iterations/neb0_image02_iter75_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 2024.09.29 23:58:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.477- 5 1.64 6 1.65
2 0.542 0.475 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.662- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.97 7 1.65
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.122 0.650- 5 1.49
10 0.214 0.251 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.340 0.557 0.838- 7 1.49
15 0.388 0.679 0.357- 8 1.49
16 0.616 0.698 0.273- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.710 0.616- 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)
0.468179680 0.236636050 0.476658940
0.541963320 0.475055290 0.374655960
0.330454050 0.375344980 0.662465330
0.280274090 0.634931400 0.599370320
0.329686080 0.243890410 0.564641840
0.595293360 0.331165880 0.431442000
0.266441310 0.517049150 0.714667950
0.530107500 0.639309740 0.379811360
0.323461260 0.122320750 0.649914630
0.213586330 0.251080750 0.472015350
0.666218240 0.260190810 0.321659190
0.682696020 0.354262230 0.550104190
0.121364110 0.496209590 0.736959290
0.339600150 0.557492310 0.838205030
0.388109360 0.678674570 0.356911990
0.616128430 0.697704710 0.273405650
0.577078240 0.690998460 0.512326050
0.339444590 0.710200890 0.615842930
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)
0.46817968 0.23663605 0.47665894
0.54196332 0.47505529 0.37465596
0.33045405 0.37534498 0.66246533
0.28027409 0.63493140 0.59937032
0.32968608 0.24389041 0.56464184
0.59529336 0.33116588 0.43144200
0.26644131 0.51704915 0.71466795
0.53010750 0.63930974 0.37981136
0.32346126 0.12232075 0.64991463
0.21358633 0.25108075 0.47201535
0.66621824 0.26019081 0.32165919
0.68269602 0.35426223 0.55010419
0.12136411 0.49620959 0.73695929
0.33960015 0.55749231 0.83820503
0.38810936 0.67867457 0.35691199
0.61612843 0.69770471 0.27340565
0.57707824 0.69099846 0.51232605
0.33944459 0.71020089 0.61584293
position of ions in cartesian coordinates (Angst):
4.68179680 2.36636050 4.76658940
5.41963320 4.75055290 3.74655960
3.30454050 3.75344980 6.62465330
2.80274090 6.34931400 5.99370320
3.29686080 2.43890410 5.64641840
5.95293360 3.31165880 4.31442000
2.66441310 5.17049150 7.14667950
5.30107500 6.39309740 3.79811360
3.23461260 1.22320750 6.49914630
2.13586330 2.51080750 4.72015350
6.66218240 2.60190810 3.21659190
6.82696020 3.54262230 5.50104190
1.21364110 4.96209590 7.36959290
3.39600150 5.57492310 8.38205030
3.88109360 6.78674570 3.56911990
6.16128430 6.97704710 2.73405650
5.77078240 6.90998460 5.12326050
3.39444590 7.10200890 6.15842930
--------------------------------------------------------------------------------------------------------
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 1336
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3680886E+03 (-0.1429609E+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 = 909.45659133
-Hartree energ DENC = -2703.64650370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92031560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00269931
eigenvalues EBANDS = -270.36388604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.08863588 eV
energy without entropy = 368.09133519 energy(sigma->0) = 368.08953565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634355E+03 (-0.3487452E+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 = 909.45659133
-Hartree energ DENC = -2703.64650370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92031560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00453845
eigenvalues EBANDS = -633.80660598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65315370 eV
energy without entropy = 4.64861525 energy(sigma->0) = 4.65164088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003504E+03 (-0.1000176E+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 = 909.45659133
-Hartree energ DENC = -2703.64650370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92031560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832281
eigenvalues EBANDS = -734.17075974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69721569 eV
energy without entropy = -95.71553851 energy(sigma->0) = -95.70332330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4478499E+01 (-0.4468397E+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 = 909.45659133
-Hartree energ DENC = -2703.64650370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92031560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02570996
eigenvalues EBANDS = -738.65664563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17571444 eV
energy without entropy = -100.20142440 energy(sigma->0) = -100.18428442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8718795E-01 (-0.8714366E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6720987 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2703.64650370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92031560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02525608
eigenvalues EBANDS = -738.74337969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26290239 eV
energy without entropy = -100.28815847 energy(sigma->0) = -100.27132108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8605755E+01 (-0.3096558E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1109520 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2806.67141679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66032001
PAW double counting = 3107.13521189 -3045.54986104
entropy T*S EENTRO = 0.02031653
eigenvalues EBANDS = -632.34346020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65714707 eV
energy without entropy = -91.67746360 energy(sigma->0) = -91.66391925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8250835E+00 (-0.1821293E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0232401 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48351E+00
rms(prec ) = 0.59129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1388 1.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2833.06124844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75107961
PAW double counting = 4738.41301043 -4676.94443244
entropy T*S EENTRO = 0.01908243
eigenvalues EBANDS = -607.10129771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83206359 eV
energy without entropy = -90.85114602 energy(sigma->0) = -90.83842440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3881463E+00 (-0.5615331E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0463807 magnetization
Broyden mixing:
rms(total) = 0.16870E+00 rms(broyden)= 0.16868E+00
rms(prec ) = 0.23114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2038 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2848.20053892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98737617
PAW double counting = 5449.46994540 -5388.00388736
entropy T*S EENTRO = 0.01810240
eigenvalues EBANDS = -592.80665755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44391733 eV
energy without entropy = -90.46201973 energy(sigma->0) = -90.44995146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9026693E-01 (-0.1394241E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0497684 magnetization
Broyden mixing:
rms(total) = 0.43334E-01 rms(broyden)= 0.43311E-01
rms(prec ) = 0.87347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
2.3671 1.1079 1.1079 1.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2864.51006594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02666411
PAW double counting = 5758.65884536 -5697.24899740
entropy T*S EENTRO = 0.01787977
eigenvalues EBANDS = -577.38971882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35365039 eV
energy without entropy = -90.37153016 energy(sigma->0) = -90.35961032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6494564E-02 (-0.4711782E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0387880 magnetization
Broyden mixing:
rms(total) = 0.32217E-01 rms(broyden)= 0.32204E-01
rms(prec ) = 0.55279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.2863 2.2863 0.9071 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2873.43930219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39675700
PAW double counting = 5792.90997795 -5731.51383672
entropy T*S EENTRO = 0.01754789
eigenvalues EBANDS = -568.81004229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34715583 eV
energy without entropy = -90.36470372 energy(sigma->0) = -90.35300513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3670640E-02 (-0.7185506E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0409870 magnetization
Broyden mixing:
rms(total) = 0.14827E-01 rms(broyden)= 0.14825E-01
rms(prec ) = 0.33567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.6967 1.9604 1.0567 1.1314 1.2240 1.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2874.69342371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35610447
PAW double counting = 5740.64255682 -5679.21360271
entropy T*S EENTRO = 0.01746091
eigenvalues EBANDS = -567.55166477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35082647 eV
energy without entropy = -90.36828738 energy(sigma->0) = -90.35664677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3386734E-02 (-0.7079901E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0452481 magnetization
Broyden mixing:
rms(total) = 0.12959E-01 rms(broyden)= 0.12949E-01
rms(prec ) = 0.23461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.6528 2.6528 0.9574 1.1439 1.1439 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2877.14218344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42502879
PAW double counting = 5738.35622337 -5676.91378627
entropy T*S EENTRO = 0.01746264
eigenvalues EBANDS = -565.18870082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35421320 eV
energy without entropy = -90.37167585 energy(sigma->0) = -90.36003408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2818681E-02 (-0.1399318E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0444440 magnetization
Broyden mixing:
rms(total) = 0.80214E-02 rms(broyden)= 0.80204E-02
rms(prec ) = 0.15194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
3.4602 2.4967 2.1633 0.9334 1.0906 1.0906 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2877.97281169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40547276
PAW double counting = 5717.66361128 -5656.21696724
entropy T*S EENTRO = 0.01736388
eigenvalues EBANDS = -564.34544340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35703189 eV
energy without entropy = -90.37439576 energy(sigma->0) = -90.36281984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3056819E-02 (-0.1343529E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0429810 magnetization
Broyden mixing:
rms(total) = 0.54587E-02 rms(broyden)= 0.54557E-02
rms(prec ) = 0.89954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
4.4260 2.4311 2.4311 1.1403 1.1403 1.0645 0.8913 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.50535009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44577968
PAW double counting = 5730.96148343 -5669.51593076
entropy T*S EENTRO = 0.01725648
eigenvalues EBANDS = -562.85506997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36008870 eV
energy without entropy = -90.37734518 energy(sigma->0) = -90.36584086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2434224E-02 (-0.4036899E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0420048 magnetization
Broyden mixing:
rms(total) = 0.41427E-02 rms(broyden)= 0.41414E-02
rms(prec ) = 0.61990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
5.3337 2.6985 2.2619 1.5554 1.0665 1.0665 1.0891 1.0891 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2880.01979492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45775996
PAW double counting = 5735.37617842 -5673.93379482
entropy T*S EENTRO = 0.01725776
eigenvalues EBANDS = -562.35187185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36252293 eV
energy without entropy = -90.37978069 energy(sigma->0) = -90.36827552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1393592E-02 (-0.5591453E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0436786 magnetization
Broyden mixing:
rms(total) = 0.30094E-02 rms(broyden)= 0.30060E-02
rms(prec ) = 0.42961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
5.9330 3.0234 2.6645 1.8500 1.0414 1.0414 1.2458 1.1490 1.1490 0.9172
0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.92649947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44188338
PAW double counting = 5729.17586459 -5667.72939408
entropy T*S EENTRO = 0.01726445
eigenvalues EBANDS = -562.43477792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36391652 eV
energy without entropy = -90.38118097 energy(sigma->0) = -90.36967134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.8799717E-03 (-0.1719022E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0437070 magnetization
Broyden mixing:
rms(total) = 0.17029E-02 rms(broyden)= 0.17023E-02
rms(prec ) = 0.21971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
6.5310 3.1808 2.5487 2.0751 1.0334 1.0334 1.1276 1.1276 1.2469 0.9017
0.9017 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2880.00888530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44276313
PAW double counting = 5731.76706941 -5670.32087434
entropy T*S EENTRO = 0.01723488
eigenvalues EBANDS = -562.35384680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36479649 eV
energy without entropy = -90.38203137 energy(sigma->0) = -90.37054145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1459742E-03 (-0.3508925E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0435505 magnetization
Broyden mixing:
rms(total) = 0.98461E-03 rms(broyden)= 0.98422E-03
rms(prec ) = 0.13258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
6.8111 3.5222 2.4723 2.4723 1.6201 1.0254 1.0254 1.1416 1.1416 1.0691
1.0691 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.98130366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44117724
PAW double counting = 5731.65522973 -5670.20903348
entropy T*S EENTRO = 0.01723518
eigenvalues EBANDS = -562.37999001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36494247 eV
energy without entropy = -90.38217765 energy(sigma->0) = -90.37068753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1885823E-03 (-0.3415866E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0432293 magnetization
Broyden mixing:
rms(total) = 0.38224E-03 rms(broyden)= 0.38152E-03
rms(prec ) = 0.55801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.3577 4.0606 2.6256 2.3372 1.6797 1.0163 1.0163 1.1056 1.1056 1.0621
1.0621 0.9656 0.8709 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.97849893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44141113
PAW double counting = 5732.75634943 -5671.31040463
entropy T*S EENTRO = 0.01722709
eigenvalues EBANDS = -562.38295767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36513105 eV
energy without entropy = -90.38235814 energy(sigma->0) = -90.37087341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3142607E-04 (-0.2263676E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0432014 magnetization
Broyden mixing:
rms(total) = 0.40117E-03 rms(broyden)= 0.40112E-03
rms(prec ) = 0.53166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
7.5505 4.1818 2.6423 2.2055 2.2055 1.0534 1.0534 1.2051 1.2051 1.1983
1.1983 1.0270 0.9621 0.9621 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.97477587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44134160
PAW double counting = 5732.80423675 -5671.35838744
entropy T*S EENTRO = 0.01722853
eigenvalues EBANDS = -562.38654856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36516247 eV
energy without entropy = -90.38239100 energy(sigma->0) = -90.37090532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4755080E-04 (-0.6164229E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0431984 magnetization
Broyden mixing:
rms(total) = 0.26334E-03 rms(broyden)= 0.26324E-03
rms(prec ) = 0.33779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.7653 4.6515 2.7702 2.6056 2.1955 1.6028 1.0334 1.0334 1.1282 1.1282
1.0978 1.0978 0.9418 0.9418 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.97038469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44141077
PAW double counting = 5732.29469730 -5670.84899389
entropy T*S EENTRO = 0.01723440
eigenvalues EBANDS = -562.39091643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36521003 eV
energy without entropy = -90.38244443 energy(sigma->0) = -90.37095483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1001686E-04 (-0.2753505E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0432690 magnetization
Broyden mixing:
rms(total) = 0.20569E-03 rms(broyden)= 0.20560E-03
rms(prec ) = 0.26038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.8003 4.7508 2.7537 2.7537 2.2072 1.7750 1.0555 1.0555 1.0547 1.0547
1.0963 1.0963 0.9809 0.9809 0.8985 0.8985 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.95820849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44072792
PAW double counting = 5731.93902629 -5670.49318474
entropy T*S EENTRO = 0.01723285
eigenvalues EBANDS = -562.40255640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36522004 eV
energy without entropy = -90.38245289 energy(sigma->0) = -90.37096433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1956042E-05 (-0.1035937E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0432690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.45659133
-Hartree energ DENC = -2879.95695187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44062745
PAW double counting = 5731.89865464 -5670.45278495
entropy T*S EENTRO = 0.01723018
eigenvalues EBANDS = -562.40373996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36522200 eV
energy without entropy = -90.38245218 energy(sigma->0) = -90.37096539
--------------------------------------------------------------------------------------------------------
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 -79.6372 2 -79.6319 3 -79.6971 4 -79.6679 5 -93.1063
6 -93.0728 7 -93.0187 8 -92.7014 9 -39.6717 10 -39.6407
11 -39.6272 12 -39.5931 13 -39.5849 14 -39.6868 15 -39.5747
16 -39.6140 17 -39.7383 18 -44.0071
E-fermi : -5.7440 XC(G=0): -2.6455 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2380 2.00000
2 -23.9971 2.00000
3 -23.6552 2.00000
4 -23.3268 2.00000
5 -14.0525 2.00000
6 -13.4330 2.00000
7 -12.5592 2.00000
8 -11.5475 2.00000
9 -10.4932 2.00000
10 -9.8608 2.00000
11 -9.4434 2.00000
12 -9.3370 2.00000
13 -8.9420 2.00000
14 -8.5964 2.00000
15 -8.5021 2.00000
16 -8.1932 2.00000
17 -7.8266 2.00000
18 -7.5886 2.00000
19 -7.1103 2.00000
20 -6.9126 2.00000
21 -6.8211 2.00000
22 -6.4275 2.00002
23 -6.2855 2.00087
24 -6.1365 2.01804
25 -5.9049 1.98227
26 -0.0131 0.00000
27 0.0787 0.00000
28 0.5951 0.00000
29 0.6346 0.00000
30 0.7188 0.00000
31 1.1882 0.00000
32 1.3655 0.00000
33 1.5295 0.00000
34 1.5829 0.00000
35 1.7833 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9976 2.00000
3 -23.6556 2.00000
4 -23.3273 2.00000
5 -14.0527 2.00000
6 -13.4333 2.00000
7 -12.5597 2.00000
8 -11.5481 2.00000
9 -10.4926 2.00000
10 -9.8611 2.00000
11 -9.4449 2.00000
12 -9.3380 2.00000
13 -8.9419 2.00000
14 -8.5968 2.00000
15 -8.5017 2.00000
16 -8.1934 2.00000
17 -7.8276 2.00000
18 -7.5890 2.00000
19 -7.1127 2.00000
20 -6.9139 2.00000
21 -6.8223 2.00000
22 -6.4289 2.00001
23 -6.2870 2.00084
24 -6.1318 2.01940
25 -5.9093 1.99298
26 0.0480 0.00000
27 0.1689 0.00000
28 0.5270 0.00000
29 0.6962 0.00000
30 0.7603 0.00000
31 0.9558 0.00000
32 1.3053 0.00000
33 1.4703 0.00000
34 1.6382 0.00000
35 1.7482 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9977 2.00000
3 -23.6555 2.00000
4 -23.3273 2.00000
5 -14.0520 2.00000
6 -13.4330 2.00000
7 -12.5617 2.00000
8 -11.5483 2.00000
9 -10.4898 2.00000
10 -9.8604 2.00000
11 -9.4431 2.00000
12 -9.3420 2.00000
13 -8.9415 2.00000
14 -8.5964 2.00000
15 -8.5062 2.00000
16 -8.1948 2.00000
17 -7.8291 2.00000
18 -7.5878 2.00000
19 -7.1110 2.00000
20 -6.9111 2.00000
21 -6.8182 2.00000
22 -6.4331 2.00001
23 -6.2848 2.00089
24 -6.1368 2.01796
25 -5.8991 1.96690
26 -0.0215 0.00000
27 0.1183 0.00000
28 0.5127 0.00000
29 0.6438 0.00000
30 0.9831 0.00000
31 1.0038 0.00000
32 1.1185 0.00000
33 1.5476 0.00000
34 1.5913 0.00000
35 1.6767 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2386 2.00000
2 -23.9976 2.00000
3 -23.6555 2.00000
4 -23.3272 2.00000
5 -14.0528 2.00000
6 -13.4331 2.00000
7 -12.5597 2.00000
8 -11.5483 2.00000
9 -10.4930 2.00000
10 -9.8615 2.00000
11 -9.4448 2.00000
12 -9.3368 2.00000
13 -8.9421 2.00000
14 -8.5963 2.00000
15 -8.5024 2.00000
16 -8.1936 2.00000
17 -7.8278 2.00000
18 -7.5895 2.00000
19 -7.1128 2.00000
20 -6.9104 2.00000
21 -6.8222 2.00000
22 -6.4291 2.00001
23 -6.2864 2.00085
24 -6.1371 2.01786
25 -5.9062 1.98547
26 0.0572 0.00000
27 0.1554 0.00000
28 0.5104 0.00000
29 0.6869 0.00000
30 0.7176 0.00000
31 1.0655 0.00000
32 1.2516 0.00000
33 1.4871 0.00000
34 1.6225 0.00000
35 1.6956 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.9977 2.00000
3 -23.6556 2.00000
4 -23.3272 2.00000
5 -14.0520 2.00000
6 -13.4330 2.00000
7 -12.5618 2.00000
8 -11.5481 2.00000
9 -10.4889 2.00000
10 -9.8603 2.00000
11 -9.4442 2.00000
12 -9.3426 2.00000
13 -8.9408 2.00000
14 -8.5963 2.00000
15 -8.5055 2.00000
16 -8.1943 2.00000
17 -7.8295 2.00000
18 -7.5875 2.00000
19 -7.1121 2.00000
20 -6.9121 2.00000
21 -6.8185 2.00000
22 -6.4337 2.00001
23 -6.2858 2.00087
24 -6.1310 2.01962
25 -5.9030 1.97743
26 0.0150 0.00000
27 0.1919 0.00000
28 0.5786 0.00000
29 0.6695 0.00000
30 0.8361 0.00000
31 1.0726 0.00000
32 1.1892 0.00000
33 1.3366 0.00000
34 1.5267 0.00000
35 1.6074 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2383 2.00000
2 -23.9976 2.00000
3 -23.6555 2.00000
4 -23.3274 2.00000
5 -14.0521 2.00000
6 -13.4329 2.00000
7 -12.5618 2.00000
8 -11.5485 2.00000
9 -10.4893 2.00000
10 -9.8608 2.00000
11 -9.4441 2.00000
12 -9.3414 2.00000
13 -8.9410 2.00000
14 -8.5958 2.00000
15 -8.5062 2.00000
16 -8.1945 2.00000
17 -7.8296 2.00000
18 -7.5880 2.00000
19 -7.1123 2.00000
20 -6.9085 2.00000
21 -6.8183 2.00000
22 -6.4340 2.00001
23 -6.2852 2.00088
24 -6.1365 2.01802
25 -5.8993 1.96739
26 0.0433 0.00000
27 0.1721 0.00000
28 0.4868 0.00000
29 0.6898 0.00000
30 0.8305 0.00000
31 1.0413 0.00000
32 1.2034 0.00000
33 1.4207 0.00000
34 1.5314 0.00000
35 1.6968 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2385 2.00000
2 -23.9976 2.00000
3 -23.6554 2.00000
4 -23.3273 2.00000
5 -14.0527 2.00000
6 -13.4332 2.00000
7 -12.5598 2.00000
8 -11.5482 2.00000
9 -10.4921 2.00000
10 -9.8614 2.00000
11 -9.4458 2.00000
12 -9.3374 2.00000
13 -8.9415 2.00000
14 -8.5962 2.00000
15 -8.5015 2.00000
16 -8.1933 2.00000
17 -7.8284 2.00000
18 -7.5892 2.00000
19 -7.1144 2.00000
20 -6.9113 2.00000
21 -6.8224 2.00000
22 -6.4298 2.00001
23 -6.2872 2.00084
24 -6.1315 2.01949
25 -5.9097 1.99395
26 0.0724 0.00000
27 0.2488 0.00000
28 0.5845 0.00000
29 0.6618 0.00000
30 0.8380 0.00000
31 0.9720 0.00000
32 1.2169 0.00000
33 1.3386 0.00000
34 1.4796 0.00000
35 1.6786 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2381 2.00000
2 -23.9971 2.00000
3 -23.6551 2.00000
4 -23.3269 2.00000
5 -14.0519 2.00000
6 -13.4327 2.00000
7 -12.5616 2.00000
8 -11.5479 2.00000
9 -10.4882 2.00000
10 -9.8604 2.00000
11 -9.4448 2.00000
12 -9.3418 2.00000
13 -8.9400 2.00000
14 -8.5952 2.00000
15 -8.5049 2.00000
16 -8.1938 2.00000
17 -7.8298 2.00000
18 -7.5871 2.00000
19 -7.1134 2.00000
20 -6.9091 2.00000
21 -6.8177 2.00000
22 -6.4343 2.00001
23 -6.2855 2.00087
24 -6.1304 2.01980
25 -5.9026 1.97643
26 0.0669 0.00000
27 0.2353 0.00000
28 0.5778 0.00000
29 0.6088 0.00000
30 0.9353 0.00000
31 1.1290 0.00000
32 1.1863 0.00000
33 1.3381 0.00000
34 1.4942 0.00000
35 1.6524 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
13.670 -16.749 -0.047 -0.021 0.006 0.060 0.026 -0.008
-16.749 20.551 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.012 -0.037 12.651 -0.016 0.049
-0.021 0.026 0.012 -10.243 0.061 -0.016 12.651 -0.082
0.006 -0.008 -0.037 0.061 -10.332 0.049 -0.082 12.770
0.060 -0.076 12.651 -0.016 0.049 -15.546 0.022 -0.066
0.026 -0.033 -0.016 12.651 -0.082 0.022 -15.545 0.110
-0.008 0.010 0.049 -0.082 12.770 -0.066 0.110 -15.705
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.165 0.072 -0.022 0.067 0.029 -0.009
0.570 0.140 0.154 0.067 -0.020 0.031 0.013 -0.004
0.165 0.154 2.274 -0.024 0.073 0.285 -0.017 0.051
0.072 0.067 -0.024 2.287 -0.121 -0.017 0.287 -0.084
-0.022 -0.020 0.073 -0.121 2.449 0.051 -0.084 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.014
0.029 0.013 -0.017 0.287 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ 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 -30.35073 1071.58919 -131.78399 -52.28015 -43.18507 -589.66359
Hartree 732.12674 1462.84096 685.00460 -58.46170 -31.34580 -434.99997
E(xc) -204.35140 -203.40091 -204.46681 0.10716 0.01596 -0.25928
Local -1287.52119 -3078.80657 -1148.94798 119.72769 76.03756 1016.58055
n-local 17.15692 16.51354 15.84296 0.35959 -0.36978 -0.26248
augment 7.55425 6.00279 8.22251 -0.66265 -0.05195 0.23222
Kinetic 754.98067 714.76042 765.95054 -8.72589 -1.24551 7.94531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8716863 -2.9675294 -2.6451098 0.0640563 -0.1445803 -0.4272411
in kB -4.6009508 -4.7545083 -4.2379349 0.1026295 -0.2316432 -0.6845160
external PRESSURE = -4.5311313 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
-----------------------------------------------------------------------------------------------
-.375E+02 0.189E+03 0.611E+02 0.400E+02 -.209E+03 -.696E+02 -.253E+01 0.194E+02 0.850E+01 -.300E-04 -.115E-03 0.322E-03
-.509E+02 -.427E+02 0.135E+03 0.426E+02 0.387E+02 -.148E+03 0.833E+01 0.399E+01 0.127E+02 0.490E-03 0.257E-03 0.253E-03
0.198E+02 0.532E+02 -.140E+03 -.732E+01 -.552E+02 0.149E+03 -.124E+02 0.198E+01 -.928E+01 -.461E-03 -.275E-03 -.143E-04
0.103E+03 -.142E+03 0.421E+02 -.125E+03 0.134E+03 -.713E+02 0.224E+02 0.781E+01 0.293E+02 -.268E-03 0.309E-03 0.232E-03
0.114E+03 0.135E+03 -.576E+01 -.117E+03 -.138E+03 0.548E+01 0.279E+01 0.209E+01 0.268E+00 -.453E-03 -.530E-03 0.618E-04
-.165E+03 0.630E+02 0.254E+02 0.169E+03 -.635E+02 -.250E+02 -.357E+01 0.550E+00 -.443E+00 0.648E-03 -.489E-03 0.202E-03
0.833E+02 -.385E+02 -.149E+03 -.852E+02 0.401E+02 0.152E+03 0.184E+01 -.152E+01 -.281E+01 -.296E-03 0.653E-03 0.597E-04
-.305E+02 -.144E+03 0.466E+02 0.301E+02 0.148E+03 -.470E+02 0.282E+00 -.368E+01 0.308E+00 -.289E-04 0.897E-03 0.621E-04
0.110E+02 0.424E+02 -.266E+02 -.111E+02 -.450E+02 0.284E+02 0.134E+00 0.259E+01 -.183E+01 -.488E-04 -.444E-04 -.661E-05
0.448E+02 0.139E+02 0.278E+02 -.473E+02 -.138E+02 -.298E+02 0.247E+01 -.153E+00 0.198E+01 -.129E-04 -.472E-04 0.695E-04
-.333E+02 0.256E+02 0.347E+02 0.347E+02 -.271E+02 -.370E+02 -.152E+01 0.152E+01 0.237E+01 0.492E-04 -.630E-04 0.216E-05
-.430E+02 0.161E+01 -.308E+02 0.449E+02 -.113E+01 0.333E+02 -.183E+01 -.480E+00 -.250E+01 0.563E-04 -.308E-04 0.190E-04
0.487E+02 0.898E+00 -.205E+02 -.519E+02 -.135E+01 0.210E+02 0.314E+01 0.433E+00 -.472E+00 -.240E-05 0.171E-04 0.202E-04
-.118E+02 -.154E+02 -.467E+02 0.133E+02 0.162E+02 0.493E+02 -.153E+01 -.832E+00 -.261E+01 -.275E-04 0.457E-04 0.241E-04
0.282E+02 -.255E+02 0.242E+02 -.311E+02 0.263E+02 -.247E+02 0.302E+01 -.792E+00 0.454E+00 0.562E-04 0.769E-04 0.267E-04
-.245E+02 -.254E+02 0.308E+02 0.264E+02 0.267E+02 -.331E+02 -.180E+01 -.123E+01 0.224E+01 -.229E-04 0.683E-04 0.181E-04
-.249E+02 -.287E+02 -.244E+02 0.258E+02 0.298E+02 0.271E+02 -.996E+00 -.104E+01 -.266E+01 -.347E-04 0.596E-04 -.305E-04
-.448E+02 -.872E+02 -.189E+02 0.497E+02 0.936E+02 0.201E+02 -.495E+01 -.652E+01 -.119E+01 -.167E-03 -.145E-03 -.168E-04
-----------------------------------------------------------------------------------------------
-.132E+02 -.242E+02 -.343E+02 -.426E-13 0.000E+00 -.604E-13 0.132E+02 0.241E+02 0.343E+02 -.553E-03 0.644E-03 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68180 2.36636 4.76659 0.047067 0.043574 -0.013300
5.41963 4.75055 3.74656 0.015133 0.037334 -0.027269
3.30454 3.75345 6.62465 0.091099 0.031816 0.045825
2.80274 6.34931 5.99370 0.002139 0.084774 0.094373
3.29686 2.43890 5.64642 -0.016383 -0.046691 -0.012787
5.95293 3.31166 4.31442 -0.040403 -0.012634 0.022180
2.66441 5.17049 7.14668 -0.046255 0.062097 0.030465
5.30107 6.39310 3.79811 -0.082474 -0.036402 -0.063817
3.23461 1.22321 6.49915 0.016544 -0.032678 0.002260
2.13586 2.51081 4.72015 -0.031161 -0.005574 -0.042475
6.66218 2.60191 3.21659 -0.020423 0.000861 0.045691
6.82696 3.54262 5.50104 0.022814 -0.000355 -0.026648
1.21364 4.96210 7.36959 -0.068831 -0.016066 0.050852
3.39600 5.57492 8.38205 -0.022153 -0.023687 -0.019546
3.88109 6.78675 3.56912 0.110855 0.015662 -0.035890
6.16128 6.97705 2.73406 0.070620 0.020301 -0.050180
5.77078 6.90998 5.12326 -0.031273 -0.000015 0.005991
3.39445 7.10201 6.15843 -0.016916 -0.122316 -0.005726
-----------------------------------------------------------------------------------
total drift: -0.002430 -0.022407 0.002314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3652219986 eV
energy without entropy= -90.3824521764 energy(sigma->0) = -90.37096539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.981 0.005 4.220
4 1.245 2.947 0.010 4.202
5 0.672 0.959 0.309 1.940
6 0.671 0.956 0.307 1.934
7 0.673 0.963 0.302 1.938
8 0.687 0.977 0.204 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 161.346
User time (sec): 160.102
System time (sec): 1.244
Elapsed time (sec): 161.483
Maximum memory used (kb): 894220.
Average memory used (kb): N/A
Minor page faults: 150740
Major page faults: 0
Voluntary context switches: 2995