./iterations/neb0_image04_iter254_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 08:21:42
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 0.467 0.263 0.492- 6 1.64 5 1.64
2 0.557 0.505 0.428- 6 1.63 8 1.65
3 0.283 0.347 0.674- 5 1.63 7 1.64
4 0.235 0.579 0.552- 18 0.97 7 1.67
5 0.325 0.230 0.568- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.599 0.349 0.448- 11 1.50 12 1.50 2 1.63 1 1.64
7 0.241 0.503 0.700- 13 1.48 14 1.49 3 1.64 4 1.67
8 0.582 0.666 0.400- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.105 0.647- 5 1.49
10 0.218 0.214 0.466- 5 1.49
11 0.648 0.292 0.318- 6 1.50
12 0.701 0.339 0.557- 6 1.50
13 0.107 0.508 0.765- 7 1.48
14 0.343 0.563 0.790- 7 1.49
15 0.459 0.739 0.439- 8 1.49
16 0.615 0.689 0.256- 8 1.49
17 0.696 0.717 0.483- 8 1.50
18 0.189 0.664 0.548- 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)
0.466726790 0.262542030 0.492280590
0.556883090 0.505399010 0.427982700
0.283285050 0.347102660 0.674163590
0.235439400 0.579079230 0.551872610
0.325174400 0.230012450 0.568364750
0.598647770 0.348725860 0.447743920
0.240516580 0.503299100 0.700214540
0.582456720 0.666060760 0.400358600
0.343963500 0.105217010 0.647061790
0.217904760 0.214128050 0.465721670
0.647892380 0.291890080 0.318012160
0.701490140 0.338936510 0.556731440
0.107025620 0.507927900 0.764513970
0.343143940 0.562837070 0.790088580
0.459042410 0.739384020 0.438843010
0.614649400 0.688898280 0.256189440
0.696467340 0.716645950 0.482810120
0.189376640 0.664431860 0.548104800
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)
0.46672679 0.26254203 0.49228059
0.55688309 0.50539901 0.42798270
0.28328505 0.34710266 0.67416359
0.23543940 0.57907923 0.55187261
0.32517440 0.23001245 0.56836475
0.59864777 0.34872586 0.44774392
0.24051658 0.50329910 0.70021454
0.58245672 0.66606076 0.40035860
0.34396350 0.10521701 0.64706179
0.21790476 0.21412805 0.46572167
0.64789238 0.29189008 0.31801216
0.70149014 0.33893651 0.55673144
0.10702562 0.50792790 0.76451397
0.34314394 0.56283707 0.79008858
0.45904241 0.73938402 0.43884301
0.61464940 0.68889828 0.25618944
0.69646734 0.71664595 0.48281012
0.18937664 0.66443186 0.54810480
position of ions in cartesian coordinates (Angst):
4.66726790 2.62542030 4.92280590
5.56883090 5.05399010 4.27982700
2.83285050 3.47102660 6.74163590
2.35439400 5.79079230 5.51872610
3.25174400 2.30012450 5.68364750
5.98647770 3.48725860 4.47743920
2.40516580 5.03299100 7.00214540
5.82456720 6.66060760 4.00358600
3.43963500 1.05217010 6.47061790
2.17904760 2.14128050 4.65721670
6.47892380 2.91890080 3.18012160
7.01490140 3.38936510 5.56731440
1.07025620 5.07927900 7.64513970
3.43143940 5.62837070 7.90088580
4.59042410 7.39384020 4.38843010
6.14649400 6.88898280 2.56189440
6.96467340 7.16645950 4.82810120
1.89376640 6.64431860 5.48104800
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
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 : 624
total energy-change (2. order) : 0.3661597E+03 (-0.1429578E+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 = 871.24012716
-Hartree energ DENC = -2665.97821122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75286262
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01054694
eigenvalues EBANDS = -271.59043137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.15971212 eV
energy without entropy = 366.14916517 energy(sigma->0) = 366.15619647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3652989E+03 (-0.3541025E+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 = 871.24012716
-Hartree energ DENC = -2665.97821122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75286262
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00412709
eigenvalues EBANDS = -636.88293993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.86078370 eV
energy without entropy = 0.85665662 energy(sigma->0) = 0.85940801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9686680E+02 (-0.9657386E+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 = 871.24012716
-Hartree energ DENC = -2665.97821122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75286262
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02128007
eigenvalues EBANDS = -733.76689772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00602110 eV
energy without entropy = -96.02730117 energy(sigma->0) = -96.01311446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4278688E+01 (-0.4270051E+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 = 871.24012716
-Hartree energ DENC = -2665.97821122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75286262
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02660739
eigenvalues EBANDS = -738.05091271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28470877 eV
energy without entropy = -100.31131616 energy(sigma->0) = -100.29357790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8442867E-01 (-0.8440211E-01)
number of electron 49.9999909 magnetization
augmentation part 2.6824591 magnetization
Broyden mixing:
rms(total) = 0.22274E+01 rms(broyden)= 0.22263E+01
rms(prec ) = 0.27415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2665.97821122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75286262
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02636331
eigenvalues EBANDS = -738.13509730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36913745 eV
energy without entropy = -100.39550076 energy(sigma->0) = -100.37792522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8694890E+01 (-0.3125359E+01)
number of electron 49.9999925 magnetization
augmentation part 2.1168446 magnetization
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2770.09337466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52060228
PAW double counting = 3106.34035865 -3044.76584735
entropy T*S EENTRO = 0.02614668
eigenvalues EBANDS = -630.57741165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67424768 eV
energy without entropy = -91.70039437 energy(sigma->0) = -91.68296325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8447263E+00 (-0.1811787E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0331777 magnetization
Broyden mixing:
rms(total) = 0.48455E+00 rms(broyden)= 0.48446E+00
rms(prec ) = 0.59611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
1.1206 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2796.44774226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60832056
PAW double counting = 4718.52382635 -4657.06336708
entropy T*S EENTRO = 0.02559095
eigenvalues EBANDS = -605.35142829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82952141 eV
energy without entropy = -90.85511236 energy(sigma->0) = -90.83805173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4113718E+00 (-0.5466285E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0526752 magnetization
Broyden mixing:
rms(total) = 0.17749E+00 rms(broyden)= 0.17746E+00
rms(prec ) = 0.24442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.1247 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2812.28850924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88035678
PAW double counting = 5430.03364171 -5368.58274259
entropy T*S EENTRO = 0.02478853
eigenvalues EBANDS = -590.36096312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41814957 eV
energy without entropy = -90.44293811 energy(sigma->0) = -90.42641242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9219230E-01 (-0.1575946E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0612548 magnetization
Broyden mixing:
rms(total) = 0.55712E-01 rms(broyden)= 0.55643E-01
rms(prec ) = 0.10683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.2615 1.1308 1.1308 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2827.04187821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82592114
PAW double counting = 5744.74102960 -5683.33946843
entropy T*S EENTRO = 0.02617243
eigenvalues EBANDS = -576.41301216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32595728 eV
energy without entropy = -90.35212971 energy(sigma->0) = -90.33468142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1337988E-01 (-0.3624432E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0526799 magnetization
Broyden mixing:
rms(total) = 0.34629E-01 rms(broyden)= 0.34616E-01
rms(prec ) = 0.70395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.1545 1.8465 1.0495 1.0495 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2833.54905487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13210890
PAW double counting = 5788.14706349 -5726.76619367
entropy T*S EENTRO = 0.02468334
eigenvalues EBANDS = -570.17646295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31257740 eV
energy without entropy = -90.33726074 energy(sigma->0) = -90.32080518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1659684E-02 (-0.1124585E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0481529 magnetization
Broyden mixing:
rms(total) = 0.20147E-01 rms(broyden)= 0.20140E-01
rms(prec ) = 0.44840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
2.4230 2.4230 1.1097 1.1097 0.8452 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2838.21142340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25846331
PAW double counting = 5757.25760912 -5695.85862379
entropy T*S EENTRO = 0.02453215
eigenvalues EBANDS = -565.66007283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31423708 eV
energy without entropy = -90.33876923 energy(sigma->0) = -90.32241446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3519048E-02 (-0.4014651E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0512464 magnetization
Broyden mixing:
rms(total) = 0.11664E-01 rms(broyden)= 0.11650E-01
rms(prec ) = 0.26597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
2.5490 2.5490 1.1596 1.1596 1.0302 0.7978 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2841.06327740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30854118
PAW double counting = 5719.63631102 -5658.21052468
entropy T*S EENTRO = 0.02491584
eigenvalues EBANDS = -562.88900044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31775613 eV
energy without entropy = -90.34267197 energy(sigma->0) = -90.32606141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3137184E-02 (-0.9866465E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0515909 magnetization
Broyden mixing:
rms(total) = 0.99631E-02 rms(broyden)= 0.99541E-02
rms(prec ) = 0.19619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
3.2417 2.4079 1.7984 1.1453 1.1453 1.0036 0.7627 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2842.52363069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33320478
PAW double counting = 5710.50332484 -5649.07012968
entropy T*S EENTRO = 0.02454637
eigenvalues EBANDS = -561.46348728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32089331 eV
energy without entropy = -90.34543968 energy(sigma->0) = -90.32907543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.3850438E-02 (-0.2077188E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0498349 magnetization
Broyden mixing:
rms(total) = 0.64576E-02 rms(broyden)= 0.64415E-02
rms(prec ) = 0.11715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
3.9758 2.4750 2.1091 1.1104 1.1104 0.9175 0.9175 0.7218 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.41007792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37300244
PAW double counting = 5717.24878439 -5655.81578953
entropy T*S EENTRO = 0.02487766
eigenvalues EBANDS = -559.62081915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32474375 eV
energy without entropy = -90.34962141 energy(sigma->0) = -90.33303630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1496928E-02 (-0.2890615E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0499077 magnetization
Broyden mixing:
rms(total) = 0.41329E-02 rms(broyden)= 0.41291E-02
rms(prec ) = 0.75310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
4.5702 2.4680 2.4680 1.1120 1.1120 1.1975 1.1975 0.9750 0.7309 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.58280794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36311662
PAW double counting = 5713.62533318 -5652.18953510
entropy T*S EENTRO = 0.02468921
eigenvalues EBANDS = -559.44231501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32624068 eV
energy without entropy = -90.35092989 energy(sigma->0) = -90.33447042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.2659701E-02 (-0.9711761E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0508831 magnetization
Broyden mixing:
rms(total) = 0.40085E-02 rms(broyden)= 0.40052E-02
rms(prec ) = 0.59193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
5.6826 2.6897 2.1983 1.7492 1.0997 1.0997 0.9747 0.9747 0.9369 0.7269
0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.83519698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35856694
PAW double counting = 5714.36969418 -5652.93401842
entropy T*S EENTRO = 0.02474586
eigenvalues EBANDS = -559.18797033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32890038 eV
energy without entropy = -90.35364624 energy(sigma->0) = -90.33714900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6413942E-03 (-0.1240645E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0506782 magnetization
Broyden mixing:
rms(total) = 0.28105E-02 rms(broyden)= 0.28087E-02
rms(prec ) = 0.41080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
5.9483 2.8310 2.2793 1.8419 0.9807 0.9807 1.1360 1.1360 0.9420 0.9278
0.7246 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.79005960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35244529
PAW double counting = 5713.20477310 -5651.76940919
entropy T*S EENTRO = 0.02466483
eigenvalues EBANDS = -559.22723457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32954178 eV
energy without entropy = -90.35420661 energy(sigma->0) = -90.33776339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.6140831E-03 (-0.2149862E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0505202 magnetization
Broyden mixing:
rms(total) = 0.11402E-02 rms(broyden)= 0.11365E-02
rms(prec ) = 0.18858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
6.4132 3.0017 2.6068 1.7068 1.7068 1.0155 1.0155 1.1490 1.1490 0.7244
0.7244 0.9293 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.82899470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35193708
PAW double counting = 5714.76835898 -5653.33301965
entropy T*S EENTRO = 0.02469006
eigenvalues EBANDS = -559.18840597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33015586 eV
energy without entropy = -90.35484592 energy(sigma->0) = -90.33838588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4884161E-03 (-0.6966986E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0503803 magnetization
Broyden mixing:
rms(total) = 0.95940E-03 rms(broyden)= 0.95890E-03
rms(prec ) = 0.12833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
6.9614 3.6415 2.5151 2.2107 1.4567 0.9776 0.9776 1.1027 1.1027 0.9845
0.9845 0.9299 0.7239 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.85633172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35321613
PAW double counting = 5715.60792728 -5654.17304723
entropy T*S EENTRO = 0.02468904
eigenvalues EBANDS = -559.16237614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33064427 eV
energy without entropy = -90.35533331 energy(sigma->0) = -90.33887395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8011021E-04 (-0.7389112E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0504382 magnetization
Broyden mixing:
rms(total) = 0.67545E-03 rms(broyden)= 0.67540E-03
rms(prec ) = 0.90664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.1573 3.8875 2.5379 2.1863 1.3874 1.3874 1.0348 1.0348 1.1735 1.1735
1.1737 0.9045 0.9045 0.7248 0.7248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.83115263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35143459
PAW double counting = 5714.96774870 -5653.53259336
entropy T*S EENTRO = 0.02468905
eigenvalues EBANDS = -559.18612909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33072438 eV
energy without entropy = -90.35541343 energy(sigma->0) = -90.33895407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) :-0.8215858E-04 (-0.1612042E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0505402 magnetization
Broyden mixing:
rms(total) = 0.45950E-03 rms(broyden)= 0.45907E-03
rms(prec ) = 0.62077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
7.4492 4.3632 2.6643 2.3909 1.8419 1.0425 1.0425 1.1437 1.1437 1.1253
1.1253 0.9598 0.9598 0.7230 0.7230 0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.81961072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35101744
PAW double counting = 5714.74565028 -5653.31045432
entropy T*S EENTRO = 0.02469484
eigenvalues EBANDS = -559.19738242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33080654 eV
energy without entropy = -90.35550138 energy(sigma->0) = -90.33903816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3410524E-04 (-0.4609151E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0504933 magnetization
Broyden mixing:
rms(total) = 0.32577E-03 rms(broyden)= 0.32565E-03
rms(prec ) = 0.42278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
7.6879 4.4397 2.7258 2.4280 1.7354 1.4317 1.0329 1.0329 0.9678 0.9678
1.1414 1.1414 0.9695 0.9695 0.9123 0.7239 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.82272302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35145488
PAW double counting = 5714.66980046 -5653.23474803
entropy T*S EENTRO = 0.02468784
eigenvalues EBANDS = -559.19459113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33084065 eV
energy without entropy = -90.35552849 energy(sigma->0) = -90.33906993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6271075E-05 (-0.2238793E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0504933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.24012716
-Hartree energ DENC = -2844.82119841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35138803
PAW double counting = 5714.63323414 -5653.19817553
entropy T*S EENTRO = 0.02468710
eigenvalues EBANDS = -559.19606060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33084692 eV
energy without entropy = -90.35553402 energy(sigma->0) = -90.33907595
--------------------------------------------------------------------------------------------------------
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 -79.6192 2 -79.5952 3 -79.6358 4 -79.5341 5 -93.0540
6 -93.0895 7 -92.9540 8 -92.6833 9 -39.5677 10 -39.5648
11 -39.5689 12 -39.5485 13 -39.5474 14 -39.4690 15 -39.6105
16 -39.6290 17 -39.6080 18 -43.9339
E-fermi : -5.6833 XC(G=0): -2.6754 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.9051 2.00000
3 -23.5899 2.00000
4 -23.2715 2.00000
5 -14.1064 2.00000
6 -13.3873 2.00000
7 -12.4484 2.00000
8 -11.4597 2.00000
9 -10.4224 2.00000
10 -9.8578 2.00000
11 -9.3975 2.00000
12 -9.2693 2.00000
13 -8.7679 2.00000
14 -8.5945 2.00000
15 -8.4669 2.00000
16 -8.0056 2.00000
17 -7.8425 2.00000
18 -7.3604 2.00000
19 -7.1817 2.00000
20 -7.1056 2.00000
21 -6.6939 2.00000
22 -6.3889 2.00001
23 -6.1920 2.00190
24 -5.8761 2.04204
25 -5.8333 1.95227
26 -0.1011 0.00000
27 0.1389 0.00000
28 0.4803 0.00000
29 0.6455 0.00000
30 0.9664 0.00000
31 1.1979 0.00000
32 1.3910 0.00000
33 1.4924 0.00000
34 1.5911 0.00000
35 1.7159 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9055 2.00000
3 -23.5905 2.00000
4 -23.2720 2.00000
5 -14.1066 2.00000
6 -13.3877 2.00000
7 -12.4487 2.00000
8 -11.4606 2.00000
9 -10.4207 2.00000
10 -9.8590 2.00000
11 -9.3970 2.00000
12 -9.2732 2.00000
13 -8.7679 2.00000
14 -8.5921 2.00000
15 -8.4679 2.00000
16 -8.0070 2.00000
17 -7.8435 2.00000
18 -7.3600 2.00000
19 -7.1813 2.00000
20 -7.1074 2.00000
21 -6.6958 2.00000
22 -6.3910 2.00001
23 -6.1923 2.00189
24 -5.8734 2.03849
25 -5.8393 1.96950
26 0.0937 0.00000
27 0.1988 0.00000
28 0.4523 0.00000
29 0.5664 0.00000
30 0.9231 0.00000
31 1.0151 0.00000
32 1.4064 0.00000
33 1.4563 0.00000
34 1.5703 0.00000
35 1.6184 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1618 2.00000
2 -23.9054 2.00000
3 -23.5904 2.00000
4 -23.2722 2.00000
5 -14.1062 2.00000
6 -13.3878 2.00000
7 -12.4500 2.00000
8 -11.4602 2.00000
9 -10.4177 2.00000
10 -9.8601 2.00000
11 -9.4039 2.00000
12 -9.2697 2.00000
13 -8.7669 2.00000
14 -8.5889 2.00000
15 -8.4685 2.00000
16 -8.0075 2.00000
17 -7.8476 2.00000
18 -7.3575 2.00000
19 -7.1857 2.00000
20 -7.1047 2.00000
21 -6.6944 2.00000
22 -6.3891 2.00001
23 -6.1941 2.00181
24 -5.8767 2.04280
25 -5.8310 1.94538
26 -0.0293 0.00000
27 0.2370 0.00000
28 0.4953 0.00000
29 0.6823 0.00000
30 0.8272 0.00000
31 1.0057 0.00000
32 1.1711 0.00000
33 1.5273 0.00000
34 1.6553 0.00000
35 1.7752 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.9055 2.00000
3 -23.5903 2.00000
4 -23.2721 2.00000
5 -14.1066 2.00000
6 -13.3876 2.00000
7 -12.4488 2.00000
8 -11.4603 2.00000
9 -10.4224 2.00000
10 -9.8583 2.00000
11 -9.3979 2.00000
12 -9.2699 2.00000
13 -8.7682 2.00000
14 -8.5948 2.00000
15 -8.4675 2.00000
16 -8.0067 2.00000
17 -7.8432 2.00000
18 -7.3609 2.00000
19 -7.1817 2.00000
20 -7.1068 2.00000
21 -6.6945 2.00000
22 -6.3894 2.00001
23 -6.1931 2.00186
24 -5.8761 2.04196
25 -5.8349 1.95709
26 -0.0546 0.00000
27 0.1688 0.00000
28 0.5664 0.00000
29 0.6794 0.00000
30 0.7289 0.00000
31 1.1987 0.00000
32 1.3480 0.00000
33 1.4620 0.00000
34 1.6224 0.00000
35 1.6671 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9054 2.00000
3 -23.5904 2.00000
4 -23.2722 2.00000
5 -14.1062 2.00000
6 -13.3879 2.00000
7 -12.4498 2.00000
8 -11.4606 2.00000
9 -10.4156 2.00000
10 -9.8607 2.00000
11 -9.4030 2.00000
12 -9.2732 2.00000
13 -8.7664 2.00000
14 -8.5860 2.00000
15 -8.4689 2.00000
16 -8.0085 2.00000
17 -7.8480 2.00000
18 -7.3562 2.00000
19 -7.1849 2.00000
20 -7.1058 2.00000
21 -6.6954 2.00000
22 -6.3907 2.00001
23 -6.1937 2.00183
24 -5.8733 2.03830
25 -5.8360 1.96034
26 0.1630 0.00000
27 0.2839 0.00000
28 0.5034 0.00000
29 0.5868 0.00000
30 0.8418 0.00000
31 0.9773 0.00000
32 1.2188 0.00000
33 1.3674 0.00000
34 1.4450 0.00000
35 1.6579 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9054 2.00000
3 -23.5904 2.00000
4 -23.2721 2.00000
5 -14.1062 2.00000
6 -13.3877 2.00000
7 -12.4501 2.00000
8 -11.4602 2.00000
9 -10.4174 2.00000
10 -9.8604 2.00000
11 -9.4037 2.00000
12 -9.2699 2.00000
13 -8.7666 2.00000
14 -8.5886 2.00000
15 -8.4686 2.00000
16 -8.0080 2.00000
17 -7.8476 2.00000
18 -7.3572 2.00000
19 -7.1852 2.00000
20 -7.1051 2.00000
21 -6.6942 2.00000
22 -6.3889 2.00001
23 -6.1947 2.00179
24 -5.8758 2.04160
25 -5.8318 1.94784
26 -0.0127 0.00000
27 0.3013 0.00000
28 0.5053 0.00000
29 0.6850 0.00000
30 0.8679 0.00000
31 0.9379 0.00000
32 1.2729 0.00000
33 1.4168 0.00000
34 1.5430 0.00000
35 1.6163 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9056 2.00000
3 -23.5904 2.00000
4 -23.2721 2.00000
5 -14.1066 2.00000
6 -13.3877 2.00000
7 -12.4487 2.00000
8 -11.4606 2.00000
9 -10.4203 2.00000
10 -9.8592 2.00000
11 -9.3971 2.00000
12 -9.2734 2.00000
13 -8.7676 2.00000
14 -8.5920 2.00000
15 -8.4679 2.00000
16 -8.0076 2.00000
17 -7.8433 2.00000
18 -7.3596 2.00000
19 -7.1807 2.00000
20 -7.1077 2.00000
21 -6.6956 2.00000
22 -6.3908 2.00001
23 -6.1927 2.00187
24 -5.8724 2.03703
25 -5.8404 1.97250
26 0.0860 0.00000
27 0.2298 0.00000
28 0.5574 0.00000
29 0.6691 0.00000
30 0.9085 0.00000
31 0.9771 0.00000
32 1.2361 0.00000
33 1.3359 0.00000
34 1.5606 0.00000
35 1.6459 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.9051 2.00000
3 -23.5900 2.00000
4 -23.2717 2.00000
5 -14.1061 2.00000
6 -13.3876 2.00000
7 -12.4496 2.00000
8 -11.4602 2.00000
9 -10.4152 2.00000
10 -9.8608 2.00000
11 -9.4027 2.00000
12 -9.2730 2.00000
13 -8.7657 2.00000
14 -8.5855 2.00000
15 -8.4686 2.00000
16 -8.0086 2.00000
17 -7.8475 2.00000
18 -7.3554 2.00000
19 -7.1837 2.00000
20 -7.1055 2.00000
21 -6.6947 2.00000
22 -6.3899 2.00001
23 -6.1939 2.00182
24 -5.8717 2.03606
25 -5.8366 1.96198
26 0.1453 0.00000
27 0.3310 0.00000
28 0.5688 0.00000
29 0.5988 0.00000
30 0.9063 0.00000
31 1.0536 0.00000
32 1.1210 0.00000
33 1.3207 0.00000
34 1.5075 0.00000
35 1.5784 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
13.672 -16.752 -0.026 -0.015 0.004 0.033 0.019 -0.005
-16.752 20.554 0.033 0.019 -0.005 -0.042 -0.024 0.007
-0.026 0.033 -10.235 0.020 -0.054 12.640 -0.027 0.072
-0.015 0.019 0.020 -10.229 0.057 -0.027 12.632 -0.077
0.004 -0.005 -0.054 0.057 -10.332 0.072 -0.077 12.770
0.033 -0.042 12.640 -0.027 0.072 -15.529 0.037 -0.097
0.019 -0.024 -0.027 12.632 -0.077 0.037 -15.518 0.103
-0.005 0.007 0.072 -0.077 12.770 -0.097 0.103 -15.704
total augmentation occupancy for first ion, spin component: 1
3.025 0.582 0.092 0.053 -0.014 0.037 0.021 -0.006
0.582 0.139 0.085 0.049 -0.014 0.016 0.010 -0.003
0.092 0.085 2.281 -0.045 0.111 0.285 -0.029 0.074
0.053 0.049 -0.045 2.282 -0.114 -0.029 0.279 -0.079
-0.014 -0.014 0.111 -0.114 2.477 0.074 -0.079 0.418
0.037 0.016 0.285 -0.029 0.074 0.040 -0.008 0.021
0.021 0.010 -0.029 0.279 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ 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 305.70504 962.67768 -397.14463 -56.95675 -147.50867 -534.18555
Hartree 1044.11419 1363.52310 437.18505 -28.24934 -100.01070 -385.20042
E(xc) -204.28325 -203.28356 -204.39716 -0.12788 -0.13501 -0.30716
Local -1938.70503 -2867.80543 -634.75463 74.76712 242.42323 907.86380
n-local 16.03560 15.67775 16.09000 -0.53735 0.18163 0.34486
augment 7.94269 6.01056 8.14250 0.70968 0.21125 0.36409
Kinetic 758.42270 712.47179 763.56385 10.19997 5.09255 10.87916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2350185 -3.1950637 -3.7819643 -0.1945457 0.2542756 -0.2412111
in kB -5.1830733 -5.1190586 -6.0593774 -0.3116967 0.4073946 -0.3864629
external PRESSURE = -5.4538365 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.154E+03 0.583E+02 0.488E+02 -.165E+03 -.645E+02 -.172E+01 0.107E+02 0.620E+01 0.633E-04 -.109E-02 -.134E-03
-.468E+02 -.666E+02 0.615E+02 0.328E+02 0.664E+02 -.599E+02 0.142E+02 0.358E+00 -.161E+01 0.828E-05 -.168E-03 0.813E-04
0.658E+02 0.818E+02 -.161E+03 -.656E+02 -.894E+02 0.177E+03 -.294E+00 0.783E+01 -.161E+02 -.145E-03 -.637E-03 0.775E-03
0.752E+02 -.108E+03 0.951E+02 -.571E+02 0.870E+02 -.122E+03 -.180E+02 0.208E+02 0.269E+02 -.565E-04 0.755E-05 0.699E-03
0.815E+02 0.154E+03 0.101E+02 -.837E+02 -.157E+03 -.103E+02 0.228E+01 0.278E+01 0.113E-01 0.126E-03 0.147E-03 0.430E-03
-.156E+03 0.702E+02 0.413E+02 0.159E+03 -.711E+02 -.417E+02 -.333E+01 0.840E+00 0.385E+00 -.111E-04 -.685E-03 0.994E-04
0.602E+02 -.751E+02 -.150E+03 -.613E+02 0.773E+02 0.153E+03 0.121E+01 -.217E+01 -.295E+01 0.109E-03 -.790E-03 0.225E-03
-.484E+02 -.140E+03 0.470E+02 0.489E+02 0.144E+03 -.475E+02 -.460E+00 -.387E+01 0.477E+00 -.257E-04 0.521E-03 0.113E-05
0.165E+01 0.451E+02 -.244E+02 -.125E+01 -.478E+02 0.260E+02 -.412E+00 0.266E+01 -.169E+01 0.217E-04 -.970E-04 0.523E-04
0.383E+02 0.214E+02 0.317E+02 -.405E+02 -.217E+02 -.338E+02 0.225E+01 0.324E+00 0.216E+01 -.639E-05 -.551E-04 -.111E-04
-.261E+02 0.223E+02 0.414E+02 0.271E+02 -.234E+02 -.439E+02 -.101E+01 0.118E+01 0.270E+01 0.482E-04 -.172E-03 -.635E-04
-.415E+02 0.103E+02 -.274E+02 0.435E+02 -.105E+02 0.295E+02 -.210E+01 0.200E+00 -.225E+01 0.892E-04 -.787E-04 0.620E-04
0.413E+02 -.732E+01 -.313E+02 -.443E+02 0.738E+01 0.327E+02 0.287E+01 -.838E-01 -.138E+01 -.469E-04 -.611E-04 0.491E-04
-.203E+02 -.245E+02 -.414E+02 0.226E+02 0.258E+02 0.432E+02 -.218E+01 -.125E+01 -.192E+01 0.263E-04 0.335E-04 0.565E-04
0.171E+02 -.342E+02 0.148E+01 -.197E+02 0.357E+02 -.686E+00 0.263E+01 -.152E+01 -.837E+00 -.244E-04 0.200E-03 0.347E-04
-.128E+02 -.177E+02 0.399E+02 0.134E+02 0.181E+02 -.428E+02 -.666E+00 -.477E+00 0.297E+01 0.242E-04 0.143E-03 -.995E-04
-.317E+02 -.246E+02 -.149E+02 0.340E+02 0.256E+02 0.166E+02 -.233E+01 -.106E+01 -.169E+01 -.224E-04 0.874E-04 0.221E-04
0.530E+02 -.916E+02 0.107E+02 -.568E+02 0.989E+02 -.113E+02 0.387E+01 -.728E+01 0.583E+00 -.442E-04 0.188E-03 0.782E-04
-----------------------------------------------------------------------------------------------
0.332E+01 -.299E+02 -.120E+02 -.213E-13 0.284E-13 -.178E-13 -.330E+01 0.299E+02 0.119E+02 0.134E-03 -.251E-02 0.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66727 2.62542 4.92281 -0.013842 -0.026964 -0.015074
5.56883 5.05399 4.27983 0.123596 0.150350 -0.062931
2.83285 3.47103 6.74164 -0.066465 0.209517 0.056898
2.35439 5.79079 5.51873 0.003281 -0.100827 0.284615
3.25174 2.30012 5.68365 0.107226 -0.133515 -0.148542
5.98648 3.48726 4.47744 0.007392 -0.068611 0.032031
2.40517 5.03299 7.00215 0.080990 0.034764 -0.204858
5.82457 6.66061 4.00359 -0.002538 -0.132148 0.048315
3.43964 1.05217 6.47062 -0.013058 -0.014003 -0.006341
2.17905 2.14128 4.65722 0.069824 0.016889 0.017538
6.47892 2.91890 3.18012 -0.039646 0.081487 0.177223
7.01490 3.38937 5.56731 -0.094778 -0.005371 -0.160019
1.07026 5.07928 7.64514 -0.143803 -0.015874 0.071220
3.43144 5.62837 7.90089 0.035103 0.045043 -0.023213
4.59042 7.39384 4.38843 -0.025617 0.049520 -0.044760
6.14649 6.88898 2.56189 -0.038779 -0.020120 0.023387
6.96467 7.16646 4.82810 0.010033 -0.054325 0.004992
1.89377 6.64432 5.48105 0.001079 -0.015812 -0.050481
-----------------------------------------------------------------------------------
total drift: 0.019791 -0.001509 -0.017203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3308469198 eV
energy without entropy= -90.3555340236 energy(sigma->0) = -90.33907595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.231 2.980 0.004 4.216
3 1.234 2.982 0.005 4.221
4 1.245 2.941 0.010 4.197
5 0.669 0.956 0.313 1.939
6 0.667 0.951 0.312 1.929
7 0.674 0.959 0.298 1.931
8 0.686 0.975 0.202 1.863
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.881
User time (sec): 157.117
System time (sec): 0.764
Elapsed time (sec): 158.082
Maximum memory used (kb): 889188.
Average memory used (kb): N/A
Minor page faults: 130694
Major page faults: 0
Voluntary context switches: 3222