iterations/neb0_image04_iter186_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 05:10:02
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 0.466 0.253 0.488- 6 1.63 5 1.64
2 0.543 0.499 0.415- 6 1.63 8 1.65
3 0.295 0.350 0.677- 5 1.64 7 1.65
4 0.287 0.590 0.566- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.63
7 0.255 0.507 0.705- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.561 0.662 0.399- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.340 0.106 0.651- 5 1.49
10 0.215 0.219 0.472- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.345 0.554- 6 1.49
13 0.112 0.517 0.742- 7 1.48
14 0.341 0.556 0.816- 7 1.49
15 0.432 0.733 0.420- 8 1.49
16 0.609 0.691 0.260- 8 1.50
17 0.660 0.712 0.500- 8 1.50
18 0.237 0.667 0.537- 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)
0.466113390 0.252603030 0.488396910
0.542696250 0.499016020 0.415042620
0.294731830 0.350369510 0.676515670
0.287279050 0.589801250 0.566137920
0.326360140 0.229758400 0.570531260
0.592358090 0.345985240 0.442990040
0.254777410 0.507494900 0.704947540
0.561263940 0.661964030 0.398827410
0.339560790 0.105511790 0.651085890
0.215151180 0.219235290 0.471547690
0.647968580 0.290621830 0.316645200
0.692333270 0.344901700 0.553724980
0.111572130 0.517240030 0.742154190
0.340719800 0.555600400 0.816106600
0.431805640 0.732875940 0.419667190
0.608953150 0.691430040 0.260120400
0.659811770 0.711602100 0.500004020
0.236629620 0.666506360 0.536612560
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)
0.46611339 0.25260303 0.48839691
0.54269625 0.49901602 0.41504262
0.29473183 0.35036951 0.67651567
0.28727905 0.58980125 0.56613792
0.32636014 0.22975840 0.57053126
0.59235809 0.34598524 0.44299004
0.25477741 0.50749490 0.70494754
0.56126394 0.66196403 0.39882741
0.33956079 0.10551179 0.65108589
0.21515118 0.21923529 0.47154769
0.64796858 0.29062183 0.31664520
0.69233327 0.34490170 0.55372498
0.11157213 0.51724003 0.74215419
0.34071980 0.55560040 0.81610660
0.43180564 0.73287594 0.41966719
0.60895315 0.69143004 0.26012040
0.65981177 0.71160210 0.50000402
0.23662962 0.66650636 0.53661256
position of ions in cartesian coordinates (Angst):
4.66113390 2.52603030 4.88396910
5.42696250 4.99016020 4.15042620
2.94731830 3.50369510 6.76515670
2.87279050 5.89801250 5.66137920
3.26360140 2.29758400 5.70531260
5.92358090 3.45985240 4.42990040
2.54777410 5.07494900 7.04947540
5.61263940 6.61964030 3.98827410
3.39560790 1.05511790 6.51085890
2.15151180 2.19235290 4.71547690
6.47968580 2.90621830 3.16645200
6.92333270 3.44901700 5.53724980
1.11572130 5.17240030 7.42154190
3.40719800 5.55600400 8.16106600
4.31805640 7.32875940 4.19667190
6.08953150 6.91430040 2.60120400
6.59811770 7.11602100 5.00004020
2.36629620 6.66506360 5.36612560
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1343
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3635218E+03 (-0.1435792E+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 = 940.98307309
-Hartree energ DENC = -2734.03529422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92416980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00306547
eigenvalues EBANDS = -276.07808106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.52175109 eV
energy without entropy = 363.51868561 energy(sigma->0) = 363.52072926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3622739E+03 (-0.3493750E+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 = 940.98307309
-Hartree energ DENC = -2734.03529422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92416980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277608
eigenvalues EBANDS = -638.35168787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.24785488 eV
energy without entropy = 1.24507880 energy(sigma->0) = 1.24692952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9750899E+02 (-0.9721609E+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 = 940.98307309
-Hartree energ DENC = -2734.03529422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92416980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02237316
eigenvalues EBANDS = -735.88027704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26113721 eV
energy without entropy = -96.28351037 energy(sigma->0) = -96.26859493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4021078E+01 (-0.4011700E+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 = 940.98307309
-Hartree energ DENC = -2734.03529422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92416980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02832777
eigenvalues EBANDS = -739.90731012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28221568 eV
energy without entropy = -100.31054345 energy(sigma->0) = -100.29165827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7494169E-01 (-0.7491294E-01)
number of electron 49.9999939 magnetization
augmentation part 2.6876716 magnetization
Broyden mixing:
rms(total) = 0.22370E+01 rms(broyden)= 0.22360E+01
rms(prec ) = 0.27507E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2734.03529422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92416980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02799064
eigenvalues EBANDS = -739.98191468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35715737 eV
energy without entropy = -100.38514801 energy(sigma->0) = -100.36648758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8717054E+01 (-0.3113331E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1240058 magnetization
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2838.43062199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67466868
PAW double counting = 3119.33735972 -3057.77843231
entropy T*S EENTRO = 0.02651156
eigenvalues EBANDS = -632.08781291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64010295 eV
energy without entropy = -91.66661452 energy(sigma->0) = -91.64894014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8646967E+00 (-0.1789768E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0392669 magnetization
Broyden mixing:
rms(total) = 0.48272E+00 rms(broyden)= 0.48265E+00
rms(prec ) = 0.59293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.1325 1.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2865.67952167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79484544
PAW double counting = 4751.64087355 -4690.20856908
entropy T*S EENTRO = 0.02613457
eigenvalues EBANDS = -605.96739339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77540629 eV
energy without entropy = -90.80154087 energy(sigma->0) = -90.78411782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4100717E+00 (-0.5647557E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0598364 magnetization
Broyden mixing:
rms(total) = 0.16362E+00 rms(broyden)= 0.16360E+00
rms(prec ) = 0.23032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
2.1838 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2881.98002082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08725184
PAW double counting = 5494.17970931 -5432.76277313
entropy T*S EENTRO = 0.02563751
eigenvalues EBANDS = -590.53336364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36533463 eV
energy without entropy = -90.39097215 energy(sigma->0) = -90.37388047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9530075E-01 (-0.1286720E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0636929 magnetization
Broyden mixing:
rms(total) = 0.45215E-01 rms(broyden)= 0.45179E-01
rms(prec ) = 0.93934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
2.3060 1.0896 1.1555 1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2898.13491720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08627639
PAW double counting = 5789.23654785 -5727.87118279
entropy T*S EENTRO = 0.02666478
eigenvalues EBANDS = -575.23164720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27003388 eV
energy without entropy = -90.29669866 energy(sigma->0) = -90.27892214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8636593E-02 (-0.3330498E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0558049 magnetization
Broyden mixing:
rms(total) = 0.31645E-01 rms(broyden)= 0.31634E-01
rms(prec ) = 0.64143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.1992 1.9247 1.0838 1.0838 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2904.84403707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36885054
PAW double counting = 5819.70500667 -5758.35128072
entropy T*S EENTRO = 0.02570335
eigenvalues EBANDS = -568.78386435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26139729 eV
energy without entropy = -90.28710064 energy(sigma->0) = -90.26996507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2285467E-02 (-0.6977280E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0554417 magnetization
Broyden mixing:
rms(total) = 0.15705E-01 rms(broyden)= 0.15699E-01
rms(prec ) = 0.39873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
2.4898 2.4340 0.9225 0.9225 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2908.49155975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44198214
PAW double counting = 5791.82977635 -5730.45251366
entropy T*S EENTRO = 0.02557983
eigenvalues EBANDS = -565.23517194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26368275 eV
energy without entropy = -90.28926258 energy(sigma->0) = -90.27220936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3427021E-02 (-0.2579838E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0566594 magnetization
Broyden mixing:
rms(total) = 0.10594E-01 rms(broyden)= 0.10581E-01
rms(prec ) = 0.24669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.6721 2.6721 1.1831 1.1831 1.0181 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2911.42766025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50606443
PAW double counting = 5773.54916148 -5712.15521073
entropy T*S EENTRO = 0.02615251
eigenvalues EBANDS = -562.38384151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26710977 eV
energy without entropy = -90.29326228 energy(sigma->0) = -90.27582728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4179162E-02 (-0.1601707E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0583047 magnetization
Broyden mixing:
rms(total) = 0.95180E-02 rms(broyden)= 0.95150E-02
rms(prec ) = 0.17105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
3.5444 2.3337 2.3337 1.1474 1.1474 0.9621 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2912.73390664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50116260
PAW double counting = 5758.04444521 -5696.63825294
entropy T*S EENTRO = 0.02578293
eigenvalues EBANDS = -561.08874439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27128894 eV
energy without entropy = -90.29707186 energy(sigma->0) = -90.27988325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4160352E-02 (-0.1992340E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0558578 magnetization
Broyden mixing:
rms(total) = 0.53254E-02 rms(broyden)= 0.53209E-02
rms(prec ) = 0.90378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
4.4482 2.5758 2.2198 1.1212 1.1212 0.8519 0.8519 0.8958 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.60379679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55534068
PAW double counting = 5774.25697464 -5712.85612971
entropy T*S EENTRO = 0.02592561
eigenvalues EBANDS = -559.27198801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27544929 eV
energy without entropy = -90.30137489 energy(sigma->0) = -90.28409116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1253059E-02 (-0.2472513E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0560658 magnetization
Broyden mixing:
rms(total) = 0.37625E-02 rms(broyden)= 0.37622E-02
rms(prec ) = 0.64913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.7982 2.4996 2.4996 1.1740 1.1740 1.1021 1.1021 0.9405 0.8297 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.54685501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53680605
PAW double counting = 5766.13925590 -5704.73551090
entropy T*S EENTRO = 0.02591432
eigenvalues EBANDS = -559.31453698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27670235 eV
energy without entropy = -90.30261666 energy(sigma->0) = -90.28534045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.2399432E-02 (-0.6684533E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0570324 magnetization
Broyden mixing:
rms(total) = 0.31399E-02 rms(broyden)= 0.31372E-02
rms(prec ) = 0.47019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
5.8066 2.7498 2.2606 1.7546 1.0930 1.0930 0.9361 0.9812 0.9812 0.8282
0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.66778610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53165985
PAW double counting = 5764.48991590 -5703.08525164
entropy T*S EENTRO = 0.02590470
eigenvalues EBANDS = -559.19176878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27910178 eV
energy without entropy = -90.30500648 energy(sigma->0) = -90.28773668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6170299E-03 (-0.8320256E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0568784 magnetization
Broyden mixing:
rms(total) = 0.23784E-02 rms(broyden)= 0.23782E-02
rms(prec ) = 0.34104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
6.1609 2.9666 2.2403 2.2403 1.1494 1.1494 0.9764 0.9277 0.8362 0.8362
0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.64679873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52681078
PAW double counting = 5763.10482194 -5701.70051009
entropy T*S EENTRO = 0.02588326
eigenvalues EBANDS = -559.20815026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27971881 eV
energy without entropy = -90.30560207 energy(sigma->0) = -90.28834656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.6130307E-03 (-0.1475127E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0567966 magnetization
Broyden mixing:
rms(total) = 0.82361E-03 rms(broyden)= 0.82124E-03
rms(prec ) = 0.13316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
6.9481 3.6134 2.5934 2.0285 1.4991 1.0151 1.0151 1.1258 1.1258 0.9311
0.9311 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.65264816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52449865
PAW double counting = 5763.81931684 -5702.41458395
entropy T*S EENTRO = 0.02590214
eigenvalues EBANDS = -559.20104166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28033184 eV
energy without entropy = -90.30623398 energy(sigma->0) = -90.28896589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2706759E-03 (-0.3564347E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0565686 magnetization
Broyden mixing:
rms(total) = 0.85787E-03 rms(broyden)= 0.85735E-03
rms(prec ) = 0.11469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.2541 4.0238 2.5292 2.4544 1.6667 1.0087 1.0087 1.1277 1.1277 0.8363
0.8363 1.0439 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.68195846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52695501
PAW double counting = 5765.74215259 -5704.33795189
entropy T*S EENTRO = 0.02589539
eigenvalues EBANDS = -559.17391944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28060252 eV
energy without entropy = -90.30649791 energy(sigma->0) = -90.28923431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1222596E-03 (-0.1111114E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0565486 magnetization
Broyden mixing:
rms(total) = 0.51446E-03 rms(broyden)= 0.51444E-03
rms(prec ) = 0.68664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9322
7.4304 4.3471 2.5429 2.5429 1.5876 1.5876 1.0508 1.0508 1.1502 1.1502
0.8370 0.8370 1.0430 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.65162838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52531418
PAW double counting = 5764.98910452 -5703.58456782
entropy T*S EENTRO = 0.02589325
eigenvalues EBANDS = -559.20306481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28072477 eV
energy without entropy = -90.30661802 energy(sigma->0) = -90.28935586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.4733510E-04 (-0.1819383E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0566270 magnetization
Broyden mixing:
rms(total) = 0.42243E-03 rms(broyden)= 0.42169E-03
rms(prec ) = 0.55037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
7.5102 4.6282 2.5908 2.5908 2.1447 1.0599 1.0599 1.4335 1.1701 1.1701
0.8366 0.8366 1.2369 1.1352 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.64096125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52494315
PAW double counting = 5764.46382825 -5703.05914930
entropy T*S EENTRO = 0.02589256
eigenvalues EBANDS = -559.21354980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28077211 eV
energy without entropy = -90.30666467 energy(sigma->0) = -90.28940296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1573794E-04 (-0.2819570E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0566165 magnetization
Broyden mixing:
rms(total) = 0.25821E-03 rms(broyden)= 0.25818E-03
rms(prec ) = 0.32700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9363
7.7342 4.8826 2.9435 2.5586 2.1357 1.0776 1.0776 1.2898 1.2898 1.2289
1.1349 1.1349 0.8366 0.8366 0.9273 0.9273 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.65221463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52561911
PAW double counting = 5764.46446087 -5703.05998470
entropy T*S EENTRO = 0.02589394
eigenvalues EBANDS = -559.20278673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28078785 eV
energy without entropy = -90.30668179 energy(sigma->0) = -90.28941916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2137152E-05 (-0.1531934E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0566165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.98307309
-Hartree energ DENC = -2914.65327673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52569886
PAW double counting = 5764.52516410 -5703.12070159
entropy T*S EENTRO = 0.02589446
eigenvalues EBANDS = -559.20179338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28078998 eV
energy without entropy = -90.30668445 energy(sigma->0) = -90.28942147
--------------------------------------------------------------------------------------------------------
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 -79.6743 2 -79.5592 3 -79.5445 4 -79.5731 5 -93.0467
6 -93.0585 7 -92.9051 8 -92.6409 9 -39.5885 10 -39.5742
11 -39.6223 12 -39.6018 13 -39.5207 14 -39.4000 15 -39.5591
16 -39.5421 17 -39.5783 18 -44.0386
E-fermi : -5.6860 XC(G=0): -2.6555 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9458 2.00000
3 -23.5536 2.00000
4 -23.2639 2.00000
5 -14.0950 2.00000
6 -13.4064 2.00000
7 -12.5819 2.00000
8 -11.5232 2.00000
9 -10.4140 2.00000
10 -9.8494 2.00000
11 -9.3277 2.00000
12 -9.2808 2.00000
13 -8.7956 2.00000
14 -8.7119 2.00000
15 -8.3563 2.00000
16 -8.0596 2.00000
17 -7.8050 2.00000
18 -7.2461 2.00000
19 -7.1860 2.00000
20 -7.0641 2.00000
21 -6.7032 2.00000
22 -6.3419 2.00004
23 -6.1653 2.00363
24 -5.8914 2.05544
25 -5.8313 1.93772
26 -0.0610 0.00000
27 0.2031 0.00000
28 0.5142 0.00000
29 0.6669 0.00000
30 0.9556 0.00000
31 1.1825 0.00000
32 1.4006 0.00000
33 1.5266 0.00000
34 1.5941 0.00000
35 1.7940 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1895 2.00000
2 -23.9463 2.00000
3 -23.5540 2.00000
4 -23.2645 2.00000
5 -14.0952 2.00000
6 -13.4067 2.00000
7 -12.5823 2.00000
8 -11.5241 2.00000
9 -10.4128 2.00000
10 -9.8502 2.00000
11 -9.3310 2.00000
12 -9.2806 2.00000
13 -8.7952 2.00000
14 -8.7112 2.00000
15 -8.3567 2.00000
16 -8.0609 2.00000
17 -7.8057 2.00000
18 -7.2460 2.00000
19 -7.1865 2.00000
20 -7.0661 2.00000
21 -6.7040 2.00000
22 -6.3440 2.00003
23 -6.1664 2.00354
24 -5.8871 2.05143
25 -5.8375 1.95672
26 0.1290 0.00000
27 0.2622 0.00000
28 0.4938 0.00000
29 0.5822 0.00000
30 0.8960 0.00000
31 1.0273 0.00000
32 1.3323 0.00000
33 1.4159 0.00000
34 1.6093 0.00000
35 1.7206 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9462 2.00000
3 -23.5541 2.00000
4 -23.2646 2.00000
5 -14.0947 2.00000
6 -13.4067 2.00000
7 -12.5838 2.00000
8 -11.5240 2.00000
9 -10.4092 2.00000
10 -9.8521 2.00000
11 -9.3310 2.00000
12 -9.2843 2.00000
13 -8.7955 2.00000
14 -8.7061 2.00000
15 -8.3580 2.00000
16 -8.0618 2.00000
17 -7.8092 2.00000
18 -7.2445 2.00000
19 -7.1863 2.00000
20 -7.0659 2.00000
21 -6.7032 2.00000
22 -6.3377 2.00004
23 -6.1705 2.00325
24 -5.8926 2.05648
25 -5.8282 1.92726
26 0.0049 0.00000
27 0.2718 0.00000
28 0.4952 0.00000
29 0.6946 0.00000
30 0.9085 0.00000
31 1.0550 0.00000
32 1.1612 0.00000
33 1.5631 0.00000
34 1.7006 0.00000
35 1.7798 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1895 2.00000
2 -23.9462 2.00000
3 -23.5540 2.00000
4 -23.2645 2.00000
5 -14.0953 2.00000
6 -13.4066 2.00000
7 -12.5823 2.00000
8 -11.5239 2.00000
9 -10.4140 2.00000
10 -9.8499 2.00000
11 -9.3280 2.00000
12 -9.2816 2.00000
13 -8.7957 2.00000
14 -8.7123 2.00000
15 -8.3564 2.00000
16 -8.0613 2.00000
17 -7.8053 2.00000
18 -7.2463 2.00000
19 -7.1869 2.00000
20 -7.0652 2.00000
21 -6.7040 2.00000
22 -6.3421 2.00004
23 -6.1664 2.00355
24 -5.8915 2.05553
25 -5.8329 1.94284
26 -0.0024 0.00000
27 0.2257 0.00000
28 0.5710 0.00000
29 0.7073 0.00000
30 0.7397 0.00000
31 1.2554 0.00000
32 1.3366 0.00000
33 1.4600 0.00000
34 1.5960 0.00000
35 1.6900 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9462 2.00000
3 -23.5540 2.00000
4 -23.2646 2.00000
5 -14.0947 2.00000
6 -13.4067 2.00000
7 -12.5838 2.00000
8 -11.5241 2.00000
9 -10.4075 2.00000
10 -9.8526 2.00000
11 -9.3337 2.00000
12 -9.2837 2.00000
13 -8.7946 2.00000
14 -8.7047 2.00000
15 -8.3580 2.00000
16 -8.0624 2.00000
17 -7.8094 2.00000
18 -7.2438 2.00000
19 -7.1862 2.00000
20 -7.0671 2.00000
21 -6.7033 2.00000
22 -6.3393 2.00004
23 -6.1708 2.00323
24 -5.8877 2.05196
25 -5.8332 1.94379
26 0.1889 0.00000
27 0.3236 0.00000
28 0.5230 0.00000
29 0.5997 0.00000
30 0.8294 0.00000
31 1.0456 0.00000
32 1.2026 0.00000
33 1.3931 0.00000
34 1.4500 0.00000
35 1.6944 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9462 2.00000
3 -23.5539 2.00000
4 -23.2646 2.00000
5 -14.0948 2.00000
6 -13.4066 2.00000
7 -12.5838 2.00000
8 -11.5239 2.00000
9 -10.4088 2.00000
10 -9.8523 2.00000
11 -9.3309 2.00000
12 -9.2847 2.00000
13 -8.7951 2.00000
14 -8.7060 2.00000
15 -8.3576 2.00000
16 -8.0629 2.00000
17 -7.8091 2.00000
18 -7.2440 2.00000
19 -7.1861 2.00000
20 -7.0660 2.00000
21 -6.7030 2.00000
22 -6.3374 2.00004
23 -6.1711 2.00321
24 -5.8921 2.05605
25 -5.8292 1.93072
26 0.0265 0.00000
27 0.3077 0.00000
28 0.5495 0.00000
29 0.7025 0.00000
30 0.8889 0.00000
31 0.9920 0.00000
32 1.3108 0.00000
33 1.4621 0.00000
34 1.5318 0.00000
35 1.6304 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1895 2.00000
2 -23.9463 2.00000
3 -23.5538 2.00000
4 -23.2646 2.00000
5 -14.0952 2.00000
6 -13.4067 2.00000
7 -12.5824 2.00000
8 -11.5241 2.00000
9 -10.4123 2.00000
10 -9.8505 2.00000
11 -9.3309 2.00000
12 -9.2810 2.00000
13 -8.7948 2.00000
14 -8.7109 2.00000
15 -8.3564 2.00000
16 -8.0619 2.00000
17 -7.8055 2.00000
18 -7.2452 2.00000
19 -7.1867 2.00000
20 -7.0664 2.00000
21 -6.7038 2.00000
22 -6.3436 2.00003
23 -6.1667 2.00352
24 -5.8863 2.05064
25 -5.8385 1.95964
26 0.1233 0.00000
27 0.2997 0.00000
28 0.5619 0.00000
29 0.7010 0.00000
30 0.9072 0.00000
31 0.9864 0.00000
32 1.2407 0.00000
33 1.3677 0.00000
34 1.5166 0.00000
35 1.6332 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9459 2.00000
3 -23.5536 2.00000
4 -23.2642 2.00000
5 -14.0946 2.00000
6 -13.4064 2.00000
7 -12.5835 2.00000
8 -11.5237 2.00000
9 -10.4070 2.00000
10 -9.8526 2.00000
11 -9.3333 2.00000
12 -9.2837 2.00000
13 -8.7939 2.00000
14 -8.7043 2.00000
15 -8.3572 2.00000
16 -8.0631 2.00000
17 -7.8089 2.00000
18 -7.2426 2.00000
19 -7.1853 2.00000
20 -7.0667 2.00000
21 -6.7024 2.00000
22 -6.3383 2.00004
23 -6.1710 2.00322
24 -5.8866 2.05086
25 -5.8338 1.94546
26 0.1750 0.00000
27 0.3531 0.00000
28 0.5805 0.00000
29 0.6277 0.00000
30 0.8993 0.00000
31 1.1037 0.00000
32 1.1905 0.00000
33 1.3419 0.00000
34 1.4833 0.00000
35 1.6196 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
13.679 -16.760 -0.034 -0.018 0.006 0.043 0.022 -0.008
-16.760 20.566 0.044 0.022 -0.008 -0.055 -0.028 0.010
-0.034 0.044 -10.249 0.020 -0.051 12.660 -0.027 0.068
-0.018 0.022 0.020 -10.245 0.060 -0.027 12.654 -0.080
0.006 -0.008 -0.051 0.060 -10.338 0.068 -0.080 12.778
0.043 -0.055 12.660 -0.027 0.068 -15.557 0.037 -0.092
0.022 -0.028 -0.027 12.654 -0.080 0.037 -15.548 0.108
-0.008 0.010 0.068 -0.080 12.778 -0.092 0.108 -15.716
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.120 0.061 -0.021 0.048 0.025 -0.008
0.581 0.141 0.111 0.057 -0.020 0.022 0.011 -0.004
0.120 0.111 2.287 -0.043 0.106 0.290 -0.028 0.070
0.061 0.057 -0.043 2.287 -0.120 -0.028 0.284 -0.082
-0.021 -0.020 0.106 -0.120 2.469 0.070 -0.082 0.410
0.048 0.022 0.290 -0.028 0.070 0.041 -0.008 0.020
0.025 0.011 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.070 -0.082 0.410 0.020 -0.023 0.077
------------------------ 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 152.49968 1062.60969 -274.12840 -35.96900 -152.68754 -624.30712
Hartree 903.48162 1463.24157 547.92747 -16.67939 -90.43488 -454.87240
E(xc) -204.42388 -203.47959 -204.56931 -0.09911 -0.21380 -0.34449
Local -1643.37229 -3070.51653 -866.84286 43.52880 232.96877 1068.93180
n-local 15.59152 15.37546 16.77130 -0.59262 -0.12858 0.38456
augment 7.90352 6.25496 8.02873 0.68449 0.54045 0.25913
Kinetic 758.57898 715.96425 762.35667 9.40191 9.69340 9.40191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2077845 -3.0171403 -2.9233400 0.2750825 -0.2621718 -0.5466190
in kB -3.5372623 -4.8339938 -4.6837092 0.4407309 -0.4200457 -0.8757806
external PRESSURE = -4.3516551 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
-----------------------------------------------------------------------------------------------
-.481E+02 0.171E+03 0.628E+02 0.506E+02 -.185E+03 -.700E+02 -.252E+01 0.140E+02 0.714E+01 0.348E-03 -.915E-03 -.266E-03
-.526E+02 -.556E+02 0.925E+02 0.387E+02 0.541E+02 -.950E+02 0.140E+02 0.159E+01 0.241E+01 0.167E-03 0.112E-03 0.972E-04
0.696E+02 0.816E+02 -.163E+03 -.680E+02 -.884E+02 0.179E+03 -.168E+01 0.693E+01 -.155E+02 -.311E-03 -.198E-03 0.284E-03
0.547E+02 -.127E+03 0.494E+02 -.264E+02 0.111E+03 -.647E+02 -.283E+02 0.163E+02 0.153E+02 0.115E-03 0.775E-04 0.302E-03
0.922E+02 0.152E+03 0.406E+01 -.946E+02 -.154E+03 -.414E+01 0.227E+01 0.264E+01 0.139E+00 0.173E-03 -.126E-03 -.172E-04
-.162E+03 0.664E+02 0.410E+02 0.166E+03 -.671E+02 -.413E+02 -.352E+01 0.854E+00 0.261E+00 -.644E-04 -.479E-03 0.678E-04
0.827E+02 -.691E+02 -.153E+03 -.843E+02 0.714E+02 0.155E+03 0.162E+01 -.253E+01 -.237E+01 -.474E-04 -.236E-03 0.155E-03
-.527E+02 -.145E+03 0.480E+02 0.533E+02 0.149E+03 -.485E+02 -.621E+00 -.383E+01 0.538E+00 -.271E-04 0.339E-03 0.275E-05
0.396E+01 0.445E+02 -.252E+02 -.365E+01 -.472E+02 0.269E+02 -.284E+00 0.264E+01 -.174E+01 -.110E-04 -.725E-04 -.112E-04
0.412E+02 0.196E+02 0.301E+02 -.435E+02 -.198E+02 -.321E+02 0.233E+01 0.213E+00 0.208E+01 -.213E-04 -.584E-04 -.101E-04
-.289E+02 0.222E+02 0.409E+02 0.301E+02 -.234E+02 -.436E+02 -.118E+01 0.117E+01 0.271E+01 0.303E-04 -.111E-03 0.550E-05
-.437E+02 0.783E+01 -.280E+02 0.459E+02 -.784E+01 0.303E+02 -.209E+01 0.312E-01 -.234E+01 0.388E-04 -.635E-04 -.153E-04
0.459E+02 -.884E+01 -.238E+02 -.491E+02 0.903E+01 0.246E+02 0.307E+01 -.192E+00 -.817E+00 -.174E-04 -.206E-04 0.191E-04
-.152E+02 -.206E+02 -.457E+02 0.171E+02 0.217E+02 0.481E+02 -.185E+01 -.103E+01 -.239E+01 -.132E-04 0.212E-04 0.139E-04
0.176E+02 -.361E+02 0.105E+02 -.202E+02 0.375E+02 -.101E+02 0.269E+01 -.145E+01 -.470E+00 0.523E-04 0.104E-03 0.911E-05
-.169E+02 -.195E+02 0.388E+02 0.179E+02 0.201E+02 -.416E+02 -.955E+00 -.607E+00 0.285E+01 -.315E-05 0.919E-04 0.237E-04
-.316E+02 -.257E+02 -.196E+02 0.336E+02 0.267E+02 0.216E+02 -.200E+01 -.102E+01 -.208E+01 -.729E-04 0.559E-04 -.506E-04
0.591E+02 -.856E+02 0.320E+02 -.635E+02 0.924E+02 -.347E+02 0.427E+01 -.672E+01 0.280E+01 -.479E-04 0.159E-03 -.584E-05
-----------------------------------------------------------------------------------------------
0.148E+02 -.289E+02 -.853E+01 -.639E-13 0.568E-13 0.107E-12 -.147E+02 0.289E+02 0.853E+01 0.289E-03 -.132E-02 0.604E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66113 2.52603 4.88397 -0.031080 -0.071478 -0.033158
5.42696 4.99016 4.15043 0.043425 0.093136 -0.046127
2.94732 3.50370 6.76516 -0.003505 0.148755 0.079348
2.87279 5.89801 5.66138 0.024759 -0.016414 -0.053756
3.26360 2.29758 5.70531 -0.129116 -0.007228 0.060006
5.92358 3.45985 4.42990 0.020457 0.149995 0.002739
2.54777 5.07495 7.04948 0.063457 -0.200335 0.066253
5.61264 6.61964 3.98827 -0.021229 -0.003619 -0.000829
3.39561 1.05512 6.51086 0.019950 -0.041014 -0.038550
2.15151 2.19235 4.71548 0.038884 -0.003732 0.001286
6.47969 2.90622 3.16645 0.007318 -0.062418 0.019601
6.92333 3.44902 5.53725 0.040358 0.021063 -0.035495
1.11572 5.17240 7.42154 -0.158568 0.004516 -0.006843
3.40720 5.55600 8.16107 0.047342 -0.012344 0.018297
4.31806 7.32876 4.19667 0.101261 -0.027429 -0.091601
6.08953 6.91430 2.60120 0.065094 -0.009178 0.062084
6.59812 7.11602 5.00004 0.001283 -0.012451 -0.074663
2.36630 6.66506 5.36613 -0.130089 0.050174 0.071410
-----------------------------------------------------------------------------------
total drift: 0.013371 -0.001178 0.009153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2807899849 eV
energy without entropy= -90.3066844486 energy(sigma->0) = -90.28942147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.221
2 1.231 2.981 0.004 4.217
3 1.234 2.979 0.005 4.218
4 1.242 2.962 0.010 4.213
5 0.670 0.957 0.313 1.940
6 0.669 0.960 0.315 1.944
7 0.673 0.964 0.304 1.941
8 0.685 0.973 0.203 1.861
9 0.152 0.001 0.000 0.153
10 0.152 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 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.410
User time (sec): 161.258
System time (sec): 1.152
Elapsed time (sec): 162.651
Maximum memory used (kb): 888284.
Average memory used (kb): N/A
Minor page faults: 152143
Major page faults: 0
Voluntary context switches: 3790