.987376, incl. Bloechl correction: -0.002888
         Mag. moment:       0.100747

 Saved qp weights ...

 mkrout:  Qtrue      sm,loc       local        true mm   smooth mm    local mm
   1    5.186363    2.738104    2.448259      2.567030    0.683395    1.883635
       contr. to mm extrapolated for r>rmt:   0.080137 est. true mm = 2.647167
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -617.15794  sum tc=  1036.43651  rho(rmax) 0.00036
 sum q= 9.00  sum ec=  -615.84484  sum tc=  1036.62568  rho(rmax) 0.00041
   2    6.620053    3.185626    3.434427      3.424762    0.595946    2.828817
       contr. to mm extrapolated for r>rmt:   0.020039 est. true mm = 3.444802
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -618.95001  sum tc=  1037.60791  rho(rmax) 0.00032
 sum q= 9.00  sum ec=  -617.64202  sum tc=  1037.81796  rho(rmax) 0.00037
   3    5.706629    2.860232    2.846397     -3.239691   -0.706141   -2.533551
       contr. to mm extrapolated for r>rmt:  -0.064426 est. true mm =-3.304117
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -616.43856  sum tc=  1037.04956  rho(rmax) 0.00040
 sum q= 9.00  sum ec=  -617.86695  sum tc=  1036.84718  rho(rmax) 0.00034
   4    6.561428    3.257164    3.304264     -3.440390   -0.543035   -2.897355
       contr. to mm extrapolated for r>rmt:  -0.024066 est. true mm =-3.464457
 getcor:  qcore= 18.00  qsc= 18.00  konf = 4  4  3  4 
 sum q= 9.00  sum ec=  -617.55980  sum tc=  1037.75737  rho(rmax) 0.00037
 sum q= 9.00  sum ec=  -618.89095  sum tc=  1037.55387  rho(rmax) 0.00033
   5    5.653858    4.179075    1.474783     -0.143227    0.028149   -0.171376
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 0.00  sum ec=     0.00000  sum tc=     0.00000  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -31.97025  sum tc=    47.38864  rho(rmax) 0.00000
   6    4.506001    3.840510    0.665492      0.016196    0.037941   -0.021745
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 1.00  sum ec=   -27.19295  sum tc=    43.50986  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -27.19372  sum tc=    43.50923  rho(rmax) 0.00000
   7    4.483447    3.839382    0.644065      0.017117    0.003847    0.013270
       contr. to mm extrapolated for r>rmt:   0.017785 est. true mm = 0.034902
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 1.00  sum ec=   -27.18786  sum tc=    43.50926  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -27.18825  sum tc=    43.50819  rho(rmax) 0.00000
   8    4.521385    3.851034    0.670351      0.050909    0.034887    0.016022
       contr. to mm extrapolated for r>rmt:   0.000107 est. true mm = 0.051016
 getcor:  qcore=  2.00  qsc=  2.00  konf = 2  2  3  4 
 sum q= 1.00  sum ec=   -27.20214  sum tc=    43.51117  rho(rmax) 0.00000
 sum q= 1.00  sum ec=   -27.20254  sum tc=    43.50995  rho(rmax) 0.00000

 Symmetrize density..

 Make new boundary conditions for phi,phidot..
  ebar: 
    without lo    : ebar = center of gravity of occupied states
    with lo & PZ>P: ebar for lo is meaningless(zero is shown). Use empty-sphere PZ.
                    ebar for valence is at the center of gravity of occ. states.
    with lo & PZ<P: ebar for lo is by atomic calculation phidx for given PZ
                    ebar for valence is at the Fermi energy.
  idmod=0-> If P=prty(fractional part is log.-derivative)<pfeee, we use pfree.

 site    1   species   1:Cr1     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.226145   -1.238494    4.500000    4.243849    4.500000    4.500000
 spn 2 0    0.195957   -2.292154    4.500000    4.129134    4.500000    4.500000
 1     0    0.378729   -0.631529    4.271822    4.242982    4.250000    4.250000
 spn 2 0    0.333516   -0.600911    4.271244    4.229794    4.250000    4.250000
 2     0    3.171033   -0.248972    3.691935    3.584385    3.147584    3.584385
 spn 2 0    0.678464   -0.282866    3.215497    3.346658    3.147584    3.346658
 3     0    0.100790   -0.209321    4.130694    4.127656    4.102416    4.127656
 spn 2 0    0.101729   -0.181682    4.127987    4.125912    4.102416    4.125912

 site    2   species   1:Cr1     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.233067   -1.243949    4.500000    4.250985    4.500000    4.500000
 spn 2 0    0.208229   -1.724532    4.500000    4.169492    4.500000    4.500000
 1     0    0.393402   -0.640504    4.265401    4.250971    4.250000    4.250971
 spn 2 0    0.343047   -0.675819    4.267630    4.225231    4.250000    4.250000
 2     0    4.294238   -0.315086    3.681154    3.641945    3.147584    3.641945
 spn 2 0    0.939117   -0.298872    3.153046    3.398804    3.147584    3.398804
 3     0    0.101701   -0.225280    4.129967    4.128086    4.102416    4.128086
 spn 2 0    0.107252   -0.186289    4.128072    4.126778    4.102416    4.126778

 site    3   species   2:Cr2     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.198146   -1.623271    4.500000    4.176945    4.500000    4.500000
 spn 2 0    0.224311   -1.060687    4.500000    4.291243    4.500000    4.500000
 1     0    0.349253   -0.618435    4.262401    4.229605    4.250000    4.250000
 spn 2 0    0.365045   -0.607475    4.255302    4.252131    4.250000    4.252131
 2     0    0.583035   -0.972191    3.147584    3.163689    3.147584    3.163689
 spn 2 0    3.780811   -0.264467    3.697903    3.632263    3.147584    3.632263
 3     0    0.103034   -0.159464    4.127500    4.127246    4.102416    4.127246
 spn 2 0    0.102994   -0.239409    4.128432    4.126805    4.102416    4.126805

 site    4   species   2:Cr2     
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     0    0.214778   -1.404798    4.500000    4.206894    4.500000    4.500000
 spn 2 0    0.239451   -0.357468    4.500000    4.640207    4.500000    4.640207
 1     0    0.372253   -0.553937    4.275572    4.248960    4.250000    4.250000
 spn 2 0    0.404419   -0.520009    4.269998    4.280067    4.250000    4.280067
 2     0    0.870771   -1.112893    3.147584    3.153396    3.147584    3.153396
 spn 2 0    4.255971   -0.318357    3.677107    3.633596    3.147584    3.633596
 3     0    0.102716   -0.159368    4.128888    4.128149    4.102416    4.128149
 spn 2 0    0.101069   -0.219252    4.131249    4.128508    4.102416    4.128508

 site    5   species   5:Nh      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     1    0.789408   -0.655992    2.850000    2.931908    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=-0.0042: pnu not calc
 spn 2 1    0.806592   -0.004156    2.850000    2.850000    2.500000    2.850000
 1     0    1.936341   -0.386426    2.823122    2.802545    2.250000    2.802545
 spn 2 0    2.069053   -0.377025    2.811650    2.835456    2.250000    2.835456
 2     0    0.024643   -0.975852    3.178567    3.159425    3.147584    3.159425
 spn 2 0    0.020974   -0.344807    3.174247    3.187304    3.147584    3.187304
 3     0    0.004924    0.218200    4.122057    4.122996    4.102416    4.122996
 spn 2 0    0.001922   -0.077369    4.120873    4.117548    4.102416    4.117548

 site    6   species   3:N1      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     1    0.741406   -0.191081    2.850000    2.956516    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=1.3463: pnu not calc
 spn 2 1    0.732927    1.346327    2.850000    2.850000    2.500000    2.850000
 1     0    1.486219   -0.141600    2.839887    2.815603    2.250000    2.815603
 spn 2 0    1.489189   -0.003373    2.838778    2.849473    2.250000    2.849473
 2     0    0.028480   -1.135050    3.182017    3.154863    3.147584    3.154863
 spn 2 0    0.020605   -0.764012    3.174797    3.168932    3.147584    3.168932
 3     0    0.004994    0.147770    4.122126    4.122410    4.102416    4.122410
 spn 2 0    0.002181   -0.082286    4.119980    4.118269    4.102416    4.118269

 site    7   species   4:N2      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     1    0.736885    0.069484    2.850000    2.976606    2.500000    2.850000
 spn 2 1    0.745247    0.229873    2.850000    2.987660    2.500000    2.850000
 1     0    1.492267   -0.051517    2.833506    2.836987    2.250000    2.836987
 spn 2 0    1.456071   -0.172127    2.834705    2.806430    2.250000    2.806430
 2     0    0.018679   -1.296003    3.170264    3.149148    3.147584    3.149148
 spn 2 0    0.026737   -0.662702    3.182277    3.173519    3.147584    3.173519
 3     0    0.002451    0.248665    4.119471    4.124064    4.102416    4.124064
 spn 2 0    0.005110    0.143203    4.123001    4.122266    4.102416    4.122266

 site    8   species   4:N2      
 l  idmod     ql         ebar        pold        ptry        pfree        pnew
 0     1    0.736574   -0.004685    2.850000    2.971859    2.500000    2.850000
  node =           2
 (warning) failed to find proper node count for l=0  ebar=0.852: pnu not calc
 spn 2 1    0.739376    0.851992    2.850000    2.850000    2.500000    2.850000
 1     0    1.529243   -0.044372    2.832090    2.840855    2.250000    2.840855
 spn 2 0    1.461493   -0.050259    2.833182    2.840367    2.250000    2.840367
 2     0    0.017451   -1.383598    3.172415    3.146658    3.147584    3.147584
 spn 2 0    0.029221   -0.718543    3.182887    3.171360    3.147584    3.171360
 3     0    0.002879    0.192074    4.119320    4.123148    4.102416    4.123148
 spn 2 0    0.005148    0.055169    4.122844    4.120824    4.102416    4.120824

 Harris energy:
 sumev=      -15.987376  val*vef=    -301.156772   sumtv=     285.169396
 sumec=    -5135.488766  cor*vef=  -13735.504829   ttcor=    8600.016063
 rhoeps=    -424.369661     utot=  -17258.139919    ehar=   -8797.324121
 smvxcm: all smrho_w is positive
 smvxcm: all smrho_w is positive
 smvxcm: all smrho_w is positive

 Harris correction to forces: shift in free-atom density              
  ib         delta-n dVes             delta-n dVxc               total
   1   36.70    0.00   -0.18     6.00    0.00   -0.03   -42.70   -0.00    0.20
   2   93.69   -0.00   -0.16    10.96   -0.00    0.00  -104.65    0.00    0.16
   3 -124.88   -0.00    0.28   -18.28   -0.00   -0.00   143.16    0.00   -0.28
   4  -16.20    0.00   -0.22     1.36    0.00    0.01    14.84   -0.00    0.21
   5  196.60   -0.00   -0.89    16.94   -0.00   -0.06  -213.54    0.00    0.95
   6 -201.05   -0.00    0.17    -2.57   -0.00    0.02   203.62    0.00   -0.19
   7 -116.99   -0.00   -0.52   -11.16   -0.00   -0.06   128.15    0.00    0.58
   8  225.33   -0.00    0.62     7.55   -0.00    0.06  -232.89    0.00   -0.68
 shift forces to make zero average correction:          -13.00    0.00    0.12

 srhov:    -64.552109   -251.128132   -315.680241 sumev=  -15.987376   sumtv=  299.692865

 vvvvves: avg es pot at rmt= 0.586363  avg sphere pot= 0.576831  vconst=-0.586363

 smooth rhoves     76.913742   charge    29.511961
 smvxcm: smrho_w<minimumrho(jun2011) number,min(smrho_w)=          60 -3.13853249283323199E-003
 smvxcm: enforce positive smrho_w. Add srshift=  3.13853249284323180E-003
 smooth rhoeps =  -26.175473 ( -13.138018, -13.037455)
         rhomu =  -34.134834 ( -17.151547, -16.983287)
       avg vxc =   -0.878999 (  -0.879370,  -0.878629)

 locpot:

 site  1  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0        51
 vxcnsp (warning): negative rho: min val =  -1.51E-03
 vxcns2 (warning): nr*np=     10336  negative density # of points=         0        51
 vxcnsp (warning): negative rho: min val =  -1.51E-03

 site  2  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F

 site  3  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F

 site  4  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=F

 site  5  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F
 core hole:  kcor=1  lcor=0  qcor=-1  amom=-1

 site  6  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F

 site  7  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F

 site  8  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=F

 Energy terms:             smooth           local           total
   rhoval*vef            -64.810670      -247.210625      -312.021294
   rhoval*ves           -109.401634      -130.579169      -239.980804
   psnuc*ves             263.229119    -34575.011223    -34311.782104
   utot                   76.913742    -17352.795196    -17275.881454
   rho*exc               -26.175473      -402.383917      -428.559389
   rho*vxc               -34.134834      -532.405804      -566.540638
   valence chg            29.511961        15.488038        44.999998
   valence mag             0.106363        -1.882284        -1.775921
   core charge            79.000000         0.000000        79.000000

 Charges:  valence    45.00000   cores    79.00000   nucleii  -124.00000
    hom background     0.00000   deviation from neutrality:     -0.00000

 Kohn-Sham energy:
 sumtv=      299.692865  sumtc=      8606.142335   ekin=     8905.835200
 rhoep=     -428.559389   utot=    -17275.881454   ehks=    -8798.605643
 mag. mom=    -0.775921  (bands)       -1.775921  (output rho)

 Forces, with eigenvalue correction
  ib           estatic                  eigval                    total
   1   -4.67    0.00    0.56    -3.24   -0.00   -0.74    -7.91    0.00   -0.18
   2  -21.88   -0.00   -0.38   -74.29   -0.00    0.55   -96.17   -0.00    0.17
   3   13.08   -0.00    0.45    72.34   -0.00   -0.56    85.41   -0.00   -0.11
   4  -19.23    0.00   -0.31    45.79   -0.00    0.32    26.56    0.00    0.00
   5   32.37    0.00   -2.20     1.66    0.00    2.21    34.02    0.00    0.01
   6   41.46   -0.00    1.64  -117.48   -0.00   -1.58   -76.02   -0.00    0.06
   7   44.12   -0.00   -1.66   -74.27   -0.00    1.92   -30.15   -0.00    0.27
   8  -85.24    0.00    1.90   149.50   -0.00   -2.13    64.26    0.00   -0.23
 Maximum Harris force = 96.2 mRy/au (site 8)  Max eval correction = 219.9

 Symmetrize forces ...
  
 mixing: mode=A  nmix=3  beta=.5  elind=1.608  kill=4
 wgtsmooth=  8.50517271799714619E-003
 mixrho:  sought 3 iter from file mixm; read 1.  RMS DQ=2.54e-2  last it=2.96e-2
 AMIX: nmix=1 mmix=8  nelts=40992  beta=0.5  tm=5  rmsdel=1.27e-2
   tj: 0.42250
 mixrho: add corrections to qcell smrho =  0.61450D-06  0.65690D-09
 unscreened rms difference:  smooth  0.021042   local  0.043869
   screened rms difference:  smooth  0.018023   local  0.043869   tot  0.025406
 mixrho: all smrho are positive for isp=  1
 mixrho: all smrho are positive for isp=  2
 vessm= -0.58636278157226795     
### Add vref to eigenvalues to get relative to vaccum=   -0.811229
### mean estatic potential by superposition of atoms eV=  -26.863567
### VBM=    -9.255651 eV CBM=    -9.255651 eV estatic_pot=  -26.863567 eV
  not readin vesintatm.* ---> not show VBM. or you need to repeat new lmfa again.

 iors  : write restart file (binary, mesh density) 

   it  2  of  2    ehf=   -8797.324121   ehk=   -8798.605643
 From last iter    ehf=   -8797.632937   ehk=   -8795.456859
 diffe(q)=  0.308816 (0.025406)    tol= 0.000010 (0.000010)   more=F
x mmom=-1.7759213 ehf=-8797.3241208 ehk=-8798.6056429
 >>      9.98   exit  lmfp            9.95
 Exit 0 LMF 
 CPU time:    9.981s     Fri May 24 11:03:34 2013   on TT4

  ==== xxxxxxxxx ====     calls      == cpu time ===   depth 1
  entry   xxxx  xxxx                per call  total  (depth is by TIM= in ctrl.*.)
      0      0      0        1       9.98       9.98   main
      0      0      0        1       9.95       9.95   `--lmfp
rdcmd:  lmf --rs=1,0 --cls:5,0,1 -vnit=1 -vmetal=2 crn
HOST_INFORMATION platform: gfortran
HOST_INFORMATION compiler version: gcc version 4.6.2 (Ubuntu/Linaro 4.6.2-10ubuntu1~11.10.1) 
HOST_INFORMATION FFLAGS (<=120): -O2 -fomit-frame-pointer -funroll-loops -ffast-math -ffixed-line-length-132 -DHASIARGC -DHASGETARG -DFDATE -DHASCPUTIME 
HOST_INFORMATION LIBLOC (<=120): /usr/lib/libfftw3.so.3 /usr/lib/liblapack.so.3gf /usr/lib/libblas.so.3gf
HOST_INFORMATION uname -a (<=120): Linux TT4 3.0.0-32-generic #51-Ubuntu SMP Thu Mar 21 15:50:59 UTC 2013 x86_64 x86_64 x86_64 GNU/Linux
HOST_INFORMATION /etc/issue: Ubuntu 11.10 \n \l
HOST_INFORMATION git branch: refs/heads/master
HOST_INFORMATION git commit: 0fd9bd2cf16a41eec9261bd9877686039ea8ed99
HOST_INFORMATION linked at: Mon May 20 14:58:01 JST 2013
 -----------------------  START LMF      -----------------------
 ptenv() is called with EXT=crn
 ptenv() not supported, but continue.
 HEADER CrN in orthorhombic setting afm structure (a)
  LMF  vn 7.00(LMF 7.0)  verb 30
 special:  forces
 bz:       metal(2), tetra, invit 

 Symmetry operations suppressed

                Plat                                  Qlat
   1.000000   0.000000   0.000000        1.000000   0.000000   0.000000
   0.000000   0.529396   0.000000        0.000000   1.888944   0.000000
   0.000000   0.000000   0.727140        0.000000   0.000000   1.375250
  Cell vol= 467.728041

 LATTC:  as= 2.000   tol=1.00E-08   alat=10.67083   awald= 0.258
         r1=  2.082   nkd=  99      q1=  4.667   nkg= 175

 SGROUP: 1 symmetry operations from 1 generators
 MKSYM:  found 1 space group operations
         no attempt to add inversion symmetry

 SPLCLS:  5 species split into 8 classes
 Species  Class      Sites...
 Cr1      1:Cr1      1
          6:Cr12     2
 Cr2      2:Cr2      3
          7:Cr22     4
 N1       3:N1       6
 N2       4:N2       7
          8:N22      8
 Nh       5:Nh       5
 
 BZMESH:  16 irreducible QP from 16 ( 2 4 2 )  shift= T T T
 >> level: 1  CPUsec=      0.03  enter lmfp

 species data:  augmentation                           density
 spec       rmt   rsma lmxa kmxa      lmxl     rg   rsmv  kmxv foca   rfoca
 Cr1      2.600  1.040    3    5         3  0.650  1.300    15    0   1.040
 Cr2      2.600  1.040    3    5         3  0.650  1.300    15    0   1.040
 N1       1.800  0.720    3    5         3  0.450  0.900    15    0   0.720
 N2       1.800  0.720    3    5         3  0.450  0.900    15    0   0.720
 Nh       1.800  0.720    3    5         3  0.450  0.900    15    0   0.720

 gvlist: cutoff radius   7.066 gives   2787   recips of max  13824
 SGVSYM: 2787 symmetry stars found for 2787 reciprocal lattice vectors
 

 Makidx:  hamiltonian dimensions Low, Int, High, Negl: 144 0 112 0
 suham :  128 augmentation channels, 128 local potential channels  Maximum lmxa=3

 sugcut:  make orbital-dependent reciprocal vector cutoffs for tol= 1.00E-06
 spec      l    rsm    eh     gmax    last term    cutoff
  Cr1      0*   1.30  -0.01   5.718    1.01E-06    1451 
  Cr1      1*   1.30  -0.01   6.080    1.06E-06    1777 
  Cr1      2    1.30  -0.01   6.444    1.04E-06    2081 
  Cr1      0*   1.30  -0.10   5.718    1.01E-06    1451 
  Cr1      1*   1.30  -0.10   6.080    1.06E-06    1777 
  Cr1      2    1.30  -0.10   6.444    1.04E-06    2081 
  Cr2      0*   1.30  -0.01   5.718    1.01E-06    1451 
  Cr2      1*   1.30  -0.01   6.080    1.06E-06    1777 
  Cr2      2    1.30  -0.01   6.444    1.04E-06    2081 
  Cr2      0*   1.30  -0.10   5.718    1.01E-06    1451 
  Cr2      1*   1.30  -0.10   6.080    1.06E-06    1777 
  Cr2      2    1.30  -0.10   6.444    1.04E-06    2081 
  N1       0*   0.90  -0.01   8.260    4.24E-05    2787*
  N1       1*   0.90  -0.01   8.889    2.99E-04    2787*
  N1       2    0.90  -0.01   9.512    2.11E-03    2787*
  N1       0*   0.90  -0.10   8.260    4.24E-05    2787*
  N1       1*   0.90  -0.10   8.889    2.99E-04    2787*
  N1       2    0.90  -0.10   9.512    2.11E-03    2787*
  N2       0*   0.90  -0.01   8.260    4.24E-05    2787*
  N2       1*   0.90  -0.01   8.889    2.99E-04    2787*
  N2       2    0.90  -0.01   9.512    2.11E-03    2787*
  N2       0*   0.90  -0.10   8.260    4.24E-05    2787*
  N2       1*   0.90  -0.10   8.889    2.99E-04    2787*
  N2       2    0.90  -0.10   9.512    2.11E-03    2787*
  Nh       0*   0.90  -0.01   8.260    4.24E-05    2787*
  Nh       1*   0.90  -0.01   8.889    2.99E-04    2787*
  Nh       2    0.90  -0.01   9.512    2.11E-03    2787*
  Nh       0*   0.90  -0.10   8.260    4.24E-05    2787*
  Nh       1*   0.90  -0.10   8.889    2.99E-04    2787*
  Nh       2    0.90  -0.10   9.512    2.11E-03    2787*

 iors  : read restart file (binary, mesh density) 
         use from  restart file: ef window, positions, pnu 
         ignore in restart file: *

 --- BNDFP:  begin iteration 1 of 1 ---

 vvvvves: avg es pot at rmt= 0.628530  avg sphere pot= 0.557996  vconst=-0.628530

 smooth rhoves     81.116844   charge    32.284758
 smvxcm: all smrho_w is positive
 smooth rhoeps =  -26.067686 ( -13.039939, -13.027748)
         rhomu =  -34.001078 ( -17.013070, -16.988008)
       avg vxc =   -0.878507 (  -0.878335,  -0.878679)

 locpot:

 site  1  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 potential shift to crystal energy zero:    0.005485

 site  2  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 potential shift to crystal energy zero:    0.005571

 site  3  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 vxcns2 (warning): nr*np=     10336  negative density # of points=        56         0
 vxcnsp (warning): negative rho: min val =  -3.64E-03
 potential shift to crystal energy zero:    0.005528

 site  4  z= 24.0  rmt= 2.60000  nr=323   a=0.030  nlml=16  rg=0.650  Vfloat=T
 potential shift to crystal energy zero:    0.005303

 site  5  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 core hole:  kcor=1  lcor=0  qcor=-1  amom=-1
 potential shift to crystal energy zero:   -0.017650

 site  6  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.016763

 site  7  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.016774

 site  8  z=  7.0  rmt= 1.80000  nr=223   a=0.030  nlml=16  rg=0.450  Vfloat=T
 potential shift to crystal energy zero:   -0.016754

 Energy terms:             smooth           local           total
   rhoval*vef            -74.698709      -228.988662      -303.687371
   rhoval*ves           -112.143620      -121.131341      -233.274962
   psnuc*ves             274.377308    -34568.661951    -34294.284643
   utot                   81.116844    -17344.896646    -17263.779802
   rho*exc               -26.067686      -398.725361      -424.793047
   rho*vxc               -34.001078      -527.604806      -561.605884
   valence chg            32.284758        12.715242        45.000000
   valence mag             0.012477        -1.545353        -1.532876
   core charge            79.000000         0.000000        79.000000

 Charges:  valence    45.00000   cores    79.00000   nucleii  -124.00000
    hom background     0.00000   deviation from neutrality:     -0.00000

 Incompatible or missing qp weights file ...
 Start first of two band passes ...

 suclst: set up table of site, l and n for CLS
   site   label     l  n   DOS channels up(down)
     5     Nh       0  1   1(2),3(4),5(6)
 CLS: 3Mb memory for aus: nlmax=16 ndham=144 nsistes=1 nsp=2 nkp=16
 -------- qplist --------
    1   0.250   0.236   0.344
    2   0.750   0.236   0.344
    3   0.250   0.708   0.344
    4   0.750   0.708   0.344
    5   0.250   1.181   0.344
    6   0.750   1.181   0.344
    7   0.250   1.653   0.344
    8   0.750   1.653   0.344
    9   0.250   0.236   1.031
   10   0.750   0.236   1.031
   11   0.250   0.708   1.031
   12   0.750   0.708   1.031
   13   0.250   1.181   1.031
   14   0.750   1.181   1.031
   15   0.250   1.653   1.031
   16   0.750   1.653   1.031
 sigmamode= F
  gen_hamindex: --- Hamiltonian index ---
  ib l  k offl(iorb)+1  offl(iorb)+2*l+1  trim(spec)
  1  0  1      1    1   Cr1
  1  1  1      2    4   Cr1
  1  2  1      5    9   Cr1
  1  0  2     10   10   Cr1
  1  1  2     11   13   Cr1
  1  2  2     14   18   Cr1
  2  0  1     19   19   Cr1
  2  1  1     20   22   Cr1
  2  2  1     23   27   Cr1
  2  0  2     28   28   Cr1
  2  1  2     29   31   Cr1
  2  2  2     32   36   Cr1
  3  0  1     37   37   Cr2
  3  1  1     38   40   Cr2
  3  2  1     41   45   Cr2
  3  0  2     46   46   Cr2
  3  1  2     47   49   Cr2
  3  2  2     50   54   Cr2
  4  0  1     55   55   Cr2
  4  1  1     56   58   Cr2
  4  2  1     59   63   Cr2
  4  0  2     64   64   Cr2
  4  1  2     65   67   Cr2
  4  2  2     68   72   Cr2
  5  0  1     73   73   Nh
  5  1  1     74   76   Nh
  5  2  1     77   81   Nh
  5  0  2     82   82   Nh
  5  1  2     83   85   Nh
  5  2  2     86   90   Nh
  6  0  1     91   91   N1
  6  1  1     92   94   N1
  6  2  1     95   99   N1
  6  0  2    100  100   N1
  6  1  2    101  103   N1
  6  2  2    104  108   N1
  7  0  1    109  109   N2
  7  1  1    110  112   N2
  7  2  1    113  117   N2
  7  0  2    118  118   N2
  7  1  2    119  121   N2
  7  2  2    122  126   N2
  8  0  1    127  127   N2
  8  1  1    128  130   N2
  8  2  1    131  135   N2
  8  0  2    136  136   N2
  8  1  2    137  139   N2
  8  2  2    140  144   N2
 gen_hamindex: not readin QGpsi.
 procid llmfgw=           0 F
  end of hambls mode=           0
 bndfp:  kpt 1 of 16, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.1597 -1.0487 -1.0000 -0.9552 -0.4824 -0.4320 -0.4072 -0.3622 -0.3175
 -0.2879 -0.2617 -0.2465 -0.2263 -0.1958 -0.1686 -0.1480 -0.0338 -0.0137
  0.0013  0.0399  0.0550  0.0856  0.1507  0.1916  0.1984  0.2537  0.3268
  0.3429  0.3683  0.3891  0.4649  0.4727  0.5562  0.5781  0.6128  0.6540
  0.7039  0.7882  0.8418  0.9608  1.0489  1.1020  1.1745  1.1831  1.2922
  1.3323  1.3482  1.3884  1.4633  1.4794  1.5672  1.7211  1.8362  1.8547
  1.8914  1.9713  2.0755  2.1338  2.2159  2.2323  2.2663  2.4019  2.4167
  2.4927  2.5360  2.5777  2.6581  2.6855  2.7603  2.7932  2.8501  2.8902
  2.9008  2.9389  3.0096  3.0381  3.0637  3.2063  3.2475  3.2922  3.3881
  3.4194  3.5107  3.6231  3.7017  3.7475  3.8189  3.8819  3.9633  4.0048
  4.0470  4.1112  4.1299  4.2026  4.2516  4.2964  4.3892  4.4823  4.5142
  4.5484  4.6052  4.7135  4.7504  4.7882  4.9404  5.0639  5.1915  5.2232
  5.3329  5.4049  5.4868  5.7064  5.9586  6.0037  6.0985  6.2351  6.2842
  6.3034  6.4656  6.5771  6.6863  6.7693  6.8459  6.9821  7.0277  7.0912
  7.3660  7.4426  7.6175  7.6662  8.1104  8.2810  8.6672  8.7933  8.9446
  9.1157  9.2455  9.6549  9.7482  9.7807  9.9472 10.3740 11.5417 12.7920
nev nmx ndim evl(nev)=  144  144  144    12.79200
 bndfp:  kpt 1 of 16, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.2435 -1.0685 -0.9991 -0.9623 -0.5048 -0.4620 -0.4348 -0.4006 -0.3359
 -0.2977 -0.2727 -0.2474 -0.2337 -0.2160 -0.1894 -0.1584 -0.0391 -0.0205
  0.0054  0.0419  0.0640  0.0764  0.1428  0.1731  0.1779  0.1876  0.1957
  0.2408  0.2618  0.2787  0.2992  0.3269  0.3456  0.4283  0.4419  0.4734
  0.6638  0.7415  0.7898  0.9129  1.0248  1.0558  1.1288  1.1593  1.2053
  1.2709  1.2771  1.3444  1.3894  1.4365  1.5034  1.6675  1.7463  1.7961
  1.8851  1.9074  1.9606  2.0917  2.1231  2.1301  2.2266  2.3726  2.3913
  2.4310  2.4758  2.5211  2.5868  2.6531  2.6898  2.7082  2.7772  2.8148
  2.8258  2.8584  2.8919  2.9540  2.9828  3.1222  3.1997  3.2277  3.2695
  3.3705  3.4467  3.6137  3.6731  3.7166  3.7747  3.8562  3.9189  3.9369
  3.9682  4.0708  4.1063  4.1796  4.2296  4.2930  4.3372  4.3899  4.4650
  4.4846  4.5448  4.6771  4.6973  4.7555  4.9229  4.9666  5.0732  5.1585
  5.2709  5.3425  5.4104  5.6443  5.8918  5.9462  6.0339  6.1525  6.1799
  6.2445  6.3947  6.5347  6.5960  6.7366  6.8013  6.9131  6.9322  7.0210
  7.2575  7.3566  7.5154  7.5698  8.0118  8.1675  8.5512  8.7023  8.7705
  8.9703  9.0947  9.5376  9.5526  9.6538  9.7782 10.2090 11.2451 12.4829
nev nmx ndim evl(nev)=  144  144  144    12.48295
 bndfp:  kpt 11 of 16, k=  0.25000  0.70835  1.03144   ndimh = 144
 -1.1165 -1.0039 -0.9829 -0.9612 -0.4799 -0.4411 -0.4193 -0.3695 -0.3524
 -0.3261 -0.2905 -0.2650 -0.2362 -0.2254 -0.2002 -0.1791 -0.0479 -0.0200
  0.0171  0.0402  0.0710  0.0917  0.1597  0.2207  0.2465  0.2636  0.3179
  0.3414  0.4118  0.4446  0.4619  0.5115  0.5681  0.5801  0.6399  0.6624
  0.8014  0.8867  0.9033  0.9504  1.0335  1.0814  1.1553  1.1773  1.1964
  1.2180  1.3050  1.3432  1.4220  1.4527  1.4909  1.5294  1.7994  1.8382
  1.9417  1.9989  2.0338  2.1059  2.1698  2.2867  2.3780  2.4110  2.4431
  2.4563  2.4722  2.6243  2.7122  2.7874  2.8559  2.8914  2.9530  2.9916
  2.9985  3.0364  3.0505  3.0900  3.2120  3.2537  3.2983  3.3734  3.3844
  3.5617  3.6264  3.6707  3.7018  3.7425  3.7639  3.7852  3.8924  3.9696
  4.0228  4.0423  4.0801  4.1454  4.2144  4.2452  4.2493  4.3357  4.3836
  4.4712  4.5277  4.6743  4.7454  4.8076  4.9149  4.9636  5.0096  5.0628
  5.2224  5.3363  5.4420  5.6194  5.7477  5.7740  5.8189  5.8773  6.0331
  6.0686  6.2617  6.3291  6.5169  6.6244  6.7516  6.8634  7.0080  7.1983
  7.4308  7.4671  7.5314  7.6375  7.8529  8.2117  8.2666  8.5188  8.6253
  9.0831  9.1401  9.2788  9.4184  9.6164 10.0653 11.0065 11.8436 12.6711
nev nmx ndim evl(nev)=  144  144  144    12.67114
 bndfp:  kpt 11 of 16, k=  0.25000  0.70835  1.03144   ndimh = 144
 -1.2163 -1.0130 -0.9799 -0.9679 -0.5090 -0.4689 -0.4558 -0.3849 -0.3722
 -0.3426 -0.2949 -0.2819 -0.2609 -0.2232 -0.2082 -0.1921 -0.0374 -0.0171
  0.0210  0.0354  0.0613  0.0909  0.1615  0.1856  0.1991  0.2233  0.2291
  0.2557  0.2764  0.2888  0.3127  0.3142  0.3444  0.4208  0.4534  0.4699
  0.7413  0.8223  0.8703  0.9217  0.9993  1.0689  1.0885  1.1111  1.1334
  1.1576  1.2135  1.2714  1.4043  1.4179  1.4540  1.5103  1.6946  1.7804
  1.8416  1.9169  1.9611  2.0598  2.1554  2.2520  2.3461  2.3804  2.3934
  2.4226  2.4535  2.5292  2.6828  2.7508  2.7800  2.8213  2.8709  2.9030
  2.9385  2.9643  2.9860  3.0266  3.1616  3.2023  3.2631  3.3030  3.3482
  3.4798  3.5935  3.6346  3.6882  3.7086  3.7293  3.7466  3.8294  3.9098
  3.9598  4.0323  4.0761  4.1073  4.1855  4.2111  4.2305  4.3095  4.3635
  4.4500  4.5141  4.6507  4.7087  4.7432  4.8675  4.9188  4.9675  4.9826
  5.2187  5.2617  5.3698  5.5844  5.6893  5.7354  5.7625  5.8262  5.9432
  6.0229  6.2132  6.2468  6.4122  6.5673  6.6696  6.7952  6.9511  7.1137
  7.3422  7.3599  7.4862  7.5570  7.7564  8.1062  8.1465  8.4201  8.4518
  8.9522  9.0047  9.0861  9.2824  9.4906  9.8370 10.7959 11.5418 12.3409
nev nmx ndim evl(nev)=  144  144  144    12.34093

 BZWTS : --- Tetrahedron Integration ---
 BZINTS: Fermi energy:      0.154202;  45.000000 electrons
         Sum occ. bands:  -15.442233, incl. Bloechl correction: -0.001189
         Mag. moment:      -0.000000

 Saved qp weights ...
 Start second band pass ...
 -------- qplist --------
    1   0.250   0.236   0.344
    2   0.750   0.236   0.344
    3   0.250   0.708   0.344
    4   0.750   0.708   0.344
    5   0.250   1.181   0.344
    6   0.750   1.181   0.344
    7   0.250   1.653   0.344
    8   0.750   1.653   0.344
    9   0.250   0.236   1.031
   10   0.750   0.236   1.031
   11   0.250   0.708   1.031
   12   0.750   0.708   1.031
   13   0.250   1.181   1.031
   14   0.750   1.181   1.031
   15   0.250   1.653   1.031
   16   0.750   1.653   1.031
 sigmamode= F
 procid llmfgw=           0 F
 bndfp:  kpt 1 of 16, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.1597 -1.0487 -1.0000 -0.9552 -0.4824 -0.4320 -0.4072 -0.3622 -0.3175
 -0.2879 -0.2617 -0.2465 -0.2263 -0.1958 -0.1686 -0.1480 -0.0338 -0.0137
  0.0013  0.0399  0.0550  0.0856  0.1507  0.1916  0.1984  0.2537  0.3268
  0.3429  0.3683  0.3891  0.4649  0.4727  0.5562  0.5781  0.6128  0.6540
  0.7039  0.7882  0.8418  0.9608  1.0489  1.1020  1.1745  1.1831  1.2922
  1.3323  1.3482  1.3884  1.4633  1.4794  1.5672  1.7211  1.8362  1.8547
  1.8914  1.9713  2.0755  2.1338  2.2159  2.2323  2.2663  2.4019  2.4167
  2.4927  2.5360  2.5777  2.6581  2.6855  2.7603  2.7932  2.8501  2.8902
  2.9008  2.9389  3.0096  3.0381  3.0637  3.2063  3.2475  3.2922  3.3881
  3.4194  3.5107  3.6231  3.7017  3.7475  3.8189  3.8819  3.9633  4.0048
  4.0470  4.1112  4.1299  4.2026  4.2516  4.2964  4.3892  4.4823  4.5142
  4.5484  4.6052  4.7135  4.7504  4.7882  4.9404  5.0639  5.1915  5.2232
  5.3329  5.4049  5.4868  5.7064  5.9586  6.0037  6.0985  6.2351  6.2842
  6.3034  6.4656  6.5771  6.6863  6.7693  6.8459  6.9821  7.0277  7.0912
  7.3660  7.4426  7.6175  7.6662  8.1104  8.2810  8.6672  8.7933  8.9446
  9.1157  9.2455  9.6549  9.7482  9.7807  9.9472 10.3740 11.5417 12.7920
nev nmx ndim evl(nev)=  144  144  144    12.79200
 bndfp:  kpt 1 of 16, k=  0.25000  0.23612  0.34381   ndimh = 144
 -1.2435 -1.0685 -0.9991 -0.9623 -0.5048 -0.4620 -0.4348 -0.4006 -0.3359
 -0.2977 -0.2727 -0.2474 -0.2337 -0.2160 -0.1894 -0.1584 -0.0391 -0.0205
  0.0054  0.0419  0.0640  0.0764  0.1428  0.1731  0.1779  0.1876  0.1957
  0.2408  0.2618  0.2787  0.2992  0.3269  0.3456  0.4283  0.4419  0.4734
  0.6638  0.7415  0.7898  0.9129  1.0248  1.0558  1.1288  1.1593  1.2053
  1.2709  1.2771  1.3444  1.3894  1.4365  1.5034  1.6675  1.7463  1.7961
  1.8851  1.9074  1.9606  2.0917  2.1231  2.1301  2.2266  2.3726  2.3913
  2.4310  2.4758  2.5211  2.5868  2.6531  2.6898  2.7082  2.7772  2.8148
  2.8258  2.8584  2.8919  2.9540  2.9828  3.1222  3.1997  3.2277  3.2695
  3.3705  3.4467  3.6137  3.6731  3.7166  3.7747  3.8562  3.9189  3.9369
  3.9682  4.0708  4.1063  4.1796  4.2296  4.2930  4.3372  4.3899  4.4650
  4.4846  4.5448  4.6771  4.6973  4.7555  4.9229  4.9666  5.0732  5.1585
  5.2709  5.3425  5.4104  5.6443  5.8918  5.9462  6.0339  6.1525  6.1799
  6.2445  6.3947  6.5347  6.5960  6.7366  6.8013  6.9131  6.9322  7.0210
  7.2575  7.3566  7.5154  7.5698  8.0118  8.1675  8.5512  8.7023  8.7705
  8.9703  9.0947  9.5376  9.5526  9.6538  9.7782 10.2090 11.2451 12.4829
nev nmx ndim evl(nev)=  144  144  144    12.48295
 DOS window (-1,0) reset to (-1.6597,0.6542)
 bndfp:  kpt 11 of 16, k=  0.25000  0.70835  1.03144   ndimh = 144
 -1.1165 -1.0039 -0.9829 -0.9612 -0.4799 -0.4411 -0.4193 -0.3695 -0.3524
 -0.3261 -0.2905 -0.2650 -0.2362 -0.2254 -0.2002 -0.1791 -0.0479 -0.0200
  0.0171  0.0402  0.0710  0.0917  0.1597  0.2207  0.2465  0.2636  0.3179
  0.3414  0.4118  0.4446  0.4619  0.5115  0.5681  0.5801  0.6399  0.6624
  0.8014  0.8867  0.9033  0.9504  1.0335  1.0814  1.1553  1.1773  1.1964
  1.2180  1.3050  1.3432  1.4220  1.4527  1.4909  1.5294  1.7994  1.8382
  1.9417  1.9989  2.0338  2.1059  2.1698  2.2867  2.3780  2.4110  2.4431
  2.4563  2.4722  2.6243  2.7122  2.7874  2.8559  2.8914  2.9530  2.9916
  2.9985  3.0364  3.0505  3.0900  3.2120  3.2537  3.2983  3.3734  3.3844
  3.5617  3.6264  3.6707  3.7018  3.7425  3.7639  3.7852  3.8924  3.9696
  4.0228  4.0423  4.0801  4.1454  4.2144  4.2452  4.2493  4.3357  4.3836
  4.4712  4.5277  4.6743  4.7454  4.8076  4.9149  4.9636  5.0096  5.0628
  5.2224  5.3363  5.4420  5.6194  5.7477  5.7740  5.8189  5.8773  6.0331
  6.0686  6.2617  6.3291  6.5169  6.6244  6.7516  6.8634  7.0080  7.1983
  7.4308  7.4671  7.5314  7.6375  7.8529  8.2117  8.2666  8.5188  8.6253
  9.0831  9.1401  9.2788  9.4184  9.6164 10.0653 11.0065 11.8436 12.6711
nev nmx ndim evl(nev)=  144  144  144    12.67114
 bndfp:  kpt 11 of 16, k=  0.25000  0.70835  1.03144   ndimh = 144
 -1.2163 -1.0130 -0.9799 -0.9679 -0.5090 -0.4689 -0.4558 -0.3849 -0.3722
 -0.3426 -0.2949 -0.2819 -0.2609 -0.2232 -0.2082 -0.1921 -0.0374 -0.0171
  0.0210  0.0354  0.0613  0.0909  0.1615  0.1856  0.1991  0.2233  0.2291
  0.2557  0.2764  0.2888  0.3127  0.3142  0.3444  0.4208  0.4534  0.4699
  0.7413  0.8223  0.8703  0.9217  0.9993  1.0689  1.0885  1.1111  1.1334
  1.1576  1.2135  1.2714  1.4043  1.4179  1.4540  1.5103  1.6946  1.7804
  1.8416  1.9169  1.9611  2.0598  2.1554  2.2520  2.3461  2.3804  2.3934
  2.4226  2.4535  2.5292  2.6828  2.7508  2.7800  2.8213  2.8709  2.9030
  2.9385  2.9643  2.9860  3.0266  3.1616  3.2023  3.2631  3.3030  3.3482
  3.4798  3.5935  3.6346  3.6882  3.7086  3.7293  3.7466  3.8294  3.9098
  3.9598  4.0323  4.0761  4.1073  4.1855  4.2111  4.2305  4.3095  4.3635
  4.4500  4.5141  4.6507  4.7087  4.7432  4.8675  4.9188  4.9675  4.9826
  5.2187  5.2617  5.3698  5.5844  5.6893  5.7354  5.7625  5.8262  5.9432
  6.0229  6.2132  6.2468  6.4122  6.5673  6.6696  6.7952  6.9511  7.1137
  7.3422  7.3599  7.4862  7.5570  7.7564  8.1062  8.1465  8.4201  8.4518
  8.9522  9.0047  9.0861  9.2824  9.4906  9.8370 10.7959 11.5418 12.3409
nev nmx ndim evl(nev)=  144  144  144    12.34093

 BZWTS : --- Tetrahedron Integration ---
 BZINTS: Fermi energy:      0.154202;  45.000000 electrons
         Sum occ. bands:  -15.442233, incl. Bloechl correction: -0.001189
         Mag. moment:      -0.000000

 Saved qp weights ...

 CLS atom 5 (Nh) n=1 l=0
 Spin 1 ..
 vcdmel: ecor0=-29.371126 ecore=-29.371121
 (not including electrostatic potential shift)
   l   <u|core>     <s|core>    <u|r|core>  <s|r|core>
   0   -0.000091   -0.000273    0.086301   -0.081020
   1    0.390539   -0.446181    0.179244   -0.193336
   2    0.067734   -0.029706    0.044877   -0.018582
   3    0.028031   -0.009760    0.022823   -0.007474
 Spin 2 ..
 vcdmel: ecor0=-32.038102 ecore=-32.038100
 (not including electrostatic potential shift)
   l   <u|core>     <s|core>    <u|r|core>  <s|r|core>
   0    0.000036   -0.000270    0.083663   -0.079293
   1    0.392324   -0.477406    0.171848   -0.198267
   2    0.064863   -0.030738    0.041091   -0.018437
   3    0.023913   -0.008255    0.018868   -0.006154
 Exit 0 done generating core level spectra 
 CPU time:   18.337s     Fri May 24 11:03:52 2013   on TT4

  ==== xxxxxxxxx ====     calls      == cpu time ===   depth 1
  entry   xxxx  xxxx                per call  total  (depth is by TIM= in ctrl.*.)
      0      0      0        1      18.34      18.34   main
      0      0    -10        0       0.00       0.00   `--lmfp
rdcmd:  lmdos --dos:cls:window=0,1:npts=101 --cls crn
HOST_INFORMATION platform: gfortran
HOST_INFORMATION compiler version: gcc version 4.6.2 (Ubuntu/Linaro 4.6.2-10ubuntu1~11.10.1) 
HOST_INFORMATION FFLAGS (<=120): -O2 -fomit-frame-pointer -funroll-loops -ffast-math -ffixed-line-length-132 -DHASIARGC -DHASGETARG -DFDATE -DHASCPUTIME 
HOST_INFORMATION LIBLOC (<=120): /usr/lib/libfftw3.so.3 /usr/lib/liblapack.so.3gf /usr/lib/libblas.so.3gf
HOST_INFORMATION uname -a (<=120): Linux TT4 3.0.0-32-generic #51-Ubuntu SMP Thu Mar 21 15:50:59 UTC 2013 x86_64 x86_64 x86_64 GNU/Linux
HOST_INFORMATION /etc/issue: Ubuntu 11.10 \n \l
HOST_INFORMATION git branch: refs/heads/master
HOST_INFORMATION git commit: 0fd9bd2cf16a41eec9261bd9877686039ea8ed99
HOST_INFORMATION linked at: Mon May 20 14:58:01 JST 2013
 -----------------------  START LMDOS    -----------------------
 ptenv() is called with EXT=crn
 ptenv() not supported, but continue.
 HEADER CrN in orthorhombic setting afm structure (a)
  LMDOS  vn 7.00  verb 30
 bz:       metal(4), tetra, invit 

 Symmetry operations suppressed

                Plat                                  Qlat
   1.000000   0.000000   0.000000        1.000000   0.000000   0.000000
   0.000000   0.529396   0.000000        0.000000   1.888944   0.000000
   0.000000   0.000000   0.727140        0.000000   0.000000   1.375250
  Cell vol= 467.728041

 LATTC:  as= 2.000   tol=1.00E-08   alat=10.67083   awald= 0.258
         r1=  2.082   nkd=  99      q1=  4.667   nkg= 175

 SGROUP: 1 symmetry operations from 1 generators
 MKSYM:  found 1 space group operations
         no attempt to add inversion symmetry

 SPLCLS:  5 species split into 8 classes
 Species  Class      Sites...
 Cr1      1:Cr1      1
          6:Cr12     2
 Cr2      2:Cr2      3
          7:Cr22     4
 N1       3:N1       6
 N2       4:N2       7
          8:N22      8
 Nh       5:Nh       5
  qqqqq ics nclspp=           1           2           3           4           5           1           2           4           8
 
 BZMESH:  16 irreducible QP from 16 ( 2 4 2 )  shift= T T T

 ASADOS: reading weights from file CLS
         expecting file to be resolved by l
         file has 3 channel(s)
 dosmax=   1.5000000000000000     
 IOMOMQ: read 16 qp  efermi=0.154202  vmtz=0.000000
 dos window relative to ef. emin,emax=     -1.65965      1.50000
 efermi=      0.15420

 ASADOS:  make dos for 1001 points from 144 bands in window (-1.66,1.654)
 Check the positions os sites by lmchk.
 Exit 0 LMDOS 
 CPU time:    0.040s     Fri May 24 11:03:52 2013   on TT4

  ==== xxxxxxxxx ====     calls      == cpu time ===   depth 1
  entry   xxxx  xxxx                per call  total  (depth is by TIM= in ctrl.*.)
      0      0      0        1       0.04       0.04   main
rdcmd:  mv dos.crn dos-cls.crn