iterations/neb0_image07_iter215_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 06:31:44
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 0.474 0.229 0.496- 5 1.64 6 1.65
2 0.597 0.461 0.424- 6 1.64 8 1.64
3 0.309 0.349 0.677- 7 1.65 5 1.65
4 0.352 0.549 0.503- 7 1.65 8 1.65
5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.301 0.452- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.291 0.511 0.651- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.434- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.099 0.670- 5 1.48
10 0.222 0.205 0.484- 5 1.49
11 0.660 0.234 0.327- 6 1.49
12 0.715 0.288 0.563- 6 1.49
13 0.148 0.550 0.649- 7 1.49
14 0.367 0.580 0.759- 7 1.49
15 0.343 0.918 0.502- 18 0.75
16 0.469 0.637 0.296- 8 1.48
17 0.559 0.693 0.522- 8 1.49
18 0.314 0.862 0.542- 15 0.75
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)
0.474088430 0.228852480 0.496034500
0.597301990 0.461424470 0.423915570
0.308521680 0.348813380 0.676742710
0.351627370 0.549014670 0.502564450
0.334190040 0.216750770 0.581131020
0.615660830 0.300648060 0.452341610
0.291115850 0.510669610 0.650996110
0.496148640 0.590549860 0.434187790
0.343736350 0.098541930 0.670269050
0.221737740 0.205196630 0.483854980
0.660326540 0.233934290 0.326913130
0.715093830 0.288239860 0.562743240
0.147845990 0.550242150 0.649376220
0.367473690 0.579884180 0.758566780
0.342666840 0.918149840 0.502126460
0.469423010 0.636614180 0.295654830
0.558885730 0.693429010 0.521645410
0.314241370 0.861562460 0.541993910
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)
0.47408843 0.22885248 0.49603450
0.59730199 0.46142447 0.42391557
0.30852168 0.34881338 0.67674271
0.35162737 0.54901467 0.50256445
0.33419004 0.21675077 0.58113102
0.61566083 0.30064806 0.45234161
0.29111585 0.51066961 0.65099611
0.49614864 0.59054986 0.43418779
0.34373635 0.09854193 0.67026905
0.22173774 0.20519663 0.48385498
0.66032654 0.23393429 0.32691313
0.71509383 0.28823986 0.56274324
0.14784599 0.55024215 0.64937622
0.36747369 0.57988418 0.75856678
0.34266684 0.91814984 0.50212646
0.46942301 0.63661418 0.29565483
0.55888573 0.69342901 0.52164541
0.31424137 0.86156246 0.54199391
position of ions in cartesian coordinates (Angst):
4.74088430 2.28852480 4.96034500
5.97301990 4.61424470 4.23915570
3.08521680 3.48813380 6.76742710
3.51627370 5.49014670 5.02564450
3.34190040 2.16750770 5.81131020
6.15660830 3.00648060 4.52341610
2.91115850 5.10669610 6.50996110
4.96148640 5.90549860 4.34187790
3.43736350 0.98541930 6.70269050
2.21737740 2.05196630 4.83854980
6.60326540 2.33934290 3.26913130
7.15093830 2.88239860 5.62743240
1.47845990 5.50242150 6.49376220
3.67473690 5.79884180 7.58566780
3.42666840 9.18149840 5.02126460
4.69423010 6.36614180 2.95654830
5.58885730 6.93429010 5.21645410
3.14241370 8.61562460 5.41993910
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4062 (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) : 0.3709201E+03 (-0.1432130E+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 = 1095.50140376
-Hartree energ DENC = -2887.44758188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13027298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00151675
eigenvalues EBANDS = -269.98726149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.92013462 eV
energy without entropy = 370.92165136 energy(sigma->0) = 370.92064020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672779E+03 (-0.3552287E+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 = 1095.50140376
-Hartree energ DENC = -2887.44758188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13027298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01196716
eigenvalues EBANDS = -637.27866767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64221233 eV
energy without entropy = 3.63024518 energy(sigma->0) = 3.63822328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1002403E+03 (-0.9994352E+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 = 1095.50140376
-Hartree energ DENC = -2887.44758188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13027298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01514069
eigenvalues EBANDS = -737.52212152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.59806798 eV
energy without entropy = -96.61320867 energy(sigma->0) = -96.60311488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4486935E+01 (-0.4474984E+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 = 1095.50140376
-Hartree energ DENC = -2887.44758188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13027298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01861977
eigenvalues EBANDS = -742.01253605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08500344 eV
energy without entropy = -101.10362320 energy(sigma->0) = -101.09121002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8996279E-01 (-0.8990760E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6913356 magnetization
Broyden mixing:
rms(total) = 0.22608E+01 rms(broyden)= 0.22599E+01
rms(prec ) = 0.27631E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -2887.44758188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13027298
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830119
eigenvalues EBANDS = -742.10218027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17496623 eV
energy without entropy = -101.19326742 energy(sigma->0) = -101.18106662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8599975E+01 (-0.3073012E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1224110 magnetization
Broyden mixing:
rms(total) = 0.11838E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -2988.77325532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93441885
PAW double counting = 3145.63711449 -3084.01083264
entropy T*S EENTRO = 0.01904817
eigenvalues EBANDS = -637.51803963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57499112 eV
energy without entropy = -92.59403929 energy(sigma->0) = -92.58134051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8458481E+00 (-0.1742210E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0367835 magnetization
Broyden mixing:
rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00
rms(prec ) = 0.58285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1158 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3014.95388354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08726859
PAW double counting = 4842.08268888 -4780.57341870
entropy T*S EENTRO = 0.01732752
eigenvalues EBANDS = -612.52568071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72914302 eV
energy without entropy = -91.74647054 energy(sigma->0) = -91.73491886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3721833E+00 (-0.5402352E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0571452 magnetization
Broyden mixing:
rms(total) = 0.16181E+00 rms(broyden)= 0.16180E+00
rms(prec ) = 0.22086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1961 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3030.44975034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37507306
PAW double counting = 5604.79823992 -5543.29721369
entropy T*S EENTRO = 0.01543996
eigenvalues EBANDS = -597.93530360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35695974 eV
energy without entropy = -91.37239970 energy(sigma->0) = -91.36210640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8123799E-01 (-0.1297483E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0581042 magnetization
Broyden mixing:
rms(total) = 0.41975E-01 rms(broyden)= 0.41955E-01
rms(prec ) = 0.84588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.4420 1.0922 1.0922 1.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3046.22777032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37711371
PAW double counting = 5903.32762820 -5841.88201097
entropy T*S EENTRO = 0.01499408
eigenvalues EBANDS = -583.02223141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27572176 eV
energy without entropy = -91.29071583 energy(sigma->0) = -91.28071978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8655561E-02 (-0.4022772E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0485274 magnetization
Broyden mixing:
rms(total) = 0.28611E-01 rms(broyden)= 0.28601E-01
rms(prec ) = 0.51964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.4925 2.4925 0.9596 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3055.81914568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74971191
PAW double counting = 5915.87697689 -5854.44277224
entropy T*S EENTRO = 0.01540753
eigenvalues EBANDS = -573.78379957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26706620 eV
energy without entropy = -91.28247373 energy(sigma->0) = -91.27220204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4431495E-02 (-0.1145057E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0551472 magnetization
Broyden mixing:
rms(total) = 0.14370E-01 rms(broyden)= 0.14362E-01
rms(prec ) = 0.29669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
2.7395 2.0333 1.6799 0.9649 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3057.39812587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67048415
PAW double counting = 5835.69814827 -5774.21963587
entropy T*S EENTRO = 0.01565925
eigenvalues EBANDS = -572.17458256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27149769 eV
energy without entropy = -91.28715694 energy(sigma->0) = -91.27671744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2859821E-02 (-0.2340429E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0546218 magnetization
Broyden mixing:
rms(total) = 0.92504E-02 rms(broyden)= 0.92498E-02
rms(prec ) = 0.18634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
3.7304 2.5607 2.0763 1.1507 1.1507 0.9644 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3060.17491933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76905310
PAW double counting = 5857.78228213 -5796.30355713
entropy T*S EENTRO = 0.01552128
eigenvalues EBANDS = -569.49929251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27435751 eV
energy without entropy = -91.28987879 energy(sigma->0) = -91.27953127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3921150E-02 (-0.1703839E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0532472 magnetization
Broyden mixing:
rms(total) = 0.52100E-02 rms(broyden)= 0.52074E-02
rms(prec ) = 0.94862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
3.7751 2.4176 2.1956 0.9386 1.1295 1.1295 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.02355557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78491160
PAW double counting = 5854.01153421 -5792.52924083
entropy T*S EENTRO = 0.01549910
eigenvalues EBANDS = -567.67398213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27827866 eV
energy without entropy = -91.29377776 energy(sigma->0) = -91.28344503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2701410E-02 (-0.6475735E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0540929 magnetization
Broyden mixing:
rms(total) = 0.37992E-02 rms(broyden)= 0.37974E-02
rms(prec ) = 0.65893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
5.1439 2.4645 2.4645 1.1347 1.1347 0.9167 1.2262 1.2262 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.31016608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78158599
PAW double counting = 5855.47983180 -5793.99775683
entropy T*S EENTRO = 0.01576496
eigenvalues EBANDS = -567.38679487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28098007 eV
energy without entropy = -91.29674503 energy(sigma->0) = -91.28623506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1981488E-02 (-0.3972098E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0530207 magnetization
Broyden mixing:
rms(total) = 0.33412E-02 rms(broyden)= 0.33396E-02
rms(prec ) = 0.49062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8811
5.8464 2.7404 2.1523 2.0100 1.1270 1.1270 0.9435 0.9435 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.74224450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79125538
PAW double counting = 5861.46196347 -5799.98383027
entropy T*S EENTRO = 0.01576985
eigenvalues EBANDS = -566.96243044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28296156 eV
energy without entropy = -91.29873141 energy(sigma->0) = -91.28821818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9002698E-03 (-0.1523535E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0529945 magnetization
Broyden mixing:
rms(total) = 0.14026E-02 rms(broyden)= 0.14014E-02
rms(prec ) = 0.24470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9790
6.7506 3.0584 2.5008 1.9076 1.1720 1.1720 0.9442 1.1440 1.0789 1.0202
1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.70333735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78379213
PAW double counting = 5858.79847699 -5797.31928116
entropy T*S EENTRO = 0.01567696
eigenvalues EBANDS = -566.99574435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28386183 eV
energy without entropy = -91.29953879 energy(sigma->0) = -91.28908748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.8060051E-03 (-0.1250189E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0533053 magnetization
Broyden mixing:
rms(total) = 0.15214E-02 rms(broyden)= 0.15207E-02
rms(prec ) = 0.20056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
7.0276 3.3600 2.4955 2.1674 1.4966 0.9736 0.9736 1.1489 1.1489 0.9682
0.9682 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.64908941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78069844
PAW double counting = 5858.39956617 -5796.91911629
entropy T*S EENTRO = 0.01563601
eigenvalues EBANDS = -567.04891771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28466783 eV
energy without entropy = -91.30030385 energy(sigma->0) = -91.28987984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2073675E-03 (-0.1537693E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0533527 magnetization
Broyden mixing:
rms(total) = 0.10023E-02 rms(broyden)= 0.10022E-02
rms(prec ) = 0.12960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
7.2437 3.6147 2.4837 2.4837 1.5332 1.0941 1.0941 1.1629 1.1629 1.1276
1.1276 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.62742882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77861540
PAW double counting = 5856.73477605 -5795.25402917
entropy T*S EENTRO = 0.01567053
eigenvalues EBANDS = -567.06903414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28487520 eV
energy without entropy = -91.30054573 energy(sigma->0) = -91.29009871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1442054E-03 (-0.5054563E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0532369 magnetization
Broyden mixing:
rms(total) = 0.81011E-03 rms(broyden)= 0.80904E-03
rms(prec ) = 0.10446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
7.4169 4.2297 2.4976 2.4976 1.9542 1.1170 1.1170 1.1418 1.1418 1.0768
1.0768 0.9446 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.62020192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77836517
PAW double counting = 5856.79682738 -5795.31620206
entropy T*S EENTRO = 0.01571256
eigenvalues EBANDS = -567.07607550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28501941 eV
energy without entropy = -91.30073197 energy(sigma->0) = -91.29025693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2977667E-04 (-0.6197641E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0532324 magnetization
Broyden mixing:
rms(total) = 0.35144E-03 rms(broyden)= 0.35133E-03
rms(prec ) = 0.45904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.7240 4.4776 2.7729 2.3681 1.9650 1.0860 1.0860 1.1593 1.1593 1.0400
1.0400 0.9368 0.9368 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.62154058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77896383
PAW double counting = 5857.15359521 -5795.67292686
entropy T*S EENTRO = 0.01568027
eigenvalues EBANDS = -567.07537601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28504918 eV
energy without entropy = -91.30072946 energy(sigma->0) = -91.29027594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1611625E-04 (-0.4406088E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0531789 magnetization
Broyden mixing:
rms(total) = 0.13622E-03 rms(broyden)= 0.13590E-03
rms(prec ) = 0.20404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
7.8197 4.7204 2.6957 2.5938 1.8483 1.8483 1.1195 1.1195 1.1264 1.1264
1.0556 1.0556 0.9238 0.9238 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.62849825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77949379
PAW double counting = 5857.26823570 -5795.78774457
entropy T*S EENTRO = 0.01568191
eigenvalues EBANDS = -567.06878883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28506530 eV
energy without entropy = -91.30074721 energy(sigma->0) = -91.29029260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1716264E-04 (-0.2302286E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0531952 magnetization
Broyden mixing:
rms(total) = 0.71741E-04 rms(broyden)= 0.71589E-04
rms(prec ) = 0.99063E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0120
7.9946 4.9943 3.0055 2.6772 2.3622 1.9470 1.0906 1.0906 1.1486 1.1486
1.0151 1.0151 1.0245 1.0245 0.9343 0.9343 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.62324798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77922845
PAW double counting = 5857.19763197 -5795.71721462
entropy T*S EENTRO = 0.01567564
eigenvalues EBANDS = -567.07371087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28508246 eV
energy without entropy = -91.30075810 energy(sigma->0) = -91.29030768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2287421E-05 (-0.8321479E-07)
number of electron 50.0000026 magnetization
augmentation part 2.0531952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.50140376
-Hartree energ DENC = -3062.62328215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77924459
PAW double counting = 5857.21312652 -5795.73271470
entropy T*S EENTRO = 0.01567297
eigenvalues EBANDS = -567.07368693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28508475 eV
energy without entropy = -91.30075772 energy(sigma->0) = -91.29030907
--------------------------------------------------------------------------------------------------------
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 -79.7268 2 -79.7227 3 -79.6824 4 -79.7522 5 -93.1231
6 -93.1776 7 -93.1666 8 -93.1719 9 -39.6589 10 -39.6242
11 -39.6744 12 -39.6462 13 -39.7515 14 -39.7362 15 -40.5805
16 -39.7434 17 -39.7059 18 -40.5693
E-fermi : -5.7156 XC(G=0): -2.5798 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.8099 2.00000
3 -23.7797 2.00000
4 -23.2567 2.00000
5 -14.2252 2.00000
6 -13.0767 2.00000
7 -12.9822 2.00000
8 -11.0388 2.00000
9 -10.3569 2.00000
10 -9.6258 2.00000
11 -9.3653 2.00000
12 -9.3143 2.00000
13 -9.1829 2.00000
14 -9.0251 2.00000
15 -8.7316 2.00000
16 -8.6536 2.00000
17 -8.1067 2.00000
18 -7.6707 2.00000
19 -7.5321 2.00000
20 -7.2306 2.00000
21 -7.0424 2.00000
22 -6.8963 2.00000
23 -6.2787 2.00050
24 -6.1295 2.01267
25 -5.8735 1.97485
26 0.1798 0.00000
27 0.3602 0.00000
28 0.5337 0.00000
29 0.5913 0.00000
30 0.7238 0.00000
31 1.1721 0.00000
32 1.3819 0.00000
33 1.5166 0.00000
34 1.5406 0.00000
35 1.7575 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3386 2.00000
2 -23.8105 2.00000
3 -23.7800 2.00000
4 -23.2573 2.00000
5 -14.2254 2.00000
6 -13.0771 2.00000
7 -12.9825 2.00000
8 -11.0393 2.00000
9 -10.3555 2.00000
10 -9.6271 2.00000
11 -9.3651 2.00000
12 -9.3152 2.00000
13 -9.1854 2.00000
14 -9.0251 2.00000
15 -8.7307 2.00000
16 -8.6547 2.00000
17 -8.1069 2.00000
18 -7.6721 2.00000
19 -7.5335 2.00000
20 -7.2308 2.00000
21 -7.0434 2.00000
22 -6.8970 2.00000
23 -6.2786 2.00051
24 -6.1288 2.01283
25 -5.8790 1.98858
26 0.3008 0.00000
27 0.3348 0.00000
28 0.4985 0.00000
29 0.7149 0.00000
30 0.7922 0.00000
31 0.9425 0.00000
32 1.3022 0.00000
33 1.4799 0.00000
34 1.5156 0.00000
35 1.7397 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3385 2.00000
2 -23.8104 2.00000
3 -23.7802 2.00000
4 -23.2573 2.00000
5 -14.2247 2.00000
6 -13.0790 2.00000
7 -12.9834 2.00000
8 -11.0387 2.00000
9 -10.2831 2.00000
10 -9.7031 2.00000
11 -9.5016 2.00000
12 -9.3327 2.00000
13 -9.1906 2.00000
14 -8.8351 2.00000
15 -8.7301 2.00000
16 -8.6453 2.00000
17 -8.1332 2.00000
18 -7.6707 2.00000
19 -7.5315 2.00000
20 -7.2261 2.00000
21 -7.0559 2.00000
22 -6.9048 2.00000
23 -6.2746 2.00056
24 -6.1293 2.01273
25 -5.8767 1.98298
26 0.2523 0.00000
27 0.2926 0.00000
28 0.5243 0.00000
29 0.5618 0.00000
30 0.9553 0.00000
31 0.9846 0.00000
32 1.3502 0.00000
33 1.5668 0.00000
34 1.6901 0.00000
35 1.8155 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3385 2.00000
2 -23.8105 2.00000
3 -23.7800 2.00000
4 -23.2574 2.00000
5 -14.2254 2.00000
6 -13.0770 2.00000
7 -12.9824 2.00000
8 -11.0394 2.00000
9 -10.3568 2.00000
10 -9.6264 2.00000
11 -9.3658 2.00000
12 -9.3149 2.00000
13 -9.1835 2.00000
14 -9.0259 2.00000
15 -8.7324 2.00000
16 -8.6534 2.00000
17 -8.1075 2.00000
18 -7.6716 2.00000
19 -7.5328 2.00000
20 -7.2314 2.00000
21 -7.0416 2.00000
22 -6.8972 2.00000
23 -6.2809 2.00048
24 -6.1295 2.01267
25 -5.8753 1.97935
26 0.2344 0.00000
27 0.4598 0.00000
28 0.5133 0.00000
29 0.7066 0.00000
30 0.7167 0.00000
31 0.7853 0.00000
32 1.3459 0.00000
33 1.4560 0.00000
34 1.6898 0.00000
35 1.7309 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3385 2.00000
2 -23.8105 2.00000
3 -23.7800 2.00000
4 -23.2573 2.00000
5 -14.2247 2.00000
6 -13.0791 2.00000
7 -12.9834 2.00000
8 -11.0386 2.00000
9 -10.2813 2.00000
10 -9.7033 2.00000
11 -9.5020 2.00000
12 -9.3331 2.00000
13 -9.1925 2.00000
14 -8.8343 2.00000
15 -8.7289 2.00000
16 -8.6459 2.00000
17 -8.1328 2.00000
18 -7.6710 2.00000
19 -7.5319 2.00000
20 -7.2255 2.00000
21 -7.0563 2.00000
22 -6.9045 2.00000
23 -6.2738 2.00057
24 -6.1282 2.01297
25 -5.8814 1.99441
26 0.3064 0.00000
27 0.3487 0.00000
28 0.5006 0.00000
29 0.6378 0.00000
30 0.9399 0.00000
31 1.0433 0.00000
32 1.3971 0.00000
33 1.4212 0.00000
34 1.5158 0.00000
35 1.6408 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3386 2.00000
2 -23.8103 2.00000
3 -23.7801 2.00000
4 -23.2573 2.00000
5 -14.2246 2.00000
6 -13.0790 2.00000
7 -12.9834 2.00000
8 -11.0386 2.00000
9 -10.2828 2.00000
10 -9.7031 2.00000
11 -9.5018 2.00000
12 -9.3326 2.00000
13 -9.1909 2.00000
14 -8.8350 2.00000
15 -8.7302 2.00000
16 -8.6448 2.00000
17 -8.1335 2.00000
18 -7.6707 2.00000
19 -7.5316 2.00000
20 -7.2260 2.00000
21 -7.0547 2.00000
22 -6.9046 2.00000
23 -6.2761 2.00054
24 -6.1285 2.01289
25 -5.8776 1.98528
26 0.2210 0.00000
27 0.3385 0.00000
28 0.5735 0.00000
29 0.6481 0.00000
30 0.9310 0.00000
31 1.1059 0.00000
32 1.2721 0.00000
33 1.4347 0.00000
34 1.4933 0.00000
35 1.7192 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3385 2.00000
2 -23.8104 2.00000
3 -23.7800 2.00000
4 -23.2573 2.00000
5 -14.2254 2.00000
6 -13.0771 2.00000
7 -12.9825 2.00000
8 -11.0393 2.00000
9 -10.3552 2.00000
10 -9.6273 2.00000
11 -9.3652 2.00000
12 -9.3153 2.00000
13 -9.1854 2.00000
14 -9.0255 2.00000
15 -8.7306 2.00000
16 -8.6540 2.00000
17 -8.1074 2.00000
18 -7.6718 2.00000
19 -7.5334 2.00000
20 -7.2307 2.00000
21 -7.0422 2.00000
22 -6.8969 2.00000
23 -6.2801 2.00049
24 -6.1280 2.01302
25 -5.8803 1.99169
26 0.2720 0.00000
27 0.4218 0.00000
28 0.4952 0.00000
29 0.7374 0.00000
30 0.9222 0.00000
31 0.9552 0.00000
32 1.1721 0.00000
33 1.3839 0.00000
34 1.6217 0.00000
35 1.6821 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3381 2.00000
2 -23.8100 2.00000
3 -23.7797 2.00000
4 -23.2569 2.00000
5 -14.2245 2.00000
6 -13.0789 2.00000
7 -12.9831 2.00000
8 -11.0382 2.00000
9 -10.2808 2.00000
10 -9.7030 2.00000
11 -9.5020 2.00000
12 -9.3327 2.00000
13 -9.1925 2.00000
14 -8.8338 2.00000
15 -8.7286 2.00000
16 -8.6450 2.00000
17 -8.1329 2.00000
18 -7.6703 2.00000
19 -7.5315 2.00000
20 -7.2245 2.00000
21 -7.0546 2.00000
22 -6.9038 2.00000
23 -6.2747 2.00056
24 -6.1267 2.01330
25 -5.8820 1.99558
26 0.2479 0.00000
27 0.3857 0.00000
28 0.5437 0.00000
29 0.6511 0.00000
30 1.0819 0.00000
31 1.1926 0.00000
32 1.3682 0.00000
33 1.4357 0.00000
34 1.5094 0.00000
35 1.6826 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
13.688 -16.773 -0.029 -0.021 -0.000 0.036 0.026 0.000
-16.773 20.582 0.037 0.026 0.000 -0.046 -0.033 -0.000
-0.029 0.037 -10.249 0.013 -0.040 12.661 -0.017 0.053
-0.021 0.026 0.013 -10.256 0.061 -0.017 12.670 -0.082
-0.000 0.000 -0.040 0.061 -10.361 0.053 -0.082 12.810
0.036 -0.046 12.661 -0.017 0.053 -15.560 0.023 -0.071
0.026 -0.033 -0.017 12.670 -0.082 0.023 -15.572 0.110
0.000 -0.000 0.053 -0.082 12.810 -0.071 0.110 -15.760
total augmentation occupancy for first ion, spin component: 1
3.016 0.577 0.100 0.070 -0.001 0.040 0.028 -0.000
0.577 0.139 0.094 0.067 0.001 0.018 0.013 -0.000
0.100 0.094 2.250 -0.030 0.077 0.270 -0.018 0.054
0.070 0.067 -0.030 2.288 -0.120 -0.018 0.284 -0.084
-0.001 0.001 0.077 -0.120 2.483 0.054 -0.084 0.425
0.040 0.018 0.270 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.284 -0.084 -0.006 0.041 -0.024
-0.000 -0.000 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 325.03201 1145.79741 -375.33015 -70.78571 -137.25729 -688.61204
Hartree 980.71644 1618.60413 463.30567 -52.59600 -89.15756 -447.56721
E(xc) -204.40563 -203.99395 -204.79851 0.04593 -0.17726 -0.61949
Local -1880.81787 -3325.05107 -678.40642 124.63557 219.31221 1112.64675
n-local 14.70628 14.77553 15.76929 -0.88092 0.85696 1.05616
augment 7.41172 6.95917 7.88796 0.07345 0.11572 0.72677
Kinetic 746.53816 733.13836 760.78533 -0.56188 6.17423 22.23989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2858330 -2.2373681 -3.2537843 -0.0695541 -0.1329942 -0.1291582
in kB -5.2644871 -3.5846604 -5.2131394 -0.1114380 -0.2130802 -0.2069344
external PRESSURE = -4.6874290 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.175E+03 0.596E+02 0.373E+02 -.187E+03 -.681E+02 0.200E+00 0.119E+02 0.846E+01 0.168E-03 -.163E-03 -.186E-03
-.185E+03 -.665E+02 0.101E+03 0.202E+03 0.727E+02 -.109E+03 -.162E+02 -.618E+01 0.757E+01 0.214E-03 0.163E-03 -.201E-03
0.961E+02 0.558E+02 -.208E+03 -.972E+02 -.619E+02 0.231E+03 0.114E+01 0.609E+01 -.231E+02 -.410E-03 0.165E-03 -.205E-03
0.128E+03 -.122E+03 0.831E+02 -.144E+03 0.122E+03 -.986E+02 0.162E+02 0.262E+00 0.155E+02 0.276E-04 0.274E-03 -.132E-03
0.103E+03 0.147E+03 -.176E+02 -.105E+03 -.150E+03 0.177E+02 0.248E+01 0.269E+01 -.679E-01 -.128E-03 -.604E-03 -.292E-03
-.163E+03 0.899E+02 0.382E+02 0.166E+03 -.914E+02 -.384E+02 -.328E+01 0.140E+01 0.177E+00 0.120E-03 0.487E-03 -.158E-03
0.101E+03 -.109E+03 -.127E+03 -.102E+03 0.111E+03 0.128E+03 0.818E+00 -.217E+01 -.171E+01 -.725E-04 0.761E-03 -.127E-03
-.513E+02 -.160E+03 0.775E+02 0.519E+02 0.163E+03 -.782E+02 -.663E+00 -.309E+01 0.668E+00 0.129E-03 -.291E-03 -.621E-05
0.602E+01 0.407E+02 -.316E+02 -.582E+01 -.433E+02 0.335E+02 -.210E+00 0.258E+01 -.193E+01 -.192E-04 -.814E-04 -.484E-05
0.438E+02 0.193E+02 0.280E+02 -.461E+02 -.195E+02 -.301E+02 0.238E+01 0.239E+00 0.205E+01 -.114E-04 -.307E-04 -.553E-05
-.269E+02 0.262E+02 0.411E+02 0.279E+02 -.276E+02 -.438E+02 -.941E+00 0.143E+01 0.269E+01 0.254E-05 0.257E-04 -.511E-05
-.435E+02 0.126E+02 -.288E+02 0.456E+02 -.129E+02 0.311E+02 -.211E+01 0.239E+00 -.234E+01 0.124E-05 0.341E-04 -.213E-04
0.491E+02 -.198E+02 -.115E+02 -.522E+02 0.206E+02 0.115E+02 0.308E+01 -.867E+00 0.523E-01 0.146E-04 0.316E-04 0.197E-04
-.112E+02 -.289E+02 -.460E+02 0.128E+02 0.304E+02 0.483E+02 -.162E+01 -.145E+01 -.230E+01 -.144E-04 0.695E-04 0.211E-04
-.803E+00 -.109E+02 0.146E+02 0.277E+01 0.147E+02 -.174E+02 -.193E+01 -.384E+01 0.270E+01 -.423E-05 -.266E-04 0.384E-04
0.310E+01 -.263E+02 0.487E+02 -.371E+01 0.273E+02 -.516E+02 0.575E+00 -.974E+00 0.301E+01 0.226E-04 -.951E-05 0.153E-04
-.276E+02 -.411E+02 -.177E+02 0.290E+02 0.433E+02 0.195E+02 -.132E+01 -.219E+01 -.188E+01 -.346E-04 -.225E-04 -.246E-04
0.166E+02 0.821E+01 -.115E+02 -.185E+02 -.121E+02 0.142E+02 0.194E+01 0.383E+01 -.272E+01 0.291E-04 0.332E-04 0.300E-05
-----------------------------------------------------------------------------------------------
-.577E+00 -.991E+01 -.679E+01 0.924E-13 -.249E-13 0.835E-13 0.565E+00 0.992E+01 0.681E+01 0.339E-04 0.816E-03 -.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74088 2.28852 4.96035 0.124354 0.098712 -0.008576
5.97302 4.61424 4.23916 -0.126494 -0.030691 0.031711
3.08522 3.48813 6.76743 -0.006044 0.038540 -0.053999
3.51627 5.49015 5.02564 0.108323 0.076286 -0.065096
3.34190 2.16751 5.81131 -0.036913 -0.006067 0.037364
6.15661 3.00648 4.52342 -0.068799 -0.107849 0.031871
2.91116 5.10670 6.50996 -0.014714 -0.008035 0.045006
4.96149 5.90550 4.34188 -0.032117 -0.040737 0.013953
3.43736 0.98542 6.70269 -0.011030 0.061886 0.039181
2.21738 2.05197 4.83855 0.052669 -0.047572 -0.004355
6.60327 2.33934 3.26913 0.022097 0.053620 0.058411
7.15094 2.88240 5.62743 -0.025413 -0.088492 -0.032200
1.47846 5.50242 6.49376 -0.008827 -0.078674 0.050641
3.67474 5.79884 7.58567 -0.016984 0.039968 -0.018944
3.42667 9.18150 5.02126 0.030952 0.003173 -0.073404
4.69423 6.36614 2.95655 -0.029798 0.093897 0.031241
5.58886 6.93429 5.21645 0.082078 0.020345 -0.091822
3.14241 8.61562 5.41994 -0.043341 -0.078310 0.009017
-----------------------------------------------------------------------------------
total drift: -0.012184 0.013282 0.012369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2850847505 eV
energy without entropy= -91.3007577221 energy(sigma->0) = -91.29030907
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.978 0.004 4.215
2 1.236 2.974 0.005 4.215
3 1.240 2.963 0.006 4.209
4 1.239 2.964 0.005 4.209
5 0.673 0.954 0.304 1.932
6 0.671 0.950 0.305 1.926
7 0.675 0.959 0.301 1.936
8 0.674 0.955 0.303 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.716
User time (sec): 160.864
System time (sec): 0.852
Elapsed time (sec): 161.896
Maximum memory used (kb): 887596.
Average memory used (kb): N/A
Minor page faults: 140581
Major page faults: 0
Voluntary context switches: 2922