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OUTCAR.LOPTICS
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OUTCAR.LOPTICS
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vasp.5.2.12 11Nov11 complex
executed on LinuxIFC date 2016.04.26 06:03:45
running on 16 nodes
distr: one band on 4 nodes, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE Se 06Sep2000
POTCAR: PAW_PBE Zn 06Sep2000
VRHFIN =Zn: d10 p2
LEXCH = PE
EATOM = 1749.0928 eV, 128.5547 Ry
TITEL = PAW_PBE Zn 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A)
ENMAX = 276.727; ENMIN = 207.545 eV
RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 575.892
DEXC = -.003
RMAX = 2.772 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.324 radius for radial grids
QCUT = -4.510; QGAM = 9.020 optimization parameters
Description
l E TYP RCUT TYP RCUT
2 .000 23 2.300
2 .000 23 2.300
0 .000 23 2.300
0 .000 23 2.300
1 -.200 23 2.300
1 .000 23 2.300
3 .000 7 .000
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Se 06Sep2000
VRHFIN =Se: s2p4
LEXCH = PE
EATOM = 256.9644 eV, 18.8864 Ry
TITEL = PAW_PBE Se 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.900 partial core radius
POMASS = 78.960; ZVAL = 6.000 mass and valenz
RCORE = 2.100 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 211.534; ENMIN = 158.651 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 446.842
DEXC = -.031
RMAX = 3.170 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.177 radius for radial grids
QCUT = -3.943; QGAM = 7.886 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 2.100
0 .000 23 2.100
1 .000 23 2.100
1 .000 23 2.100
2 .000 23 2.100
3 -.100 7 2.100
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore set LREAL=.FALSE. in the INCAR file |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry
Optimized for a Real-space Cutoff 1.49 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.539 5.523 0.17E-04 0.12E-04 0.43E-07
2 9 11.539 9.671 0.18E-03 0.96E-04 0.20E-06
0 10 11.539 11.246 0.19E-04 0.18E-05 0.16E-07
0 10 11.539 34.692 0.51E-04 0.25E-04 0.27E-06
1 10 11.539 4.877 0.13E-04 0.16E-04 0.26E-07
1 10 11.539 6.599 0.48E-04 0.86E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 17.95
optimisation between [QCUT,QGAM] = [ 11.67, 23.34] = [ 38.13,152.52] Ry
Optimized for a Real-space Cutoff 1.25 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 11.669 6.499 0.13E-04 0.81E-05 0.11E-07
0 9 11.669 52.623 0.18E-03 0.46E-04 0.72E-07
1 8 11.669 4.229 0.40E-04 0.45E-04 0.31E-07
1 8 11.669 29.991 0.22E-03 0.36E-03 0.10E-06
2 8 11.669 3.719 0.19E-03 0.46E-04 0.50E-07
PAW_PBE Zn 06Sep2000 :
energy of atom 1 EATOM=-1749.0928
kinetic energy error for atom= 0.0029 (will be added to EATOM!!)
PAW_PBE Se 06Sep2000 :
energy of atom 2 EATOM= -256.9644
kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
POSCAR: Zn1 Se1
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 3.1, (03/28/14)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
POSCAR: Zn1 Se1
positions in direct lattice
No initial velocities read in
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 2 2.49 2 2.49 2 2.49 2 2.49
2 0.250 0.250 0.250- 1 2.49 1 2.49 1 2.49 1 2.49
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: Non SCF run on uniform grid
k-points in reciprocal lattice
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 165 k-points in BZ NKDIM = 165 number of bands NBANDS= 20
number of dos NEDOS = 2001 number of ions NIONS = 2
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 7939 max aug-charges IRDMAX= 25071
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 12.28, 12.28, 12.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.57, 24.57, 24.57 a.u.
I would recommend the setting:
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
SYSTEM = unknown system
POSCAR = Zn1 Se1
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 7.55 7.55 7.55*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 575.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.2E-05 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025
Ionic relaxation
EDIFFG = 0.2E-04 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.377E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 65.39 78.96
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 18.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.00 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= T optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.67 159.73
Fermi-wavevector in a.u.,A,eV,Ry = 1.186033 2.241277 19.138964 1.406674
Thomas-Fermi vector in A = 2.322214
Write flags
LWAVE = F write WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 11
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.00
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 47.34
direct lattice vectors reciprocal lattice vectors
0.000000000 2.871170000 2.871170000 -0.174145035 0.174145035 0.174145035
2.871170000 0.000000000 2.871170000 0.174145035 -0.174145035 0.174145035
2.871170000 2.871170000 0.000000000 0.174145035 0.174145035 -0.174145035
length of vectors
4.060447554 4.060447554 4.060447554 0.301628048 0.301628048 0.301628048
k-points in units of 2pi/SCALE and weight: Non SCF run on uniform grid
0.00000000 0.00000000 0.00000000 0.000
-0.01024383 0.01024383 0.01024383 0.002
-0.02048765 0.02048765 0.02048765 0.002
-0.03073148 0.03073148 0.03073148 0.002
-0.04097530 0.04097530 0.04097530 0.002
-0.05121913 0.05121913 0.05121913 0.002
-0.06146295 0.06146295 0.06146295 0.002
-0.07170678 0.07170678 0.07170678 0.002
-0.08195060 0.08195060 0.08195060 0.002
0.00000000 0.00000000 0.02048765 0.001
-0.01024383 0.01024383 0.03073148 0.005
-0.02048765 0.02048765 0.04097530 0.005
-0.03073148 0.03073148 0.05121913 0.005
-0.04097530 0.04097530 0.06146295 0.005
-0.05121913 0.05121913 0.07170678 0.005
-0.06146295 0.06146295 0.08195060 0.005
-0.07170678 0.07170678 0.09219443 0.005
0.09219443 -0.09219443 -0.07170678 0.005
0.08195060 -0.08195060 -0.06146295 0.005
0.07170678 -0.07170678 -0.05121913 0.005
0.06146295 -0.06146295 -0.04097530 0.005
0.05121913 -0.05121913 -0.03073148 0.005
0.04097530 -0.04097530 -0.02048765 0.005
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position of ions in cartesian coordinates (Angst):
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1.43558500 1.43558500 1.43558500
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k-point 76 : 0.41180.41180.0000 plane waves: 1270
k-point 77 : 0.47060.41180.0000 plane waves: 1272
k-point 78 : -.47060.41180.0000 plane waves: 1273
k-point 79 : -.41180.41180.0000 plane waves: 1260
k-point 80 : 0.47060.47060.0000 plane waves: 1278
k-point 81 : -.47060.47060.0000 plane waves: 1274
k-point 82 : 0.17650.11760.0588 plane waves: 1284
k-point 83 : 0.23530.11760.0588 plane waves: 1283
k-point 84 : 0.29410.11760.0588 plane waves: 1284
k-point 85 : 0.35290.11760.0588 plane waves: 1283
k-point 86 : 0.41180.11760.0588 plane waves: 1275
k-point 87 : 0.47060.11760.0588 plane waves: 1278
k-point 88 : -.47060.11760.0588 plane waves: 1268
k-point 89 : 0.23530.17650.0588 plane waves: 1292
k-point 90 : 0.29410.17650.0588 plane waves: 1288
k-point 91 : 0.35290.17650.0588 plane waves: 1282
k-point 92 : 0.41180.17650.0588 plane waves: 1278
k-point 93 : 0.47060.17650.0588 plane waves: 1271
k-point 94 : -.47060.17650.0588 plane waves: 1267
k-point 95 : -.41180.17650.0588 plane waves: 1269
k-point 96 : -.35290.17650.0588 plane waves: 1271
k-point 97 : -.29410.17650.0588 plane waves: 1277
k-point 98 : -.23530.17650.0588 plane waves: 1282
k-point 99 : -.17650.17650.0588 plane waves: 1285
k-point ** : -.11760.17650.0588 plane waves: 1280
k-point ** : 0.29410.23530.0588 plane waves: 1287
k-point ** : 0.35290.23530.0588 plane waves: 1281
k-point ** : 0.41180.23530.0588 plane waves: 1274
k-point ** : 0.47060.23530.0588 plane waves: 1275
k-point ** : -.47060.23530.0588 plane waves: 1265
k-point ** : -.41180.23530.0588 plane waves: 1269
k-point ** : -.35290.23530.0588 plane waves: 1272
k-point ** : -.29410.23530.0588 plane waves: 1271
k-point ** : -.23530.23530.0588 plane waves: 1286
k-point ** : -.17650.23530.0588 plane waves: 1288
k-point ** : 0.35290.29410.0588 plane waves: 1284
k-point ** : 0.41180.29410.0588 plane waves: 1277
k-point ** : 0.47060.29410.0588 plane waves: 1275
k-point ** : -.47060.29410.0588 plane waves: 1270
k-point ** : -.41180.29410.0588 plane waves: 1270
k-point ** : -.35290.29410.0588 plane waves: 1271
k-point ** : -.29410.29410.0588 plane waves: 1272
k-point ** : -.23530.29410.0588 plane waves: 1279
k-point ** : 0.41180.35290.0588 plane waves: 1272
k-point ** : 0.47060.35290.0588 plane waves: 1271
k-point ** : -.47060.35290.0588 plane waves: 1274
k-point ** : -.41180.35290.0588 plane waves: 1267
k-point ** : -.35290.35290.0588 plane waves: 1276
k-point ** : -.29410.35290.0588 plane waves: 1270
k-point ** : 0.47060.41180.0588 plane waves: 1276
k-point ** : -.47060.41180.0588 plane waves: 1275
k-point ** : -.41180.41180.0588 plane waves: 1271
k-point ** : -.35290.41180.0588 plane waves: 1270
k-point ** : -.47060.47060.0588 plane waves: 1274
k-point ** : -.41180.47060.0588 plane waves: 1278
k-point ** : 0.35290.23530.1176 plane waves: 1285
k-point ** : 0.41180.23530.1176 plane waves: 1281
k-point ** : 0.47060.23530.1176 plane waves: 1274
k-point ** : -.47060.23530.1176 plane waves: 1270
k-point ** : -.41180.23530.1176 plane waves: 1273
k-point ** : 0.41180.29410.1176 plane waves: 1276
k-point ** : 0.47060.29410.1176 plane waves: 1278
k-point ** : -.47060.29410.1176 plane waves: 1267
k-point ** : -.41180.29410.1176 plane waves: 1270
k-point ** : -.35290.29410.1176 plane waves: 1267
k-point ** : -.29410.29410.1176 plane waves: 1273
k-point ** : -.23530.29410.1176 plane waves: 1266
k-point ** : -.17650.29410.1176 plane waves: 1276
k-point ** : 0.47060.35290.1176 plane waves: 1273
k-point ** : -.47060.35290.1176 plane waves: 1270
k-point ** : -.41180.35290.1176 plane waves: 1269
k-point ** : -.35290.35290.1176 plane waves: 1269
k-point ** : -.29410.35290.1176 plane waves: 1271
k-point ** : -.23530.35290.1176 plane waves: 1266
k-point ** : -.47060.41180.1176 plane waves: 1272
k-point ** : -.41180.41180.1176 plane waves: 1271
k-point ** : -.35290.41180.1176 plane waves: 1267
k-point ** : -.29410.41180.1176 plane waves: 1265
k-point ** : -.41180.47060.1176 plane waves: 1274
k-point ** : -.35290.47060.1176 plane waves: 1272
k-point ** : -.47060.35290.1765 plane waves: 1271
k-point ** : -.41180.35290.1765 plane waves: 1270
k-point ** : -.35290.35290.1765 plane waves: 1265
k-point ** : -.41180.41180.1765 plane waves: 1273
k-point ** : -.35290.41180.1765 plane waves: 1268
k-point ** : -.29410.41180.1765 plane waves: 1257
k-point ** : -.23530.41180.1765 plane waves: 1263
k-point ** : -.35290.47060.1765 plane waves: 1266
k-point ** : -.29410.47060.1765 plane waves: 1263
k-point ** : -.29410.47060.2353 plane waves: 1248
maximum and minimum number of plane-waves per node : 330 307
maximum number of plane-waves: 1303
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 7
IXMIN= -8 IYMIN= -8 IZMIN= -7
WARNING: aliasing errors must be expected set NGX to 34 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
NGZ is ok and might be reduce to 30
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
real space projection operators:
total allocation : 1541.64 KBytes
max/ min on nodes : 423.79 345.84
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 37216. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 791. kBytes
fftplans : 700. kBytes
grid : 1117. kBytes
one-center: 15. kBytes
wavefun : 4593. kBytes
initial charge density was supplied:
number of electron 18.0000015 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2139
Maximum index for augmentation-charges 1528 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.490
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.00: real time 0.00
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 3.25: real time 3.40
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 3.28: real time 3.45
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.1034676E+03 (-0.8390706E+03)
number of electron 18.0000015 magnetization
augmentation part 18.0000015 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 72.22953821
Ewald energy TEWEN = -1179.54151382
-1/2 Hartree DENC = -719.56209173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.33253961
PAW double counting = 1455.13189237 -1619.28077267
entropy T*S EENTRO = -0.00000278
eigenvalues EBANDS = 32.10443954
atomic energy EATOM = 2006.05355231
---------------------------------------------------
free energy TOTEN = 103.46758103 eV
energy without entropy = 103.46758381 energy(sigma->0) = 103.46758242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 3.16: real time 3.19
DOS: cpu time 0.00: real time 0.00
--------------------------------------------