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OUTCAR
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OUTCAR
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vasp.5.2.12 11Nov11 complex
executed on LinuxIFC date 2013.10.07 22:01:28
running on 8 nodes
distr: one band on 8 nodes, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Li_sv 23Jan2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend that you set |
| NPAR = approx SQRT( number of cores) |
| This will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Li_sv 23Jan2001
VRHFIN =Li: 1s2s2p
LEXCH = PE
EATOM = 202.7858 eV, 14.9043 Ry
TITEL = PAW_PBE Li_sv 23Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 7.010; ZVAL = 3.000 mass and valenz
RCORE = 2.050 outmost cutoff radius
RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
ENMAX = 271.649; ENMIN = 203.737 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 428.394
RMAX = 2.797 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.094 radius for radial grids
RDEPT = 1.550 core radius for aug-charge
QCUT = -4.468; QGAM = 8.937 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.550
0 .000 23 2.050
0 .000 23 1.550
0 .000 23 2.050
1 -.200 23 2.050
1 1.500 23 2.050
2 .000 7 1.550
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| 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 = 18.33
optimisation between [QCUT,QGAM] = [ 11.55, 23.28] = [ 37.34,151.76] Ry
Optimized for a Real-space Cutoff 1.32 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 11.548 5.519 0.68E-05 0.20E-05 0.27E-07
0 9 11.548 24.272 0.42E-04 0.24E-04 0.63E-07
1 9 11.548 4.148 0.83E-04 0.77E-04 0.38E-06
1 9 11.548 11.842 0.23E-03 0.17E-03 0.54E-06
PAW_PBE Li_sv 23Jan2001 :
energy of atom 1 EATOM= -202.7858
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: Li1
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
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000-
LATTYP: Found a body centered cubic cell.
ALAT = 3.5070000000
Lattice vectors:
A1 = ( 1.7535000000, 1.7535000000, 1.7535000000)
A2 = ( 1.7535000000, -1.7535000000, -1.7535000000)
A3 = ( -1.7535000000, 1.7535000000, -1.7535000000)
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Analysis of symmetry for initial positions (statically):
Routine SETGRP: Setting up the symmetry group for a
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
Subroutine DYNSYM returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial space group operations
(whereof 48 operations were pure point group operations)
and found also 1 'primitive' translations
The dynamic configuration has the point symmetry O_h .
Analysis of magnetic symmetry:
Subroutine MAGSYM returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial space group operations
(whereof 48 operations were pure point group operations)
and found also 1 'primitive' translations
The magnetic configuration has the point symmetry O_h .
KPOINTS: pymatgen generated KPOINTS with grid den
Automatic generation of k-mesh.
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 6.000000
0.333333 0.000000 0.000000 6.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.166667 0.000000 12.000000
0.333333 0.166667 0.000000 24.000000
0.500000 0.166667 0.000000 12.000000
0.000000 0.333333 0.000000 12.000000
0.500000 0.333333 0.000000 12.000000
0.000000 0.500000 0.000000 6.000000
0.000000 0.166667 0.166667 24.000000
0.500000 0.166667 0.166667 24.000000
0.000000 0.333333 0.166667 48.000000
0.000000 0.333333 0.333333 8.000000
0.166667 0.333333 0.333333 8.000000
0.166667 0.500000 0.333333 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.095048 0.000000 0.000000 6.000000
0.190096 0.000000 0.000000 6.000000
0.285144 0.000000 0.000000 1.000000
-0.047524 0.047524 0.000000 12.000000
0.142572 0.047524 0.000000 24.000000
0.237620 0.047524 0.000000 12.000000
-0.095048 0.095048 0.000000 12.000000
0.190096 0.095048 0.000000 12.000000
-0.142572 0.142572 0.000000 6.000000
-0.095048 0.047524 0.047524 24.000000
0.190096 0.047524 0.047524 24.000000
-0.142572 0.095048 0.047524 48.000000
-0.190096 0.095048 0.095048 8.000000
-0.095048 0.095048 0.095048 8.000000
-0.142572 0.142572 0.095048 12.000000
TETIRR: Found 191 inequivalent tetrahedra from 1296
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 5
number of dos NEDOS = 301 number of ions NIONS = 1
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 18816
max r-space proj IRMAX = 8514 max aug-charges IRDMAX= 19213
dimension x,y,z NGX = 24 NGY = 28 NGZ = 28
dimension x,y,z NGXF= 48 NGYF= 56 NGZF= 56
support grid NGXF= 48 NGYF= 56 NGZF= 56
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 13.14, 13.27, 13.27 a.u.
NGXF,Y,Z is equivalent to a cutoff of 26.27, 26.55, 26.55 a.u.
I would recommend the setting:
dimension x,y,z NGX = 23 NGY = 26 NGZ = 26
SYSTEM = unknown system
POSCAR = Li1
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 = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 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. 5.65 6.52 6.52*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 428.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.5E-04 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
Ionic relaxation
EDIFFG = 0.5E-03 stopping-criterion for IOM
NSW = 99 number of steps for IOM
NBLOCK = 1; KBLOCK = 99 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 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= -0.211E-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 = 7.01
Ionic Valenz
ZVAL = 3.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
virtual crystal weights
VCA = 1.00
NELECT = 3.0000 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 = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.25E-05 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 21.57 145.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.848248 1.602956 9.789726 0.719525
Thomas-Fermi vector in A = 1.963882
Write flags
LWAVE = F write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 3
real space projection scheme for non local part
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 21.57
direct lattice vectors reciprocal lattice vectors
1.753500000 1.753500000 1.753500000 0.570287995 0.000000000 0.000000000
0.000000000 3.507000000 0.000000000 -0.285143998 0.285143998 0.000000000
0.000000000 0.000000000 3.507000000 -0.285143998 0.000000000 0.285143998
length of vectors
3.037151091 3.507000000 3.507000000 0.570287995 0.403254509 0.403254509
k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
0.00000000 0.00000000 0.00000000 0.005
0.09504800 0.00000000 0.00000000 0.028
0.19009600 0.00000000 0.00000000 0.028
0.28514400 0.00000000 0.00000000 0.005
-0.04752400 0.04752400 0.00000000 0.056
0.14257200 0.04752400 0.00000000 0.111
0.23762000 0.04752400 0.00000000 0.056
-0.09504800 0.09504800 0.00000000 0.056
0.19009600 0.09504800 0.00000000 0.056
-0.14257200 0.14257200 0.00000000 0.028
-0.09504800 0.04752400 0.04752400 0.111
0.19009600 0.04752400 0.04752400 0.111
-0.14257200 0.09504800 0.04752400 0.222
-0.19009600 0.09504800 0.09504800 0.037
-0.09504800 0.09504800 0.09504800 0.037
-0.14257200 0.14257200 0.09504800 0.056
k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.00000000 0.00000000 0.028
0.33333333 0.00000000 0.00000000 0.028
0.50000000 0.00000000 0.00000000 0.005
0.00000000 0.16666667 0.00000000 0.056
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.056
0.50000000 0.33333333 0.00000000 0.056
0.00000000 0.50000000 0.00000000 0.028
0.00000000 0.16666667 0.16666667 0.111
0.50000000 0.16666667 0.16666667 0.111
0.00000000 0.33333333 0.16666667 0.222
0.00000000 0.33333333 0.33333333 0.037
0.16666667 0.33333333 0.33333333 0.037
0.16666667 0.50000000 0.33333333 0.056
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.00000.00000.0000 plane waves: 603
k-point 2 : 0.16670.00000.0000 plane waves: 587
k-point 3 : 0.33330.00000.0000 plane waves: 590
k-point 4 : 0.50000.00000.0000 plane waves: 586
k-point 5 : 0.00000.16670.0000 plane waves: 585
k-point 6 : 0.33330.16670.0000 plane waves: 580
k-point 7 : 0.50000.16670.0000 plane waves: 578
k-point 8 : 0.00000.33330.0000 plane waves: 577
k-point 9 : 0.50000.33330.0000 plane waves: 578
k-point 10 : 0.00000.50000.0000 plane waves: 590
k-point 11 : 0.00000.16670.1667 plane waves: 588
k-point 12 : 0.50000.16670.1667 plane waves: 583
k-point 13 : 0.00000.33330.1667 plane waves: 581
k-point 14 : 0.00000.33330.3333 plane waves: 577
k-point 15 : 0.16670.33330.3333 plane waves: 589
k-point 16 : 0.16670.50000.3333 plane waves: 566
maximum and minimum number of plane-waves per node : 79 67
maximum number of plane-waves: 603
maximum index in each direction:
IXMAX= 5 IYMAX= 6 IZMAX= 6
IXMIN= -6 IYMIN= -7 IZMIN= -6
NGX is ok and might be reduce to 24
NGY is ok and might be reduce to 28
NGZ is ok and might be reduce to 26
real space projection operators:
total allocation : 513.31 KBytes
max/ min on nodes : 65.31 63.75
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 32757. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 224. kBytes
fftplans : 722. kBytes
grid : 1583. kBytes
one-center: 6. kBytes
wavefun : 222. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 11 NGY = 13 NGZ = 13
(NGX = 48 NGY = 56 NGZ = 56)
gives a total of 1859 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 3.0000000 magnetization 0.6000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1045
Maximum index for augmentation-charges 2273 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.637
Maximum number of real-space cells 4x 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 0.10: real time 0.10
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.48: real time 0.64
BZINTS: Fermi energy: 0.731224; 3.000000 electrons
Band energy: -93.912393; BLOECHL correction: -0.243067
DOS: cpu time 0.00: real time 0.01
--------------------------------------------
LOOP: cpu time 0.60: real time 0.76
eigenvalue-minimisations : 325
total energy-change (2. order) :-0.4680530E+00 (-0.5263256E+02)
number of electron 3.0000000 magnetization 0.6000000
augmentation part 3.0000000 magnetization 0.6000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -33.13506969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.90767457
PAW double counting = 56.94305672 -80.65727742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -93.91239310
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -0.46805304 eV
energy without entropy = -0.46805304 energy(sigma->0) = -0.46805304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.40: real time 0.40
BZINTS: Fermi energy: -0.275254; 3.000000 electrons
Band energy: -95.036342; BLOECHL correction: -0.173655
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.40: real time 0.41
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1123949E+01 (-0.1080562E+01)
number of electron 3.0000000 magnetization 0.6000000
augmentation part 3.0000000 magnetization 0.6000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -33.13506969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.90767457
PAW double counting = 56.94305672 -80.65727742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.03634216
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.59200210 eV
energy without entropy = -1.59200210 energy(sigma->0) = -1.59200210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.34: real time 0.34
BZINTS: Fermi energy: -0.282841; 3.000000 electrons
Band energy: -95.046119; BLOECHL correction: -0.173310
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.34: real time 0.35
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.9777063E-02 (-0.9613693E-02)
number of electron 3.0000000 magnetization 0.6000000
augmentation part 3.0000000 magnetization 0.6000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -33.13506969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.90767457
PAW double counting = 56.94305672 -80.65727742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.04611923
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.60177916 eV
energy without entropy = -1.60177916 energy(sigma->0) = -1.60177916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.35: real time 0.37
BZINTS: Fermi energy: -0.282854; 3.000000 electrons
Band energy: -95.046235; BLOECHL correction: -0.173309
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.35: real time 0.38
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1153587E-03 (-0.1147221E-03)
number of electron 3.0000000 magnetization 0.6000000
augmentation part 3.0000000 magnetization 0.6000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -33.13506969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.90767457
PAW double counting = 56.94305672 -80.65727742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.04623459
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.60189452 eV
energy without entropy = -1.60189452 energy(sigma->0) = -1.60189452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.28: real time 0.28
BZINTS: Fermi energy: -0.282854; 3.000000 electrons
Band energy: -95.046236; BLOECHL correction: -0.173309
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.02: real time 0.02
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.31: real time 0.32
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1477178E-05 (-0.1475798E-05)
number of electron 2.9999999 magnetization -0.0236709
augmentation part 1.2582579 magnetization -0.1588207
Broyden mixing:
rms(total) = 0.44172E+00 rms(broyden)= 0.44172E+00
rms(prec ) = 0.44543E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -33.13506969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.90767457
PAW double counting = 56.94305672 -80.65727742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.04623606
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.60189600 eV
energy without entropy = -1.60189600 energy(sigma->0) = -1.60189600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.00: real time 0.01
EDDIAG: cpu time 0.09: real time 0.10
RMM-DIIS: cpu time 0.20: real time 0.20
ORTHCH: cpu time 0.00: real time 0.00
BZINTS: Fermi energy: -0.287620; 3.000000 electrons
Band energy: -95.354809; BLOECHL correction: -0.182009
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.02: real time 0.02
MIXING: cpu time 0.00: real time 0.03
--------------------------------------------
LOOP: cpu time 0.36: real time 0.40
eigenvalue-minimisations : 334
total energy-change (2. order) :-0.2434747E+00 (-0.1285541E-01)
number of electron 2.9999999 magnetization 0.0447530
augmentation part 1.2593513 magnetization -0.0090062
Broyden mixing:
rms(total) = 0.20007E+00 rms(broyden)= 0.20007E+00
rms(prec ) = 0.20365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -32.98422121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.83112333
PAW double counting = 58.26173686 -81.98515686
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.35480872
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.84537072 eV
energy without entropy = -1.84537072 energy(sigma->0) = -1.84537072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.00: real time 0.01
EDDIAG: cpu time 0.07: real time 0.07
RMM-DIIS: cpu time 0.19: real time 0.19
ORTHCH: cpu time 0.00: real time 0.00
BZINTS: Fermi energy: -0.295555; 3.000000 electrons
Band energy: -95.455782; BLOECHL correction: -0.182267
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.02: real time 0.02
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6622505E-01 (-0.2726860E-02)
number of electron 2.9999999 magnetization 0.0442871
augmentation part 1.2593670 magnetization 0.0009363
Broyden mixing:
rms(total) = 0.98453E-02 rms(broyden)= 0.98451E-02
rms(prec ) = 0.29178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
0.8479 0.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -32.91880614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.81300867
PAW double counting = 58.80671227 -82.54268438
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.45578208
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.91159576 eV
energy without entropy = -1.91159576 energy(sigma->0) = -1.91159576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.00: real time 0.01
EDDIAG: cpu time 0.07: real time 0.07
RMM-DIIS: cpu time 0.19: real time 0.19
ORTHCH: cpu time 0.00: real time 0.00
BZINTS: Fermi energy: -0.300430; 3.000000 electrons
Band energy: -95.535669; BLOECHL correction: -0.183693
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.02: real time 0.02
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.32: real time 0.33
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2363641E-02 (-0.1688155E-03)
number of electron 2.9999999 magnetization 0.0036511
augmentation part 1.2592578 magnetization -0.0214580
Broyden mixing:
rms(total) = 0.75402E-02 rms(broyden)= 0.75402E-02
rms(prec ) = 0.16611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
1.5631 0.7189 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -32.83119100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.80779315
PAW double counting = 59.52942376 -83.27027220
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.53566901
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.91395941 eV
energy without entropy = -1.91395941 energy(sigma->0) = -1.91395941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.00: real time 0.01
EDDIAG: cpu time 0.07: real time 0.07
RMM-DIIS: cpu time 0.18: real time 0.18
ORTHCH: cpu time 0.00: real time 0.00
BZINTS: Fermi energy: -0.308785; 3.000000 electrons
Band energy: -95.627390; BLOECHL correction: -0.189143
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.02: real time 0.02
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.33: real time 0.33
eigenvalue-minimisations : 302
total energy-change (2. order) :-0.6020757E-02 (-0.3840945E-04)
number of electron 2.9999999 magnetization 0.0025736
augmentation part 1.2591220 magnetization -0.0020306
Broyden mixing:
rms(total) = 0.21087E-02 rms(broyden)= 0.21087E-02
rms(prec ) = 0.24538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.4337 0.8127 0.6675 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -32.73550006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.80190826
PAW double counting = 60.28839962 -84.03335366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.62739020
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.91998016 eV
energy without entropy = -1.91998016 energy(sigma->0) = -1.91998016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.00: real time 0.01
EDDIAG: cpu time 0.07: real time 0.07
RMM-DIIS: cpu time 0.18: real time 0.18
ORTHCH: cpu time 0.00: real time 0.00
BZINTS: Fermi energy: -0.309388; 3.000000 electrons
Band energy: -95.634508; BLOECHL correction: -0.189140
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.29: real time 0.29
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3999833E-04 (-0.5519579E-05)
number of electron 2.9999999 magnetization 0.0025736
augmentation part 1.2591220 magnetization -0.0020306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.84445701
Ewald energy TEWEN = -67.24232735
-1/2 Hartree DENC = -32.72768796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.80134961
PAW double counting = 60.31983011 -84.06495998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -95.63450783
atomic energy EATOM = 202.78382624
---------------------------------------------------
free energy TOTEN = -1.92002016 eV
energy without entropy = -1.92002016 energy(sigma->0) = -1.92002016
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.8577
(the norm of the test charge is 1.0000)
1 -21.4413
E-fermi : -0.3094 XC(G=0): -7.0226 alpha+bet : -6.2133
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -46.9653 1.00000
2 -3.8442 1.00000
3 13.6171 0.00000
4 13.6172 0.00000
5 13.6172 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation