vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.30 21:43:15
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
POTCAR: PAW_PBE H 15Jun2001
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.428 0.512 0.578- 6 1.50 5 1.50 10 1.53
2 0.452 0.304 0.264- 11 0.79 9 1.23
3 0.581 0.555 0.375- 6 1.32 8 1.54 9 1.60 7 1.71
4 0.342 0.724 0.328-
5 0.287 0.536 0.638- 1 1.50
6 0.453 0.517 0.394- 9 0.82 3 1.32 1 1.50
7 0.675 0.700 0.273- 3 1.71
8 0.709 0.566 0.481- 3 1.54
9 0.454 0.448 0.318- 6 0.82 11 0.90 2 1.23 3 1.60
10 0.444 0.471 0.764- 1 1.53
11 0.401 0.358 0.317- 2 0.79 9 0.90
12 0.422 0.828 0.588-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.428007540 0.512171030 0.578275270
0.451905250 0.304093960 0.264444660
0.581238030 0.554577220 0.374657840
0.341917520 0.723977040 0.327963140
0.286637060 0.535906610 0.637746210
0.453270730 0.516580730 0.393785920
0.675424050 0.700440940 0.273055420
0.709269430 0.565991270 0.481203410
0.454167320 0.447942520 0.318242640
0.443925410 0.470736440 0.763615940
0.400898200 0.357694670 0.317249030
0.421729590 0.827962300 0.587602050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-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= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 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 = 2 stress and relaxation
IWAVPR = 10 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 = 0.13E+47 mass= -0.229E-26a.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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F 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; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
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= 1 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
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
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
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated 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
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 8
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
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.42800754 0.51217103 0.57827527
0.45190525 0.30409396 0.26444466
0.58123803 0.55457722 0.37465784
0.34191752 0.72397704 0.32796314
0.28663706 0.53590661 0.63774621
0.45327073 0.51658073 0.39378592
0.67542405 0.70044094 0.27305542
0.70926943 0.56599127 0.48120341
0.45416732 0.44794252 0.31824264
0.44392541 0.47073644 0.76361594
0.40089820 0.35769467 0.31724903
0.42172959 0.82796230 0.58760205
position of ions in cartesian coordinates (Angst):
4.28007540 4.09736824 4.62620216
4.51905250 2.43275168 2.11555728
5.81238030 4.43661776 2.99726272
3.41917520 5.79181632 2.62370512
2.86637060 4.28725288 5.10196968
4.53270730 4.13264584 3.15028736
6.75424050 5.60352752 2.18444336
7.09269430 4.52793016 3.84962728
4.54167320 3.58354016 2.54594112
4.43925410 3.76589152 6.10892752
4.00898200 2.86155736 2.53799224
4.21729590 6.62369840 4.70081640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 394 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.6086379E+03 (-0.2366635E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6177.98101147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.06161041
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00170638
eigenvalues EBANDS = -509.35571989
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.63786746 eV
energy without entropy = 608.63957384 energy(sigma->0) = 608.63843626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5065582E+03 (-0.4889187E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6177.98101147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.06161041
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00668698
eigenvalues EBANDS = -1015.90893498
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.07967178 eV
energy without entropy = 102.08635876 energy(sigma->0) = 102.08190077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9026962E+02 (-0.8782838E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6177.98101147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.06161041
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05374522
eigenvalues EBANDS = -1106.13149337
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.81005514 eV
energy without entropy = 11.86380036 energy(sigma->0) = 11.82797022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2931985E+01 (-0.2866596E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6177.98101147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.06161041
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05400603
eigenvalues EBANDS = -1109.06321709
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.87807061 eV
energy without entropy = 8.93207664 energy(sigma->0) = 8.89607262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.9545283E-01 (-0.9508005E-01)
number of electron 62.9999927 magnetization
augmentation part 9.7456256 magnetization
Broyden mixing:
rms(total) = 0.19512E+01 rms(broyden)= 0.19472E+01
rms(prec ) = 0.28155E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6177.98101147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.06161041
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05385815
eigenvalues EBANDS = -1109.15881781
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.78261778 eV
energy without entropy = 8.83647593 energy(sigma->0) = 8.80057050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1143644E+02 (-0.4400990E+01)
number of electron 62.9999903 magnetization
augmentation part 9.1027266 magnetization
Broyden mixing:
rms(total) = 0.15041E+01 rms(broyden)= 0.15006E+01
rms(prec ) = 0.19084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6167.54908492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.45096803
PAW double counting = 4737.40904929 -4777.74997302
entropy T*S EENTRO = -0.05552823
eigenvalues EBANDS = -1108.63809880
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.21905599 eV
energy without entropy = 20.27458423 energy(sigma->0) = 20.23756541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1930632E+01 (-0.1230922E+01)
number of electron 62.9999905 magnetization
augmentation part 9.3288700 magnetization
Broyden mixing:
rms(total) = 0.80647E+00 rms(broyden)= 0.80516E+00
rms(prec ) = 0.10039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
1.1537 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6164.09219909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.82367711
PAW double counting = 4965.11522484 -5005.40430215
entropy T*S EENTRO = -0.05446064
eigenvalues EBANDS = -1109.58997537
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.14968836 eV
energy without entropy = 22.20414900 energy(sigma->0) = 22.16784191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8895256E+00 (-0.2574921E+00)
number of electron 62.9999902 magnetization
augmentation part 9.2377188 magnetization
Broyden mixing:
rms(total) = 0.50049E+00 rms(broyden)= 0.50005E+00
rms(prec ) = 0.60790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
1.9951 0.8082 0.4624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6156.83296444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.14388038
PAW double counting = 5279.78181943 -5320.75840637
entropy T*S EENTRO = -0.05549275
eigenvalues EBANDS = -1115.59134592
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.03921399 eV
energy without entropy = 23.09470674 energy(sigma->0) = 23.05771158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2283401E+00 (-0.1626297E+00)
number of electron 62.9999908 magnetization
augmentation part 9.2676626 magnetization
Broyden mixing:
rms(total) = 0.23056E+00 rms(broyden)= 0.22978E+00
rms(prec ) = 0.33846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
2.2358 0.8102 0.5353 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6149.44861783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.27242403
PAW double counting = 5600.52380697 -5642.00959106
entropy T*S EENTRO = -0.05549396
eigenvalues EBANDS = -1122.36669767
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.26755414 eV
energy without entropy = 23.32304810 energy(sigma->0) = 23.28605213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7868566E-01 (-0.5690151E-01)
number of electron 62.9999905 magnetization
augmentation part 9.2082132 magnetization
Broyden mixing:
rms(total) = 0.12349E+00 rms(broyden)= 0.12289E+00
rms(prec ) = 0.16452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
2.2053 0.9880 0.7708 0.5565 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6147.92270788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.36400479
PAW double counting = 5711.84958994 -5753.48220576
entropy T*S EENTRO = -0.05546079
eigenvalues EBANDS = -1123.75870416
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.34623980 eV
energy without entropy = 23.40170059 energy(sigma->0) = 23.36472673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2410232E-02 (-0.1370079E-01)
number of electron 62.9999905 magnetization
augmentation part 9.2496346 magnetization
Broyden mixing:
rms(total) = 0.52629E-01 rms(broyden)= 0.52442E-01
rms(prec ) = 0.80571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
2.3135 1.4263 0.8681 0.5599 0.5599 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6143.85488716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.20061055
PAW double counting = 5723.34962508 -5764.83275923
entropy T*S EENTRO = -0.05541190
eigenvalues EBANDS = -1127.81025096
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.34865003 eV
energy without entropy = 23.40406193 energy(sigma->0) = 23.36712066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3675516E-02 (-0.1412690E-02)
number of electron 62.9999905 magnetization
augmentation part 9.2444106 magnetization
Broyden mixing:
rms(total) = 0.28513E-01 rms(broyden)= 0.28476E-01
rms(prec ) = 0.49818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.4454 1.8942 0.7850 0.7850 0.5590 0.4953 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6142.90072473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.17526526
PAW double counting = 5746.03297813 -5787.48181788
entropy T*S EENTRO = -0.05545721
eigenvalues EBANDS = -1128.77699272
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.34497451 eV
energy without entropy = 23.40043172 energy(sigma->0) = 23.36346025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3651784E-02 (-0.3105827E-03)
number of electron 62.9999905 magnetization
augmentation part 9.2446309 magnetization
Broyden mixing:
rms(total) = 0.15147E-01 rms(broyden)= 0.15137E-01
rms(prec ) = 0.30623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.6156 2.0100 0.8456 0.8456 0.7949 0.5264 0.5037 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6141.21136691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.14397479
PAW double counting = 5761.21054882 -5802.63284710
entropy T*S EENTRO = -0.05543815
eigenvalues EBANDS = -1130.46527237
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.34132273 eV
energy without entropy = 23.39676088 energy(sigma->0) = 23.35980211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2114089E-02 (-0.1671711E-03)
number of electron 62.9999905 magnetization
augmentation part 9.2430120 magnetization
Broyden mixing:
rms(total) = 0.91087E-02 rms(broyden)= 0.90900E-02
rms(prec ) = 0.21635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
2.6040 2.0813 1.4636 0.7724 0.7724 0.7064 0.5257 0.4902 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6140.32170874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.12814580
PAW double counting = 5766.16595554 -5807.58189979
entropy T*S EENTRO = -0.05546176
eigenvalues EBANDS = -1131.34754606
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33920864 eV
energy without entropy = 23.39467040 energy(sigma->0) = 23.35769589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1825451E-02 (-0.1023058E-03)
number of electron 62.9999905 magnetization
augmentation part 9.2404085 magnetization
Broyden mixing:
rms(total) = 0.63109E-02 rms(broyden)= 0.62926E-02
rms(prec ) = 0.14753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.8607 2.2677 1.7477 0.9483 0.9483 0.7698 0.3904 0.5876 0.4833 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6139.39855251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.11875568
PAW double counting = 5766.71927787 -5808.13905588
entropy T*S EENTRO = -0.05546560
eigenvalues EBANDS = -1132.25930002
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33738319 eV
energy without entropy = 23.39284879 energy(sigma->0) = 23.35587172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1593919E-02 (-0.7978667E-04)
number of electron 62.9999905 magnetization
augmentation part 9.2419163 magnetization
Broyden mixing:
rms(total) = 0.37273E-02 rms(broyden)= 0.37232E-02
rms(prec ) = 0.80441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
3.2373 2.4128 1.9495 1.0757 1.0757 0.8137 0.8137 0.6171 0.3902 0.5209
0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6137.99534054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.09148276
PAW double counting = 5765.15237137 -5806.56202132
entropy T*S EENTRO = -0.05547124
eigenvalues EBANDS = -1133.64695542
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33578927 eV
energy without entropy = 23.39126051 energy(sigma->0) = 23.35427968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6513493E-03 (-0.2764561E-04)
number of electron 62.9999905 magnetization
augmentation part 9.2419317 magnetization
Broyden mixing:
rms(total) = 0.21194E-02 rms(broyden)= 0.21145E-02
rms(prec ) = 0.45444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
4.2847 2.4872 1.9936 1.5677 0.9675 0.9675 0.7593 0.7593 0.3902 0.6101
0.5214 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6137.33754229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.08318817
PAW double counting = 5763.55926505 -5804.97289073
entropy T*S EENTRO = -0.05547037
eigenvalues EBANDS = -1134.29313556
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33513792 eV
energy without entropy = 23.39060829 energy(sigma->0) = 23.35362804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3065878E-03 (-0.8118694E-05)
number of electron 62.9999905 magnetization
augmentation part 9.2420861 magnetization
Broyden mixing:
rms(total) = 0.14282E-02 rms(broyden)= 0.14278E-02
rms(prec ) = 0.29556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
5.1971 2.5806 2.2250 1.6847 1.1169 0.9097 0.9097 0.8281 0.8281 0.3902
0.6111 0.5208 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6137.00355820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07865594
PAW double counting = 5762.96125637 -5804.37793741
entropy T*S EENTRO = -0.05546958
eigenvalues EBANDS = -1134.61983945
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33483133 eV
energy without entropy = 23.39030091 energy(sigma->0) = 23.35332119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1733554E-03 (-0.5457035E-05)
number of electron 62.9999905 magnetization
augmentation part 9.2418055 magnetization
Broyden mixing:
rms(total) = 0.80099E-03 rms(broyden)= 0.79840E-03
rms(prec ) = 0.17399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
6.1453 2.7799 2.4823 1.9498 1.3365 1.0355 1.0355 0.8306 0.8306 0.7665
0.3902 0.6096 0.4830 0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6136.83785280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07805289
PAW double counting = 5763.12893452 -5804.54925698
entropy T*S EENTRO = -0.05547006
eigenvalues EBANDS = -1134.78147325
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33465798 eV
energy without entropy = 23.39012804 energy(sigma->0) = 23.35314800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1139780E-03 (-0.2182240E-05)
number of electron 62.9999905 magnetization
augmentation part 9.2419498 magnetization
Broyden mixing:
rms(total) = 0.39701E-03 rms(broyden)= 0.39595E-03
rms(prec ) = 0.80989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
6.4215 3.1471 2.5214 1.9816 1.5277 1.0694 1.0694 0.8418 0.8418 0.7926
0.7926 0.3902 0.6096 0.4830 0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6136.74265416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07714621
PAW double counting = 5763.41047908 -5804.83058281
entropy T*S EENTRO = -0.05546930
eigenvalues EBANDS = -1134.87609868
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33454400 eV
energy without entropy = 23.39001330 energy(sigma->0) = 23.35303377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4021888E-04 (-0.4912175E-06)
number of electron 62.9999905 magnetization
augmentation part 9.2419000 magnetization
Broyden mixing:
rms(total) = 0.23042E-03 rms(broyden)= 0.23026E-03
rms(prec ) = 0.50171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
7.0279 3.5210 2.5262 2.1852 1.7613 1.2599 1.0415 1.0415 0.3902 0.8450
0.8450 0.4830 0.5209 0.6098 0.7863 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6136.71774478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07723778
PAW double counting = 5763.49092098 -5804.91080912
entropy T*S EENTRO = -0.05546931
eigenvalues EBANDS = -1134.90135544
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33450378 eV
energy without entropy = 23.38997309 energy(sigma->0) = 23.35299355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3357446E-04 (-0.5149835E-06)
number of electron 62.9999905 magnetization
augmentation part 9.2419217 magnetization
Broyden mixing:
rms(total) = 0.14298E-03 rms(broyden)= 0.14278E-03
rms(prec ) = 0.29349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
7.3886 3.9977 2.6290 2.3253 1.9200 1.4532 1.0728 1.0728 0.3902 0.9001
0.9001 0.4830 0.5209 0.6098 0.8332 0.8332 0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6136.69720353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07695883
PAW double counting = 5763.50084143 -5804.91997690
entropy T*S EENTRO = -0.05546922
eigenvalues EBANDS = -1134.92240406
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33447021 eV
energy without entropy = 23.38993942 energy(sigma->0) = 23.35295994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1994902E-04 (-0.2118363E-06)
number of electron 62.9999905 magnetization
augmentation part 9.2419283 magnetization
Broyden mixing:
rms(total) = 0.72282E-04 rms(broyden)= 0.72174E-04
rms(prec ) = 0.15217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6762
7.5958 4.3215 2.7670 2.4182 2.0896 1.4263 1.3553 1.0295 1.0295 0.3902
0.8667 0.8667 0.8272 0.8272 0.4830 0.5209 0.6098 0.7466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6136.68866214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07683857
PAW double counting = 5763.51011607 -5804.92909423
entropy T*S EENTRO = -0.05546932
eigenvalues EBANDS = -1134.93100235
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33445026 eV
energy without entropy = 23.38991958 energy(sigma->0) = 23.35294003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8684501E-05 (-0.1113464E-06)
number of electron 62.9999905 magnetization
augmentation part 9.2419283 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1919.03175422
-Hartree energ DENC = -6136.68412234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.07681509
PAW double counting = 5763.49473237 -5804.91381655
entropy T*S EENTRO = -0.05546941
eigenvalues EBANDS = -1134.93542125
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.33444157 eV
energy without entropy = 23.38991098 energy(sigma->0) = 23.35293138
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -63.9596 2 -62.6567 3 -64.1689 4 -82.4441 5 -85.9517
6-104.7530 7 -84.2858 8 -85.3844 9-106.1585 10 -85.1769
11 -59.5480 12 -42.9631
E-fermi : -5.9948 XC(G=0): -2.9009 alpha+bet : -1.2619
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -34.4190 2.00000
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31 -6.7194 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
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4 -33.4754 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.533 14.016 -0.003 -0.003 -0.010 0.008 0.016 0.029
14.016 18.648 -0.003 -0.005 -0.013 0.011 0.021 0.038
-0.003 -0.003 -4.675 -0.000 0.002 9.167 0.001 -0.003
-0.003 -0.005 -0.000 -4.690 -0.001 0.001 9.194 0.002
-0.010 -0.013 0.002 -0.001 -4.674 -0.003 0.002 9.164
0.008 0.011 9.167 0.001 -0.003 -20.131 -0.001 0.007
0.016 0.021 0.001 9.194 0.002 -0.001 -20.177 -0.007
0.029 0.038 -0.003 0.002 9.164 0.007 -0.007 -20.124
total augmentation occupancy for first ion, spin component: 1
4.534 -2.113 -0.125 0.190 -0.446 -0.009 -0.015 -0.045
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-0.125 0.110 0.852 -0.020 0.006 0.036 -0.004 -0.007
0.190 -0.278 -0.020 1.066 -0.107 -0.005 0.099 -0.009
-0.446 0.500 0.006 -0.107 1.067 -0.007 -0.006 0.077
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-0.045 0.029 -0.007 -0.009 0.077 -0.001 -0.002 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -145.58306 370.53523 1694.07660 219.51019 284.51883 -175.25494
Hartree 1418.74698 1793.29414 2924.63234 94.25078 -76.12072 -132.78239
E(xc) -331.19046 -331.13430 -330.64153 0.46317 0.87726 -0.01435
Local -2164.05342 -2964.35901 -5411.32209 -288.98112 -76.34722 296.34893
n-local -274.54585 -272.23575 -272.12660 1.32922 -0.61576 0.74769
augment 132.91485 119.57552 116.51447 -3.41315 -18.75337 1.49623
Kinetic 1371.88112 1363.85929 1358.69170 -10.64442 -24.31748 6.71341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 32.0032309 103.3682057 103.6579503 12.5146683 89.2415389 -2.7454164
in kB 80.1169548 258.7721810 259.4975283 31.3292467 223.4074540 -6.8728811
external PRESSURE = 199.4622213 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.262E+02 0.128E+02 -.127E+03 0.365E+02 -.956E+01 0.135E+03 -.155E+02 -.203E+01 0.132E+02 0.521E-03 0.218E-03 -.276E-03
-.976E+01 0.413E+03 0.212E+03 0.289E+02 -.465E+03 -.245E+03 -.173E+01 0.237E+02 0.146E+02 0.205E-03 0.245E-03 0.101E-03
-.239E+03 -.571E+02 0.379E+02 0.266E+03 0.510E+02 -.522E+02 0.542E+01 0.171E+02 0.149E+02 0.114E-03 0.150E-03 0.117E-03
0.286E+03 -.328E+03 0.146E+03 -.292E+03 0.338E+03 -.149E+03 0.700E+01 -.943E+01 0.355E+01 0.884E-03 -.479E-03 -.304E-04
0.478E+03 -.449E+02 -.155E+03 -.512E+03 0.506E+02 0.171E+03 0.345E+02 -.545E+01 -.201E+02 0.117E-02 0.475E-03 -.357E-04
0.140E+03 -.357E+03 -.367E+03 -.179E+03 0.600E+03 0.616E+03 0.245E+02 -.119E+03 -.119E+03 0.388E-03 0.601E-03 0.882E-03
-.276E+03 -.276E+03 0.250E+03 0.290E+03 0.289E+03 -.260E+03 -.172E+02 -.133E+02 0.851E+01 0.436E-04 -.181E-03 -.790E-04
-.437E+03 0.304E+02 -.238E+03 0.466E+03 -.273E+02 0.253E+03 -.324E+02 -.495E+01 -.135E+02 -.786E-03 0.576E-03 -.221E-03
0.680E+02 0.471E+03 0.636E+03 -.450E+02 -.632E+03 -.893E+03 -.143E+02 0.650E+02 0.117E+03 0.203E-03 0.961E-03 0.563E-03
-.103E+03 0.121E+03 -.357E+03 0.106E+03 -.127E+03 0.388E+03 0.253E+00 0.521E+01 -.328E+02 0.713E-03 0.571E-03 -.452E-03
0.117E+03 0.110E+03 0.770E+01 -.162E+03 -.115E+03 0.113E+02 0.963E+01 -.433E+01 -.608E+01 0.794E-04 0.133E-03 0.598E-04
0.301E+01 -.472E+02 -.259E+02 -.312E+01 0.463E+02 0.250E+02 0.630E-01 -.245E+00 -.693E-01 0.115E-03 -.766E-04 0.107E-04
-----------------------------------------------------------------------------------------------
-.193E+00 0.473E+02 0.203E+02 -.799E-14 -.199E-12 -.380E-12 0.179E+00 -.473E+02 -.203E+02 0.365E-02 0.319E-02 0.640E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.28008 4.09737 4.62620 -5.230201 1.214137 21.236218
4.51905 2.43275 2.11556 17.386719 -28.670903 -18.070451
5.81238 4.43662 2.99726 31.958598 10.985849 0.619695
3.41918 5.79182 2.62371 0.086342 0.472441 0.263563
2.86637 4.28725 5.10197 0.424444 0.259657 -4.752255
4.53271 4.13265 3.15029 -14.768577 124.735951 129.838382
6.75424 5.60353 2.18444 -3.517906 -0.130837 -0.788427
7.09269 4.52793 3.84963 -3.398501 -1.886001 1.363656
4.54167 3.58354 2.54594 8.660547 -95.967398 -140.345140
4.43925 3.76589 6.10893 3.399168 -0.873525 -1.427770
4.00898 2.86156 2.53799 -34.962463 -8.972680 12.973927
4.21730 6.62370 4.70082 -0.038171 -1.166692 -0.911397
-----------------------------------------------------------------------------------
total drift: -0.010451 0.018818 -0.022310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 23.3344415718 eV
energy without entropy= 23.3899109846 energy(sigma->0) = 23.35293138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.824 0.974 0.042 1.839
2 0.890 1.325 0.089 2.304
3 0.871 1.029 0.054 1.954
4 1.481 3.642 0.001 5.124
5 1.498 3.635 0.008 5.141
6 1.533 4.148 0.294 5.975
7 1.501 3.594 0.003 5.098
8 1.500 3.616 0.006 5.122
9 1.481 4.295 0.324 6.100
10 1.496 3.643 0.006 5.145
11 0.284 0.022 0.001 0.308
12 0.082 0.000 0.000 0.082
--------------------------------------------------
tot 13.44 29.92 0.83 44.19
total amount of memory used by VASP MPI-rank0 65904. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 105.929
User time (sec): 99.015
System time (sec): 6.914
Elapsed time (sec): 109.191
Maximum memory used (kb): 682420.
Average memory used (kb): N/A
Minor page faults: 86961
Major page faults: 5
Voluntary context switches: 6231