./iterations/neb0_image01_iter279_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.30 09:31:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 Si 05Jan2001
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 = 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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.461 0.260 0.481- 5 1.64 6 1.64
2 0.552 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.687- 5 1.64 7 1.65
4 0.275 0.628 0.617- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.594 0.340 0.427- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.254 0.511 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.645- 5 1.49
10 0.207 0.256 0.485- 5 1.50
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.493 0.744- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.684 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.677 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.461180350 0.260181980 0.480666710
0.551917700 0.479045170 0.350570040
0.322643910 0.367003240 0.687048780
0.275076950 0.628495080 0.616666010
0.327048060 0.247842010 0.574100120
0.594119390 0.340035360 0.426541730
0.253642850 0.510522290 0.731437130
0.541226480 0.643277420 0.358668380
0.334081120 0.116696240 0.644691290
0.207036190 0.256202710 0.485264140
0.660798210 0.252087410 0.326951400
0.682680350 0.372382580 0.542424720
0.106367160 0.493087250 0.743718750
0.319285940 0.550374720 0.859133400
0.409732940 0.684450230 0.302357900
0.653008170 0.704829290 0.281388200
0.550791910 0.689207830 0.501441760
0.359448230 0.676796810 0.617987440
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
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
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 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46118035 0.26018198 0.48066671
0.55191770 0.47904517 0.35057004
0.32264391 0.36700324 0.68704878
0.27507695 0.62849508 0.61666601
0.32704806 0.24784201 0.57410012
0.59411939 0.34003536 0.42654173
0.25364285 0.51052229 0.73143713
0.54122648 0.64327742 0.35866838
0.33408112 0.11669624 0.64469129
0.20703619 0.25620271 0.48526414
0.66079821 0.25208741 0.32695140
0.68268035 0.37238258 0.54242472
0.10636716 0.49308725 0.74371875
0.31928594 0.55037472 0.85913340
0.40973294 0.68445023 0.30235790
0.65300817 0.70482929 0.28138820
0.55079191 0.68920783 0.50144176
0.35944823 0.67679681 0.61798744
position of ions in cartesian coordinates (Angst):
4.61180350 2.60181980 4.80666710
5.51917700 4.79045170 3.50570040
3.22643910 3.67003240 6.87048780
2.75076950 6.28495080 6.16666010
3.27048060 2.47842010 5.74100120
5.94119390 3.40035360 4.26541730
2.53642850 5.10522290 7.31437130
5.41226480 6.43277420 3.58668380
3.34081120 1.16696240 6.44691290
2.07036190 2.56202710 4.85264140
6.60798210 2.52087410 3.26951400
6.82680350 3.72382580 5.42424720
1.06367160 4.93087250 7.43718750
3.19285940 5.50374720 8.59133400
4.09732940 6.84450230 3.02357900
6.53008170 7.04829290 2.81388200
5.50791910 6.89207830 5.01441760
3.59448230 6.76796810 6.17987440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3622531E+03 (-0.1432487E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2634.82693119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79926217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00953747
eigenvalues EBANDS = -274.67292729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.25314927 eV
energy without entropy = 362.24361180 energy(sigma->0) = 362.24997011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3593075E+03 (-0.3470713E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2634.82693119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79926217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145270
eigenvalues EBANDS = -633.97229448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.94569731 eV
energy without entropy = 2.94424461 energy(sigma->0) = 2.94521308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9856726E+02 (-0.9822510E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2634.82693119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79926217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025825
eigenvalues EBANDS = -732.55835621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62155887 eV
energy without entropy = -95.64181712 energy(sigma->0) = -95.62831162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4565605E+01 (-0.4552980E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2634.82693119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79926217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02968366
eigenvalues EBANDS = -737.13338693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18716418 eV
energy without entropy = -100.21684783 energy(sigma->0) = -100.19705873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8830445E-01 (-0.8826174E-01)
number of electron 50.0000158 magnetization
augmentation part 2.6687146 magnetization
Broyden mixing:
rms(total) = 0.22132E+01 rms(broyden)= 0.22122E+01
rms(prec ) = 0.27238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2634.82693119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79926217
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02923369
eigenvalues EBANDS = -737.22124140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27546863 eV
energy without entropy = -100.30470231 energy(sigma->0) = -100.28521319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8588706E+01 (-0.3098754E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1042036 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2737.68496905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55231019
PAW double counting = 3093.35505177 -3031.75735234
entropy T*S EENTRO = 0.01827312
eigenvalues EBANDS = -631.02461766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68676265 eV
energy without entropy = -91.70503577 energy(sigma->0) = -91.69285369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7954653E+00 (-0.1846146E+00)
number of electron 50.0000132 magnetization
augmentation part 2.0176253 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00
rms(prec ) = 0.58925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.1447 1.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2763.54272023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61524106
PAW double counting = 4695.92045443 -4634.42434710
entropy T*S EENTRO = 0.01722803
eigenvalues EBANDS = -606.33169486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89129735 eV
energy without entropy = -90.90852538 energy(sigma->0) = -90.89704003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3772241E+00 (-0.5507951E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0415119 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00
rms(prec ) = 0.22964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2092 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2778.30899308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83964571
PAW double counting = 5394.31999057 -5332.82151122
entropy T*S EENTRO = 0.01674341
eigenvalues EBANDS = -592.41448995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51407326 eV
energy without entropy = -90.53081667 energy(sigma->0) = -90.51965440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8615657E-01 (-0.1371409E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0442672 magnetization
Broyden mixing:
rms(total) = 0.42707E-01 rms(broyden)= 0.42685E-01
rms(prec ) = 0.84645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
2.3712 1.1048 1.1048 1.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2794.43878969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88347783
PAW double counting = 5704.80877016 -5643.36641816
entropy T*S EENTRO = 0.01630468
eigenvalues EBANDS = -577.18580283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42791669 eV
energy without entropy = -90.44422137 energy(sigma->0) = -90.43335158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.5309422E-02 (-0.4452719E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0334711 magnetization
Broyden mixing:
rms(total) = 0.31264E-01 rms(broyden)= 0.31251E-01
rms(prec ) = 0.53595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.2811 2.2811 0.9073 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2803.00930842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24442866
PAW double counting = 5738.65867624 -5677.22882782
entropy T*S EENTRO = 0.01615645
eigenvalues EBANDS = -568.95827369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42260727 eV
energy without entropy = -90.43876372 energy(sigma->0) = -90.42799275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3707504E-02 (-0.6367647E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0354329 magnetization
Broyden mixing:
rms(total) = 0.14520E-01 rms(broyden)= 0.14518E-01
rms(prec ) = 0.32904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6722 1.9545 1.0897 1.0897 1.2282 1.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2804.10451392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20345917
PAW double counting = 5688.78592607 -5627.32418794
entropy T*S EENTRO = 0.01591653
eigenvalues EBANDS = -567.85745601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42631477 eV
energy without entropy = -90.44223130 energy(sigma->0) = -90.43162028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3493470E-02 (-0.6996236E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0400276 magnetization
Broyden mixing:
rms(total) = 0.12689E-01 rms(broyden)= 0.12678E-01
rms(prec ) = 0.23000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6489 2.5736 0.9525 1.1218 1.1218 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2806.42902231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26922326
PAW double counting = 5684.92179096 -5623.44643573
entropy T*S EENTRO = 0.01560026
eigenvalues EBANDS = -565.61550602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42980824 eV
energy without entropy = -90.44540851 energy(sigma->0) = -90.43500833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2705379E-02 (-0.1373214E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0390475 magnetization
Broyden mixing:
rms(total) = 0.76662E-02 rms(broyden)= 0.76654E-02
rms(prec ) = 0.14669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
3.4073 2.5176 2.0588 0.9304 1.0890 1.0890 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2807.33904826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25710295
PAW double counting = 5666.31463754 -5604.83660232
entropy T*S EENTRO = 0.01564276
eigenvalues EBANDS = -564.69878761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43251362 eV
energy without entropy = -90.44815638 energy(sigma->0) = -90.43772788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3103884E-02 (-0.1570036E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0374436 magnetization
Broyden mixing:
rms(total) = 0.60152E-02 rms(broyden)= 0.60114E-02
rms(prec ) = 0.93921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
4.4489 2.5420 2.3096 1.1393 1.1393 1.0696 0.9080 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2808.76749225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29151168
PAW double counting = 5677.15318907 -5615.67605577
entropy T*S EENTRO = 0.01558906
eigenvalues EBANDS = -563.30690061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43561751 eV
energy without entropy = -90.45120656 energy(sigma->0) = -90.44081386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2110542E-02 (-0.4212295E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0363647 magnetization
Broyden mixing:
rms(total) = 0.44988E-02 rms(broyden)= 0.44974E-02
rms(prec ) = 0.65754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
5.1999 2.6722 2.3347 1.4266 1.0695 1.0695 1.0796 1.0796 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.24815963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30306249
PAW double counting = 5681.08935136 -5619.61541395
entropy T*S EENTRO = 0.01549340
eigenvalues EBANDS = -562.83660304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43772805 eV
energy without entropy = -90.45322145 energy(sigma->0) = -90.44289252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1300937E-02 (-0.7621781E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0382299 magnetization
Broyden mixing:
rms(total) = 0.36469E-02 rms(broyden)= 0.36428E-02
rms(prec ) = 0.50443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8796
6.0006 3.0505 2.6209 1.7871 1.0086 1.0086 1.1327 1.1327 1.0722 0.9878
0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.19027481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29028166
PAW double counting = 5676.13882377 -5614.66077816
entropy T*S EENTRO = 0.01545290
eigenvalues EBANDS = -562.88707566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43902899 eV
energy without entropy = -90.45448189 energy(sigma->0) = -90.44417995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8345561E-03 (-0.1898252E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0382122 magnetization
Broyden mixing:
rms(total) = 0.20921E-02 rms(broyden)= 0.20915E-02
rms(prec ) = 0.26583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
6.4402 3.0645 2.5079 1.9934 0.9874 0.9874 1.1266 1.1266 1.0024 1.0024
0.9367 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.25368369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28962021
PAW double counting = 5677.83819248 -5616.36018317
entropy T*S EENTRO = 0.01549675
eigenvalues EBANDS = -562.82384744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43986354 eV
energy without entropy = -90.45536029 energy(sigma->0) = -90.44502913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1368589E-03 (-0.4080476E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0381957 magnetization
Broyden mixing:
rms(total) = 0.13881E-02 rms(broyden)= 0.13877E-02
rms(prec ) = 0.18348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
6.6017 3.2888 2.5820 2.3036 1.5844 0.9887 0.9887 1.1432 1.1432 1.0772
1.0772 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.20699741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28676627
PAW double counting = 5677.25351560 -5615.77508447
entropy T*S EENTRO = 0.01549425
eigenvalues EBANDS = -562.86823596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44000040 eV
energy without entropy = -90.45549465 energy(sigma->0) = -90.44516515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2523998E-03 (-0.6421211E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0376947 magnetization
Broyden mixing:
rms(total) = 0.59966E-03 rms(broyden)= 0.59851E-03
rms(prec ) = 0.81237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.2508 3.9308 2.6324 2.3141 1.6198 0.9783 0.9783 1.0963 1.0963 1.0716
1.0716 0.9459 0.8512 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.22683358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28829176
PAW double counting = 5679.42803568 -5617.95012246
entropy T*S EENTRO = 0.01549699
eigenvalues EBANDS = -562.84966251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44025280 eV
energy without entropy = -90.45574979 energy(sigma->0) = -90.44541846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2967282E-04 (-0.4538142E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0376817 magnetization
Broyden mixing:
rms(total) = 0.55562E-03 rms(broyden)= 0.55554E-03
rms(prec ) = 0.71462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
7.4059 4.0955 2.6586 2.3857 1.8927 1.0139 1.0139 1.1493 1.1493 1.1649
1.1649 0.9967 0.9967 0.9174 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.21489756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28770140
PAW double counting = 5679.20147937 -5617.72355786
entropy T*S EENTRO = 0.01549477
eigenvalues EBANDS = -562.86104391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44028247 eV
energy without entropy = -90.45577725 energy(sigma->0) = -90.44544740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4326144E-04 (-0.6729789E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0377387 magnetization
Broyden mixing:
rms(total) = 0.26456E-03 rms(broyden)= 0.26437E-03
rms(prec ) = 0.32727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.6914 4.6726 2.7896 2.5737 2.0637 0.9993 0.9993 1.1439 1.1439 1.3042
1.1468 1.1468 0.9451 0.9451 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.20380273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28740839
PAW double counting = 5678.51652122 -5617.03862212
entropy T*S EENTRO = 0.01549292
eigenvalues EBANDS = -562.87186473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44032574 eV
energy without entropy = -90.45581865 energy(sigma->0) = -90.44549004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1426925E-04 (-0.3073313E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0377795 magnetization
Broyden mixing:
rms(total) = 0.19934E-03 rms(broyden)= 0.19925E-03
rms(prec ) = 0.25191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
7.7305 4.7089 2.6856 2.6856 2.1064 1.5386 0.9986 0.9986 1.0781 1.0781
1.0942 1.0942 0.9221 0.9221 0.8464 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.20045766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28729817
PAW double counting = 5678.28267480 -5616.80481684
entropy T*S EENTRO = 0.01549232
eigenvalues EBANDS = -562.87507212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44034000 eV
energy without entropy = -90.45583233 energy(sigma->0) = -90.44550411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2738309E-05 (-0.6640005E-07)
number of electron 50.0000133 magnetization
augmentation part 2.0377795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.21939012
-Hartree energ DENC = -2809.19993076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28724137
PAW double counting = 5678.24207352 -5616.76422127
entropy T*S EENTRO = 0.01549159
eigenvalues EBANDS = -562.87553851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44034274 eV
energy without entropy = -90.45583434 energy(sigma->0) = -90.44550661
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6506 2 -79.7025 3 -79.6423 4 -79.6292 5 -93.0920
6 -93.1114 7 -93.0178 8 -92.8688 9 -39.5978 10 -39.5882
11 -39.6358 12 -39.6297 13 -39.6697 14 -39.6576 15 -39.7616
16 -39.7907 17 -39.9195 18 -43.9055
E-fermi : -5.8028 XC(G=0): -2.6597 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1833 2.00000
2 -23.9903 2.00000
3 -23.6622 2.00000
4 -23.3157 2.00000
5 -14.0791 2.00000
6 -13.3456 2.00000
7 -12.6090 2.00000
8 -11.5576 2.00000
9 -10.5729 2.00000
10 -9.7288 2.00000
11 -9.4395 2.00000
12 -9.2694 2.00000
13 -9.0340 2.00000
14 -8.6013 2.00000
15 -8.4576 2.00000
16 -8.1983 2.00000
17 -7.8864 2.00000
18 -7.7025 2.00000
19 -7.1612 2.00000
20 -6.8220 2.00000
21 -6.6855 2.00000
22 -6.5620 2.00000
23 -6.3744 2.00040
24 -6.2210 2.01179
25 -5.9664 1.98890
26 -0.0381 0.00000
27 0.0415 0.00000
28 0.5471 0.00000
29 0.6667 0.00000
30 0.6947 0.00000
31 1.1031 0.00000
32 1.3822 0.00000
33 1.5169 0.00000
34 1.6019 0.00000
35 1.6601 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9907 2.00000
3 -23.6627 2.00000
4 -23.3162 2.00000
5 -14.0793 2.00000
6 -13.3459 2.00000
7 -12.6095 2.00000
8 -11.5578 2.00000
9 -10.5724 2.00000
10 -9.7288 2.00000
11 -9.4422 2.00000
12 -9.2695 2.00000
13 -9.0337 2.00000
14 -8.6017 2.00000
15 -8.4576 2.00000
16 -8.1981 2.00000
17 -7.8875 2.00000
18 -7.7033 2.00000
19 -7.1635 2.00000
20 -6.8234 2.00000
21 -6.6861 2.00000
22 -6.5632 2.00000
23 -6.3775 2.00037
24 -6.2149 2.01310
25 -5.9721 2.00203
26 0.0394 0.00000
27 0.0792 0.00000
28 0.5691 0.00000
29 0.6830 0.00000
30 0.7631 0.00000
31 0.9404 0.00000
32 1.2472 0.00000
33 1.4384 0.00000
34 1.6583 0.00000
35 1.6740 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9907 2.00000
3 -23.6627 2.00000
4 -23.3161 2.00000
5 -14.0790 2.00000
6 -13.3457 2.00000
7 -12.6105 2.00000
8 -11.5583 2.00000
9 -10.5706 2.00000
10 -9.7292 2.00000
11 -9.4402 2.00000
12 -9.2712 2.00000
13 -9.0337 2.00000
14 -8.6002 2.00000
15 -8.4610 2.00000
16 -8.2001 2.00000
17 -7.8904 2.00000
18 -7.7020 2.00000
19 -7.1605 2.00000
20 -6.8235 2.00000
21 -6.6897 2.00000
22 -6.5623 2.00000
23 -6.3725 2.00043
24 -6.2222 2.01155
25 -5.9603 1.97355
26 -0.0065 0.00000
27 0.0781 0.00000
28 0.5087 0.00000
29 0.6430 0.00000
30 0.9659 0.00000
31 0.9811 0.00000
32 1.0544 0.00000
33 1.4304 0.00000
34 1.5900 0.00000
35 1.6916 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1839 2.00000
2 -23.9907 2.00000
3 -23.6629 2.00000
4 -23.3160 2.00000
5 -14.0794 2.00000
6 -13.3456 2.00000
7 -12.6096 2.00000
8 -11.5584 2.00000
9 -10.5727 2.00000
10 -9.7296 2.00000
11 -9.4408 2.00000
12 -9.2708 2.00000
13 -9.0326 2.00000
14 -8.6005 2.00000
15 -8.4581 2.00000
16 -8.1996 2.00000
17 -7.8877 2.00000
18 -7.7028 2.00000
19 -7.1639 2.00000
20 -6.8194 2.00000
21 -6.6863 2.00000
22 -6.5608 2.00000
23 -6.3799 2.00035
24 -6.2215 2.01169
25 -5.9670 1.99027
26 0.0344 0.00000
27 0.1009 0.00000
28 0.4854 0.00000
29 0.6545 0.00000
30 0.7688 0.00000
31 1.0081 0.00000
32 1.1591 0.00000
33 1.4131 0.00000
34 1.6229 0.00000
35 1.6985 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9907 2.00000
3 -23.6627 2.00000
4 -23.3161 2.00000
5 -14.0789 2.00000
6 -13.3457 2.00000
7 -12.6106 2.00000
8 -11.5581 2.00000
9 -10.5698 2.00000
10 -9.7288 2.00000
11 -9.4425 2.00000
12 -9.2709 2.00000
13 -9.0328 2.00000
14 -8.6001 2.00000
15 -8.4608 2.00000
16 -8.1995 2.00000
17 -7.8907 2.00000
18 -7.7022 2.00000
19 -7.1622 2.00000
20 -6.8240 2.00000
21 -6.6893 2.00000
22 -6.5626 2.00000
23 -6.3748 2.00040
24 -6.2154 2.01298
25 -5.9650 1.98548
26 0.0523 0.00000
27 0.1019 0.00000
28 0.5890 0.00000
29 0.7012 0.00000
30 0.8408 0.00000
31 1.0330 0.00000
32 1.2056 0.00000
33 1.2914 0.00000
34 1.4647 0.00000
35 1.5357 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1839 2.00000
2 -23.9907 2.00000
3 -23.6628 2.00000
4 -23.3160 2.00000
5 -14.0791 2.00000
6 -13.3454 2.00000
7 -12.6107 2.00000
8 -11.5584 2.00000
9 -10.5700 2.00000
10 -9.7295 2.00000
11 -9.4409 2.00000
12 -9.2723 2.00000
13 -9.0318 2.00000
14 -8.5988 2.00000
15 -8.4610 2.00000
16 -8.2010 2.00000
17 -7.8911 2.00000
18 -7.7017 2.00000
19 -7.1625 2.00000
20 -6.8198 2.00000
21 -6.6896 2.00000
22 -6.5603 2.00000
23 -6.3772 2.00038
24 -6.2223 2.01152
25 -5.9600 1.97271
26 0.0438 0.00000
27 0.1286 0.00000
28 0.5331 0.00000
29 0.6745 0.00000
30 0.8002 0.00000
31 0.9951 0.00000
32 1.1353 0.00000
33 1.3201 0.00000
34 1.4492 0.00000
35 1.7502 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1837 2.00000
2 -23.9906 2.00000
3 -23.6628 2.00000
4 -23.3161 2.00000
5 -14.0794 2.00000
6 -13.3456 2.00000
7 -12.6096 2.00000
8 -11.5582 2.00000
9 -10.5719 2.00000
10 -9.7291 2.00000
11 -9.4428 2.00000
12 -9.2705 2.00000
13 -9.0318 2.00000
14 -8.6003 2.00000
15 -8.4577 2.00000
16 -8.1989 2.00000
17 -7.8881 2.00000
18 -7.7031 2.00000
19 -7.1657 2.00000
20 -6.8199 2.00000
21 -6.6859 2.00000
22 -6.5611 2.00000
23 -6.3819 2.00033
24 -6.2148 2.01312
25 -5.9718 2.00126
26 0.0536 0.00000
27 0.1757 0.00000
28 0.6141 0.00000
29 0.6440 0.00000
30 0.7966 0.00000
31 0.9905 0.00000
32 1.1900 0.00000
33 1.2748 0.00000
34 1.4125 0.00000
35 1.5972 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1835 2.00000
2 -23.9903 2.00000
3 -23.6623 2.00000
4 -23.3157 2.00000
5 -14.0789 2.00000
6 -13.3452 2.00000
7 -12.6105 2.00000
8 -11.5579 2.00000
9 -10.5691 2.00000
10 -9.7288 2.00000
11 -9.4428 2.00000
12 -9.2716 2.00000
13 -9.0307 2.00000
14 -8.5984 2.00000
15 -8.4603 2.00000
16 -8.1998 2.00000
17 -7.8910 2.00000
18 -7.7012 2.00000
19 -7.1637 2.00000
20 -6.8198 2.00000
21 -6.6887 2.00000
22 -6.5602 2.00000
23 -6.3786 2.00036
24 -6.2149 2.01309
25 -5.9644 1.98393
26 0.0915 0.00000
27 0.1593 0.00000
28 0.5821 0.00000
29 0.6560 0.00000
30 0.9473 0.00000
31 1.0894 0.00000
32 1.1266 0.00000
33 1.2871 0.00000
34 1.4100 0.00000
35 1.5085 0.00000
--------------------------------------------------------------------------------------------------------
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
13.676 -16.756 -0.033 -0.019 0.001 0.041 0.024 -0.001
-16.756 20.560 0.042 0.025 -0.001 -0.053 -0.031 0.002
-0.033 0.042 -10.235 0.018 -0.041 12.641 -0.025 0.055
-0.019 0.025 0.018 -10.250 0.067 -0.025 12.661 -0.090
0.001 -0.001 -0.041 0.067 -10.333 0.055 -0.090 12.772
0.041 -0.053 12.641 -0.025 0.055 -15.531 0.033 -0.074
0.024 -0.031 -0.025 12.661 -0.090 0.033 -15.558 0.121
-0.001 0.002 0.055 -0.090 12.772 -0.074 0.121 -15.707
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.112 0.066 -0.004 0.045 0.027 -0.002
0.578 0.140 0.106 0.062 -0.003 0.020 0.012 -0.001
0.112 0.106 2.264 -0.037 0.083 0.275 -0.025 0.057
0.066 0.062 -0.037 2.305 -0.135 -0.025 0.297 -0.092
-0.004 -0.003 0.083 -0.135 2.460 0.057 -0.092 0.408
0.045 0.020 0.275 -0.025 0.057 0.038 -0.007 0.016
0.027 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.057 -0.092 0.408 0.016 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.46805 857.14178 11.54364 -18.82878 -96.35713 -592.00333
Hartree 706.52665 1311.59848 791.08434 -37.02458 -56.10024 -425.83311
E(xc) -204.02251 -203.47097 -204.24328 0.12596 -0.09054 -0.31400
Local -1252.55325 -2726.19674 -1395.42264 65.46090 148.42019 1005.78072
n-local 17.00968 16.64431 15.73084 0.40468 -0.30500 -0.16712
augment 6.93037 6.62780 8.11599 -0.65935 0.22788 0.41752
Kinetic 744.44587 726.76982 762.20881 -9.53950 4.12083 12.07049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5981792 -3.3524790 -3.4492467 -0.0606702 -0.0840137 -0.0488434
in kB -5.7649211 -5.3712659 -5.5263049 -0.0972044 -0.1346049 -0.0782557
external PRESSURE = -5.5541640 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.270E+02 0.159E+03 0.574E+02 0.275E+02 -.173E+03 -.653E+02 -.331E+00 0.134E+02 0.792E+01 0.554E-04 -.602E-03 0.248E-03
-.476E+02 -.339E+02 0.143E+03 0.413E+02 0.286E+02 -.160E+03 0.632E+01 0.537E+01 0.170E+02 0.327E-03 0.229E-03 0.559E-04
0.122E+02 0.647E+02 -.149E+03 0.125E+00 -.687E+02 0.163E+03 -.124E+02 0.412E+01 -.138E+02 -.306E-03 -.327E-03 -.128E-04
0.996E+02 -.154E+03 0.412E+02 -.130E+03 0.158E+03 -.636E+02 0.308E+02 -.333E+01 0.226E+02 -.699E-03 0.644E-03 0.348E-04
0.105E+03 0.137E+03 0.907E+00 -.107E+03 -.140E+03 -.123E+01 0.263E+01 0.228E+01 0.258E+00 -.285E-03 -.685E-03 -.747E-04
-.156E+03 0.665E+02 0.164E+02 0.160E+03 -.674E+02 -.159E+02 -.375E+01 0.735E+00 -.428E+00 0.396E-03 -.323E-03 0.195E-03
0.894E+02 -.380E+02 -.139E+03 -.909E+02 0.397E+02 0.141E+03 0.153E+01 -.172E+01 -.257E+01 -.330E-03 0.930E-03 -.952E-04
-.245E+02 -.145E+03 0.400E+02 0.240E+02 0.148E+03 -.402E+02 0.387E+00 -.309E+01 0.229E+00 -.347E-04 0.586E-03 0.465E-04
0.664E+01 0.449E+02 -.218E+02 -.651E+01 -.476E+02 0.233E+02 -.153E+00 0.278E+01 -.149E+01 -.489E-04 -.102E-03 0.197E-04
0.444E+02 0.139E+02 0.266E+02 -.468E+02 -.137E+02 -.284E+02 0.250E+01 -.165E+00 0.187E+01 -.486E-04 -.639E-04 0.658E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.324E+02 -.332E+02 -.143E+01 0.189E+01 0.215E+01 0.529E-04 -.102E-03 -.787E-05
-.420E+02 -.752E+00 -.301E+02 0.439E+02 0.140E+01 0.325E+02 -.185E+01 -.662E+00 -.243E+01 0.769E-04 -.425E-04 0.707E-04
0.487E+02 0.291E+00 -.169E+02 -.518E+02 -.642E+00 0.172E+02 0.316E+01 0.359E+00 -.266E+00 -.458E-04 0.310E-04 0.555E-05
-.887E+01 -.155E+02 -.457E+02 0.102E+02 0.163E+02 0.484E+02 -.138E+01 -.835E+00 -.271E+01 0.446E-06 0.782E-04 0.491E-04
0.278E+02 -.243E+02 0.248E+02 -.306E+02 0.252E+02 -.259E+02 0.280E+01 -.851E+00 0.119E+01 0.364E-04 0.932E-04 0.172E-04
-.299E+02 -.259E+02 0.231E+02 0.322E+02 0.272E+02 -.247E+02 -.234E+01 -.129E+01 0.162E+01 -.281E-04 0.929E-04 -.402E-05
-.164E+02 -.289E+02 -.245E+02 0.167E+02 0.298E+02 0.272E+02 -.262E+00 -.925E+00 -.280E+01 -.258E-04 0.102E-03 0.757E-05
-.686E+02 -.648E+02 -.543E+01 0.756E+02 0.691E+02 0.530E+01 -.706E+01 -.425E+01 0.809E-01 -.400E-03 -.105E-03 0.184E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.139E+02 -.284E+02 -.426E-13 0.142E-12 -.995E-13 0.192E+02 0.139E+02 0.284E+02 -.131E-02 0.434E-03 0.639E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61180 2.60182 4.80667 0.105281 0.056674 -0.047410
5.51918 4.79045 3.50570 0.029105 0.069721 0.000884
3.22644 3.67003 6.87049 -0.085855 0.134776 0.054560
2.75077 6.28495 6.16666 -0.022648 -0.082079 0.139829
3.27048 2.47842 5.74100 -0.020068 -0.098276 -0.067289
5.94119 3.40035 4.26542 -0.085651 -0.123974 0.072764
2.53643 5.10522 7.31437 0.080573 -0.018790 -0.120628
5.41226 6.43277 3.58668 -0.037576 -0.042238 -0.015552
3.34081 1.16696 6.44691 -0.017697 0.078630 -0.013230
2.07036 2.56203 4.85264 0.065086 0.007730 0.069518
6.60798 2.52087 3.26951 -0.011670 0.022009 0.039568
6.82680 3.72383 5.42425 -0.022885 -0.011451 -0.032927
1.06367 4.93087 7.43719 0.053034 0.007300 -0.015708
3.19286 5.50375 8.59133 -0.033070 -0.030784 0.003509
4.09733 6.84450 3.02358 0.022405 0.042763 -0.002709
6.53008 7.04829 2.81388 -0.016923 0.001569 0.016741
5.50792 6.89208 5.01442 0.001651 -0.003546 -0.033512
3.59448 6.76797 6.17987 -0.003092 -0.010035 -0.048407
-----------------------------------------------------------------------------------
total drift: -0.017658 0.011477 0.001208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4403427431 eV
energy without entropy= -90.4558343379 energy(sigma->0) = -90.44550661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.004 4.217
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.940 0.011 4.197
5 0.670 0.954 0.307 1.932
6 0.670 0.955 0.308 1.933
7 0.675 0.956 0.293 1.924
8 0.687 0.975 0.203 1.866
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.044
User time (sec): 161.072
System time (sec): 0.972
Elapsed time (sec): 162.302
Maximum memory used (kb): 894924.
Average memory used (kb): N/A
Minor page faults: 171967
Major page faults: 0
Voluntary context switches: 2861