./iterations/neb0_image04_iter228_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 07:08:15
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 0.465 0.259 0.489- 6 1.63 5 1.64
2 0.552 0.504 0.423- 6 1.63 8 1.64
3 0.289 0.348 0.677- 7 1.64 5 1.65
4 0.257 0.582 0.558- 18 0.97 7 1.66
5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.349 0.446- 11 1.47 12 1.48 2 1.63 1 1.63
7 0.246 0.504 0.703- 14 1.50 13 1.50 3 1.64 4 1.66
8 0.575 0.665 0.400- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.343 0.103 0.647- 5 1.49
10 0.217 0.215 0.468- 5 1.49
11 0.647 0.291 0.321- 6 1.47
12 0.698 0.344 0.552- 6 1.48
13 0.105 0.515 0.753- 7 1.50
14 0.345 0.558 0.802- 7 1.50
15 0.446 0.734 0.429- 8 1.49
16 0.615 0.691 0.259- 8 1.49
17 0.685 0.715 0.488- 8 1.50
18 0.207 0.664 0.546- 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)
0.465121190 0.259451780 0.489128970
0.551855630 0.504150980 0.423394370
0.288561160 0.347770170 0.677161040
0.257290210 0.581829710 0.557620710
0.325668070 0.229136330 0.569290940
0.594625680 0.348886380 0.446324270
0.246022640 0.504203240 0.703396930
0.574549210 0.665006580 0.400207830
0.342792800 0.103082900 0.646877110
0.217042440 0.215327870 0.467743420
0.646850530 0.291494560 0.320975110
0.697878280 0.344048220 0.552181600
0.104815150 0.514588390 0.752644300
0.344857790 0.558387540 0.801696930
0.446456240 0.734495610 0.429062420
0.614633510 0.691258850 0.258731860
0.684559090 0.715347510 0.488177910
0.206506360 0.664051220 0.546442460
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)
0.46512119 0.25945178 0.48912897
0.55185563 0.50415098 0.42339437
0.28856116 0.34777017 0.67716104
0.25729021 0.58182971 0.55762071
0.32566807 0.22913633 0.56929094
0.59462568 0.34888638 0.44632427
0.24602264 0.50420324 0.70339693
0.57454921 0.66500658 0.40020783
0.34279280 0.10308290 0.64687711
0.21704244 0.21532787 0.46774342
0.64685053 0.29149456 0.32097511
0.69787828 0.34404822 0.55218160
0.10481515 0.51458839 0.75264430
0.34485779 0.55838754 0.80169693
0.44645624 0.73449561 0.42906242
0.61463351 0.69125885 0.25873186
0.68455909 0.71534751 0.48817791
0.20650636 0.66405122 0.54644246
position of ions in cartesian coordinates (Angst):
4.65121190 2.59451780 4.89128970
5.51855630 5.04150980 4.23394370
2.88561160 3.47770170 6.77161040
2.57290210 5.81829710 5.57620710
3.25668070 2.29136330 5.69290940
5.94625680 3.48886380 4.46324270
2.46022640 5.04203240 7.03396930
5.74549210 6.65006580 4.00207830
3.42792800 1.03082900 6.46877110
2.17042440 2.15327870 4.67743420
6.46850530 2.91494560 3.20975110
6.97878280 3.44048220 5.52181600
1.04815150 5.14588390 7.52644300
3.44857790 5.58387540 8.01696930
4.46456240 7.34495610 4.29062420
6.14633510 6.91258850 2.58731860
6.84559090 7.15347510 4.88177910
2.06506360 6.64051220 5.46442460
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4065 (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) : 0.3681330E+03 (-0.1429355E+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 = 902.03836307
-Hartree energ DENC = -2695.49131254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84819252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00125517
eigenvalues EBANDS = -270.98582066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.13298522 eV
energy without entropy = 368.13424038 energy(sigma->0) = 368.13340360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3665576E+03 (-0.3549519E+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 = 902.03836307
-Hartree energ DENC = -2695.49131254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84819252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00325803
eigenvalues EBANDS = -637.54792872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.57539035 eV
energy without entropy = 1.57213232 energy(sigma->0) = 1.57430434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9759523E+02 (-0.9730606E+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 = 902.03836307
-Hartree energ DENC = -2695.49131254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84819252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02716534
eigenvalues EBANDS = -735.16706211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01983573 eV
energy without entropy = -96.04700107 energy(sigma->0) = -96.02889084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4281953E+01 (-0.4272694E+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 = 902.03836307
-Hartree energ DENC = -2695.49131254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84819252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02986331
eigenvalues EBANDS = -739.45171268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30178833 eV
energy without entropy = -100.33165164 energy(sigma->0) = -100.31174277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8357539E-01 (-0.8354078E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6828479 magnetization
Broyden mixing:
rms(total) = 0.22360E+01 rms(broyden)= 0.22350E+01
rms(prec ) = 0.27494E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2695.49131254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84819252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02979590
eigenvalues EBANDS = -739.53522066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38536372 eV
energy without entropy = -100.41515962 energy(sigma->0) = -100.39529568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8709296E+01 (-0.3117252E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1184615 magnetization
Broyden mixing:
rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01
rms(prec ) = 0.13105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2799.74242579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61215064
PAW double counting = 3119.92016217 -3058.35416479
entropy T*S EENTRO = 0.02622084
eigenvalues EBANDS = -631.81152481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67606747 eV
energy without entropy = -91.70228830 energy(sigma->0) = -91.68480774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8642115E+00 (-0.1787491E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0355389 magnetization
Broyden mixing:
rms(total) = 0.48448E+00 rms(broyden)= 0.48439E+00
rms(prec ) = 0.59601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
1.1180 1.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2826.50353520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72176258
PAW double counting = 4755.29256240 -4693.84729922
entropy T*S EENTRO = 0.02589313
eigenvalues EBANDS = -606.17475390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81185594 eV
energy without entropy = -90.83774907 energy(sigma->0) = -90.82048698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4137194E+00 (-0.5501801E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0543231 magnetization
Broyden mixing:
rms(total) = 0.17600E+00 rms(broyden)= 0.17597E+00
rms(prec ) = 0.24256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.1367 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2842.66831330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00904200
PAW double counting = 5485.83235075 -5424.40138646
entropy T*S EENTRO = 0.02470273
eigenvalues EBANDS = -590.86804657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39813657 eV
energy without entropy = -90.42283930 energy(sigma->0) = -90.40637081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9140477E-01 (-0.1580322E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0628900 magnetization
Broyden mixing:
rms(total) = 0.54760E-01 rms(broyden)= 0.54697E-01
rms(prec ) = 0.10592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
2.2572 1.1336 1.1336 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2857.50119794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95136927
PAW double counting = 5804.18363999 -5742.80262331
entropy T*S EENTRO = 0.02632223
eigenvalues EBANDS = -576.83775630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30673180 eV
energy without entropy = -90.33305403 energy(sigma->0) = -90.31550588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1296190E-01 (-0.3488228E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0545492 magnetization
Broyden mixing:
rms(total) = 0.34334E-01 rms(broyden)= 0.34322E-01
rms(prec ) = 0.70346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
2.1661 1.8347 1.0530 1.0530 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2863.88785313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24627194
PAW double counting = 5844.24401956 -5782.88208501
entropy T*S EENTRO = 0.02480823
eigenvalues EBANDS = -570.71244575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29376990 eV
energy without entropy = -90.31857813 energy(sigma->0) = -90.30203931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1623517E-02 (-0.1130848E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0498190 magnetization
Broyden mixing:
rms(total) = 0.20369E-01 rms(broyden)= 0.20357E-01
rms(prec ) = 0.45198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.4153 2.4153 1.0970 1.0970 0.8477 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2868.67599519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37683426
PAW double counting = 5815.66104649 -5754.28026849
entropy T*S EENTRO = 0.02448857
eigenvalues EBANDS = -566.07501333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29539342 eV
energy without entropy = -90.31988198 energy(sigma->0) = -90.30355627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3445057E-02 (-0.3239555E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0525311 magnetization
Broyden mixing:
rms(total) = 0.12615E-01 rms(broyden)= 0.12593E-01
rms(prec ) = 0.27860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.5313 2.5313 1.1820 1.1820 1.0052 0.7808 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2871.49522137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42805764
PAW double counting = 5780.46835710 -5719.06200442
entropy T*S EENTRO = 0.02514120
eigenvalues EBANDS = -563.33668290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29883847 eV
energy without entropy = -90.32397967 energy(sigma->0) = -90.30721887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3135902E-02 (-0.1409195E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0537856 magnetization
Broyden mixing:
rms(total) = 0.10703E-01 rms(broyden)= 0.10691E-01
rms(prec ) = 0.20454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
3.2925 2.3443 1.8984 1.1608 1.1608 0.9903 0.7491 0.7491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2872.86276518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44630076
PAW double counting = 5769.40722894 -5707.99179805
entropy T*S EENTRO = 0.02461307
eigenvalues EBANDS = -561.99906817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30197438 eV
energy without entropy = -90.32658744 energy(sigma->0) = -90.31017873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 742
total energy-change (2. order) :-0.3969456E-02 (-0.2718715E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0514480 magnetization
Broyden mixing:
rms(total) = 0.65388E-02 rms(broyden)= 0.65242E-02
rms(prec ) = 0.11591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
3.9751 2.4625 2.0960 1.1256 1.1256 0.9584 0.8431 0.7177 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2874.98987416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49538106
PAW double counting = 5778.66225183 -5717.24913656
entropy T*S EENTRO = 0.02493995
eigenvalues EBANDS = -559.92302021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30594383 eV
energy without entropy = -90.33088378 energy(sigma->0) = -90.31425715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1388505E-02 (-0.3198313E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0515711 magnetization
Broyden mixing:
rms(total) = 0.44130E-02 rms(broyden)= 0.44113E-02
rms(prec ) = 0.78753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
4.3783 2.4454 2.4454 1.1482 1.1482 1.2282 1.2282 0.9529 0.7302 0.7302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.06392634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48195758
PAW double counting = 5773.57160631 -5712.15518519
entropy T*S EENTRO = 0.02478294
eigenvalues EBANDS = -559.84008191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30733234 eV
energy without entropy = -90.33211528 energy(sigma->0) = -90.31559332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.2951715E-02 (-0.1342181E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0529456 magnetization
Broyden mixing:
rms(total) = 0.52046E-02 rms(broyden)= 0.52008E-02
rms(prec ) = 0.72496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
5.4228 2.6677 2.1419 1.6747 1.1026 1.1026 0.9571 0.9571 0.9421 0.7283
0.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.26142215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47339652
PAW double counting = 5770.77687802 -5709.35893982
entropy T*S EENTRO = 0.02483681
eigenvalues EBANDS = -559.63854770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31028405 eV
energy without entropy = -90.33512087 energy(sigma->0) = -90.31856299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4383514E-03 (-0.1704631E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0525930 magnetization
Broyden mixing:
rms(total) = 0.37469E-02 rms(broyden)= 0.37460E-02
rms(prec ) = 0.51958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
5.7580 2.8697 2.1826 1.8863 1.1532 1.1532 0.9242 0.9242 0.9956 0.8862
0.7260 0.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.25913495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47019940
PAW double counting = 5770.79021757 -5709.37299870
entropy T*S EENTRO = 0.02475720
eigenvalues EBANDS = -559.63727719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31072240 eV
energy without entropy = -90.33547960 energy(sigma->0) = -90.31897480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.5911372E-03 (-0.2291791E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0524468 magnetization
Broyden mixing:
rms(total) = 0.10986E-02 rms(broyden)= 0.10947E-02
rms(prec ) = 0.19306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
6.2379 2.9420 2.4841 1.7149 1.0087 1.0087 1.1586 1.1586 1.2875 0.7273
0.7273 0.9112 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.29166885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46886732
PAW double counting = 5772.24028886 -5710.82272958
entropy T*S EENTRO = 0.02477718
eigenvalues EBANDS = -559.60436272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31131354 eV
energy without entropy = -90.33609072 energy(sigma->0) = -90.31957260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.4831491E-03 (-0.7671098E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0521050 magnetization
Broyden mixing:
rms(total) = 0.11595E-02 rms(broyden)= 0.11586E-02
rms(prec ) = 0.15888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
6.9262 3.6283 2.5823 2.1796 1.5440 0.9487 0.9487 1.1220 1.1220 0.9908
0.9264 0.9264 0.7266 0.7266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.34835650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47196965
PAW double counting = 5774.52052563 -5713.10381931
entropy T*S EENTRO = 0.02477584
eigenvalues EBANDS = -559.55040626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31179669 eV
energy without entropy = -90.33657253 energy(sigma->0) = -90.32005530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.2101693E-03 (-0.1682860E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0520986 magnetization
Broyden mixing:
rms(total) = 0.11690E-02 rms(broyden)= 0.11689E-02
rms(prec ) = 0.15005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
7.3704 4.0724 2.5883 2.3101 1.0201 1.0201 1.3616 1.1636 1.1636 1.1919
1.1919 0.9181 0.9181 0.7269 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.32536037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47026331
PAW double counting = 5774.05774189 -5712.64086637
entropy T*S EENTRO = 0.02477724
eigenvalues EBANDS = -559.57207682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31200686 eV
energy without entropy = -90.33678410 energy(sigma->0) = -90.32026594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8266335E-04 (-0.1250739E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0521283 magnetization
Broyden mixing:
rms(total) = 0.45512E-03 rms(broyden)= 0.45483E-03
rms(prec ) = 0.60221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
7.5904 4.4550 2.5786 2.5786 1.8474 0.9992 0.9992 1.1037 1.1037 1.1974
1.1974 1.1789 0.7274 0.7274 0.9034 0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.30792361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46945732
PAW double counting = 5773.12383743 -5711.70693043
entropy T*S EENTRO = 0.02477100
eigenvalues EBANDS = -559.58881550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31208952 eV
energy without entropy = -90.33686053 energy(sigma->0) = -90.32034652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.3752214E-04 (-0.2521904E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0522070 magnetization
Broyden mixing:
rms(total) = 0.68602E-03 rms(broyden)= 0.68527E-03
rms(prec ) = 0.85408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
7.6903 4.5403 2.6027 2.6027 1.8834 1.0142 1.0142 1.1463 1.1463 1.2644
1.1537 1.1537 0.9089 0.7276 0.7276 0.8141 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.29726410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46908607
PAW double counting = 5772.59905192 -5711.18205700
entropy T*S EENTRO = 0.02477144
eigenvalues EBANDS = -559.59922965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31212705 eV
energy without entropy = -90.33689848 energy(sigma->0) = -90.32038419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3561830E-05 (-0.1507383E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0522070 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.03836307
-Hartree energ DENC = -2875.30016659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46925951
PAW double counting = 5772.70756930 -5711.29056428
entropy T*S EENTRO = 0.02477135
eigenvalues EBANDS = -559.59651416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31213061 eV
energy without entropy = -90.33690195 energy(sigma->0) = -90.32038772
--------------------------------------------------------------------------------------------------------
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 -79.6779 2 -79.6072 3 -79.5930 4 -79.5359 5 -93.0893
6 -93.0035 7 -92.9597 8 -92.6330 9 -39.5971 10 -39.5593
11 -39.6009 12 -39.6052 13 -39.5312 14 -39.4341 15 -39.5866
16 -39.5418 17 -39.5967 18 -43.9129
E-fermi : -5.6888 XC(G=0): -2.6663 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9514 2.00000
3 -23.5895 2.00000
4 -23.2944 2.00000
5 -14.1190 2.00000
6 -13.3803 2.00000
7 -12.4926 2.00000
8 -11.4559 2.00000
9 -10.4296 2.00000
10 -9.8553 2.00000
11 -9.3770 2.00000
12 -9.3101 2.00000
13 -8.7781 2.00000
14 -8.6775 2.00000
15 -8.4194 2.00000
16 -8.0587 2.00000
17 -7.8451 2.00000
18 -7.3044 2.00000
19 -7.1849 2.00000
20 -7.1142 2.00000
21 -6.6902 2.00000
22 -6.3838 2.00001
23 -6.1830 2.00263
24 -5.8790 2.03864
25 -5.8401 1.95634
26 -0.0888 0.00000
27 0.1899 0.00000
28 0.4861 0.00000
29 0.6488 0.00000
30 0.9700 0.00000
31 1.1540 0.00000
32 1.4026 0.00000
33 1.5030 0.00000
34 1.6137 0.00000
35 1.7910 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1731 2.00000
2 -23.9518 2.00000
3 -23.5899 2.00000
4 -23.2949 2.00000
5 -14.1192 2.00000
6 -13.3807 2.00000
7 -12.4930 2.00000
8 -11.4569 2.00000
9 -10.4281 2.00000
10 -9.8565 2.00000
11 -9.3777 2.00000
12 -9.3127 2.00000
13 -8.7780 2.00000
14 -8.6757 2.00000
15 -8.4201 2.00000
16 -8.0601 2.00000
17 -7.8459 2.00000
18 -7.3040 2.00000
19 -7.1848 2.00000
20 -7.1161 2.00000
21 -6.6918 2.00000
22 -6.3859 2.00001
23 -6.1838 2.00258
24 -5.8755 2.03355
25 -5.8463 1.97368
26 0.1118 0.00000
27 0.2335 0.00000
28 0.4753 0.00000
29 0.5651 0.00000
30 0.9055 0.00000
31 1.0165 0.00000
32 1.3442 0.00000
33 1.4482 0.00000
34 1.6611 0.00000
35 1.6816 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9518 2.00000
3 -23.5900 2.00000
4 -23.2950 2.00000
5 -14.1187 2.00000
6 -13.3807 2.00000
7 -12.4943 2.00000
8 -11.4567 2.00000
9 -10.4249 2.00000
10 -9.8581 2.00000
11 -9.3836 2.00000
12 -9.3099 2.00000
13 -8.7773 2.00000
14 -8.6716 2.00000
15 -8.4216 2.00000
16 -8.0603 2.00000
17 -7.8502 2.00000
18 -7.3003 2.00000
19 -7.1891 2.00000
20 -7.1148 2.00000
21 -6.6904 2.00000
22 -6.3812 2.00001
23 -6.1874 2.00239
24 -5.8799 2.03973
25 -5.8374 1.94798
26 -0.0116 0.00000
27 0.2599 0.00000
28 0.4876 0.00000
29 0.6906 0.00000
30 0.8691 0.00000
31 1.0340 0.00000
32 1.1290 0.00000
33 1.5722 0.00000
34 1.7309 0.00000
35 1.7546 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1732 2.00000
2 -23.9518 2.00000
3 -23.5899 2.00000
4 -23.2949 2.00000
5 -14.1192 2.00000
6 -13.3805 2.00000
7 -12.4931 2.00000
8 -11.4566 2.00000
9 -10.4296 2.00000
10 -9.8559 2.00000
11 -9.3773 2.00000
12 -9.3108 2.00000
13 -8.7783 2.00000
14 -8.6777 2.00000
15 -8.4199 2.00000
16 -8.0601 2.00000
17 -7.8455 2.00000
18 -7.3049 2.00000
19 -7.1850 2.00000
20 -7.1155 2.00000
21 -6.6910 2.00000
22 -6.3843 2.00001
23 -6.1840 2.00258
24 -5.8790 2.03860
25 -5.8418 1.96127
26 -0.0371 0.00000
27 0.2163 0.00000
28 0.5517 0.00000
29 0.6889 0.00000
30 0.7209 0.00000
31 1.2351 0.00000
32 1.3548 0.00000
33 1.4434 0.00000
34 1.6076 0.00000
35 1.6540 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9518 2.00000
3 -23.5899 2.00000
4 -23.2951 2.00000
5 -14.1187 2.00000
6 -13.3808 2.00000
7 -12.4941 2.00000
8 -11.4569 2.00000
9 -10.4229 2.00000
10 -9.8587 2.00000
11 -9.3837 2.00000
12 -9.3121 2.00000
13 -8.7768 2.00000
14 -8.6692 2.00000
15 -8.4217 2.00000
16 -8.0612 2.00000
17 -7.8504 2.00000
18 -7.2993 2.00000
19 -7.1884 2.00000
20 -7.1161 2.00000
21 -6.6911 2.00000
22 -6.3828 2.00001
23 -6.1875 2.00238
24 -5.8757 2.03386
25 -5.8423 1.96276
26 0.1769 0.00000
27 0.3142 0.00000
28 0.5201 0.00000
29 0.5711 0.00000
30 0.8332 0.00000
31 1.0133 0.00000
32 1.2049 0.00000
33 1.3834 0.00000
34 1.4461 0.00000
35 1.7260 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9518 2.00000
3 -23.5899 2.00000
4 -23.2950 2.00000
5 -14.1187 2.00000
6 -13.3806 2.00000
7 -12.4944 2.00000
8 -11.4566 2.00000
9 -10.4245 2.00000
10 -9.8583 2.00000
11 -9.3834 2.00000
12 -9.3103 2.00000
13 -8.7770 2.00000
14 -8.6712 2.00000
15 -8.4216 2.00000
16 -8.0611 2.00000
17 -7.8500 2.00000
18 -7.3003 2.00000
19 -7.1885 2.00000
20 -7.1152 2.00000
21 -6.6902 2.00000
22 -6.3809 2.00001
23 -6.1878 2.00237
24 -5.8792 2.03890
25 -5.8382 1.95070
26 0.0085 0.00000
27 0.3166 0.00000
28 0.5042 0.00000
29 0.6937 0.00000
30 0.8519 0.00000
31 0.9758 0.00000
32 1.2966 0.00000
33 1.4211 0.00000
34 1.5462 0.00000
35 1.6325 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1732 2.00000
2 -23.9518 2.00000
3 -23.5898 2.00000
4 -23.2950 2.00000
5 -14.1192 2.00000
6 -13.3806 2.00000
7 -12.4931 2.00000
8 -11.4569 2.00000
9 -10.4277 2.00000
10 -9.8567 2.00000
11 -9.3775 2.00000
12 -9.3132 2.00000
13 -8.7777 2.00000
14 -8.6753 2.00000
15 -8.4201 2.00000
16 -8.0610 2.00000
17 -7.8457 2.00000
18 -7.3037 2.00000
19 -7.1844 2.00000
20 -7.1166 2.00000
21 -6.6917 2.00000
22 -6.3856 2.00001
23 -6.1841 2.00257
24 -5.8744 2.03198
25 -5.8472 1.97614
26 0.1069 0.00000
27 0.2639 0.00000
28 0.5564 0.00000
29 0.6669 0.00000
30 0.9367 0.00000
31 0.9615 0.00000
32 1.2392 0.00000
33 1.3550 0.00000
34 1.5062 0.00000
35 1.6428 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9515 2.00000
3 -23.5895 2.00000
4 -23.2946 2.00000
5 -14.1186 2.00000
6 -13.3805 2.00000
7 -12.4940 2.00000
8 -11.4566 2.00000
9 -10.4225 2.00000
10 -9.8587 2.00000
11 -9.3833 2.00000
12 -9.3121 2.00000
13 -8.7760 2.00000
14 -8.6687 2.00000
15 -8.4212 2.00000
16 -8.0616 2.00000
17 -7.8499 2.00000
18 -7.2985 2.00000
19 -7.1872 2.00000
20 -7.1158 2.00000
21 -6.6904 2.00000
22 -6.3818 2.00001
23 -6.1875 2.00238
24 -5.8744 2.03197
25 -5.8428 1.96394
26 0.1611 0.00000
27 0.3569 0.00000
28 0.5745 0.00000
29 0.5976 0.00000
30 0.8831 0.00000
31 1.0592 0.00000
32 1.1467 0.00000
33 1.3375 0.00000
34 1.5135 0.00000
35 1.6285 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
13.680 -16.762 -0.029 -0.019 0.004 0.037 0.023 -0.005
-16.762 20.568 0.037 0.024 -0.005 -0.047 -0.030 0.006
-0.029 0.037 -10.249 0.021 -0.055 12.659 -0.028 0.073
-0.019 0.024 0.021 -10.242 0.058 -0.028 12.651 -0.078
0.004 -0.005 -0.055 0.058 -10.341 0.073 -0.078 12.782
0.037 -0.047 12.659 -0.028 0.073 -15.556 0.037 -0.098
0.023 -0.030 -0.028 12.651 -0.078 0.037 -15.544 0.105
-0.005 0.006 0.073 -0.078 12.782 -0.098 0.105 -15.721
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.103 0.062 -0.013 0.041 0.025 -0.005
0.584 0.141 0.095 0.060 -0.012 0.018 0.012 -0.003
0.103 0.095 2.288 -0.046 0.112 0.289 -0.029 0.075
0.062 0.060 -0.046 2.288 -0.117 -0.029 0.283 -0.080
-0.013 -0.012 0.112 -0.117 2.478 0.075 -0.080 0.415
0.041 0.018 0.289 -0.029 0.075 0.041 -0.008 0.021
0.025 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.005 -0.003 0.075 -0.080 0.415 0.021 -0.022 0.078
------------------------ 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 246.59244 1005.08955 -349.64567 -43.04588 -151.99775 -572.21034
Hartree 989.45965 1403.74449 482.11422 -20.40951 -97.61755 -414.73337
E(xc) -204.40792 -203.43485 -204.54028 -0.12045 -0.15271 -0.33183
Local -1824.48893 -2951.61243 -726.71382 53.42074 242.73773 975.41851
n-local 16.40471 15.89917 16.11993 -0.48877 -0.08001 0.57193
augment 7.88859 6.07486 8.10382 0.71163 0.31605 0.34102
Kinetic 757.91242 713.94989 764.55285 10.00074 6.43846 10.62039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1059996 -2.7562772 -2.4759058 0.0685140 -0.3557709 -0.3236823
in kB -4.9763622 -4.4160448 -3.9668401 0.1097715 -0.5700080 -0.5185964
external PRESSURE = -4.4530824 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
-----------------------------------------------------------------------------------------------
-.453E+02 0.160E+03 0.632E+02 0.468E+02 -.172E+03 -.708E+02 -.159E+01 0.120E+02 0.773E+01 -.327E-03 -.202E-02 -.232E-03
-.505E+02 -.630E+02 0.722E+02 0.368E+02 0.624E+02 -.722E+02 0.137E+02 0.666E+00 -.569E-01 0.669E-03 0.110E-03 0.134E-03
0.656E+02 0.842E+02 -.164E+03 -.640E+02 -.920E+02 0.180E+03 -.158E+01 0.764E+01 -.160E+02 -.324E-03 0.312E-04 0.521E-03
0.667E+02 -.116E+03 0.815E+02 -.437E+02 0.977E+02 -.105E+03 -.231E+02 0.189E+02 0.237E+02 -.537E-03 0.160E-03 0.155E-02
0.864E+02 0.153E+03 0.512E+01 -.886E+02 -.156E+03 -.574E+01 0.204E+01 0.308E+01 0.697E+00 0.137E-02 -.404E-04 -.665E-03
-.157E+03 0.686E+02 0.393E+02 0.161E+03 -.696E+02 -.399E+02 -.402E+01 0.103E+01 0.614E+00 -.727E-03 -.368E-02 0.791E-03
0.713E+02 -.721E+02 -.155E+03 -.721E+02 0.745E+02 0.156E+03 0.900E+00 -.244E+01 -.171E+01 -.211E-03 -.209E-03 0.801E-03
-.502E+02 -.144E+03 0.460E+02 0.506E+02 0.147E+03 -.468E+02 -.369E+00 -.344E+01 0.665E+00 0.257E-03 0.286E-02 -.266E-03
0.240E+01 0.448E+02 -.240E+02 -.202E+01 -.474E+02 0.257E+02 -.367E+00 0.267E+01 -.165E+01 0.481E-04 -.778E-04 -.250E-04
0.395E+02 0.207E+02 0.309E+02 -.418E+02 -.210E+02 -.330E+02 0.227E+01 0.285E+00 0.214E+01 0.503E-04 -.676E-04 -.180E-04
-.280E+02 0.229E+02 0.414E+02 0.292E+02 -.243E+02 -.444E+02 -.115E+01 0.127E+01 0.276E+01 0.355E-04 -.320E-03 -.639E-04
-.432E+02 0.931E+01 -.273E+02 0.456E+02 -.946E+01 0.298E+02 -.224E+01 0.973E-01 -.228E+01 0.105E-03 -.201E-03 0.115E-03
0.434E+02 -.841E+01 -.271E+02 -.462E+02 0.853E+01 0.282E+02 0.292E+01 -.211E+00 -.997E+00 0.563E-04 -.178E-04 0.277E-04
-.189E+02 -.228E+02 -.431E+02 0.209E+02 0.239E+02 0.451E+02 -.209E+01 -.111E+01 -.204E+01 -.871E-04 0.186E-04 0.139E-05
0.178E+02 -.348E+02 0.556E+01 -.205E+02 0.363E+02 -.492E+01 0.275E+01 -.142E+01 -.624E+00 -.288E-04 0.321E-03 0.280E-04
-.148E+02 -.186E+02 0.394E+02 0.157E+02 0.191E+02 -.423E+02 -.827E+00 -.553E+00 0.292E+01 0.461E-04 0.259E-03 -.116E-03
-.320E+02 -.250E+02 -.164E+02 0.342E+02 0.260E+02 0.182E+02 -.226E+01 -.104E+01 -.179E+01 0.702E-05 0.213E-03 0.136E-04
0.573E+02 -.890E+02 0.168E+02 -.615E+02 0.958E+02 -.180E+02 0.419E+01 -.695E+01 0.119E+01 -.239E-03 0.428E-03 0.102E-03
-----------------------------------------------------------------------------------------------
0.109E+02 -.304E+02 -.152E+02 0.142E-13 -.568E-13 -.391E-13 -.109E+02 0.304E+02 0.152E+02 0.167E-03 -.224E-02 0.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65121 2.59452 4.89129 -0.069700 -0.065896 0.101663
5.51856 5.04151 4.23394 -0.017860 0.057695 -0.054846
2.88561 3.47770 6.77161 -0.026185 -0.091254 -0.099058
2.57290 5.81830 5.57621 -0.103859 0.196548 -0.009036
3.25668 2.29136 5.69291 -0.144756 0.065808 0.081714
5.94626 3.48886 4.46324 0.030002 0.029067 -0.018499
2.46023 5.04203 7.03397 0.032354 -0.040812 0.018374
5.74549 6.65007 4.00208 0.054640 0.075048 -0.093127
3.42793 1.03083 6.46877 0.009163 0.053248 -0.013825
2.17042 2.15328 4.67743 0.034917 0.032799 0.059926
6.46851 2.91495 3.20975 0.068291 -0.077313 -0.243902
6.97878 3.44048 5.52182 0.099474 -0.048925 0.210215
1.04815 5.14588 7.52644 0.145710 -0.083117 0.062109
3.44858 5.58388 8.01697 -0.139570 -0.007720 -0.029093
4.46456 7.34496 4.29062 0.039676 0.090052 0.021287
6.14634 6.91259 2.58732 -0.016646 -0.034646 -0.022815
6.84559 7.15348 4.88178 -0.063966 -0.010379 0.051128
2.06506 6.64051 5.46442 0.068315 -0.140204 -0.022215
-----------------------------------------------------------------------------------
total drift: 0.007136 0.005847 0.002932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3121306070 eV
energy without entropy= -90.3369019526 energy(sigma->0) = -90.32038772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.223
2 1.231 2.988 0.004 4.223
3 1.234 2.976 0.005 4.214
4 1.245 2.946 0.010 4.202
5 0.669 0.952 0.308 1.928
6 0.670 0.971 0.323 1.964
7 0.673 0.956 0.299 1.929
8 0.686 0.980 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.085
User time (sec): 159.221
System time (sec): 0.864
Elapsed time (sec): 160.301
Maximum memory used (kb): 888712.
Average memory used (kb): N/A
Minor page faults: 174653
Major page faults: 0
Voluntary context switches: 3157