./iterations/neb0_image01_iter170_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 04:25:04
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 0.254 0.477- 5 1.64 6 1.64
2 0.557 0.476 0.354- 6 1.64 8 1.65
3 0.325 0.377 0.671- 5 1.64 7 1.65
4 0.267 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.537 0.640 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.125 0.644- 5 1.49
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.48
12 0.684 0.367 0.545- 6 1.49
13 0.111 0.494 0.751- 7 1.48
14 0.328 0.541 0.860- 7 1.49
15 0.399 0.676 0.321- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.355 0.678 0.609- 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)
0.464864690 0.253517910 0.476795220
0.556518760 0.476488900 0.353535600
0.325250660 0.376985920 0.670918380
0.267414570 0.641758140 0.628627240
0.327402380 0.251254780 0.566184420
0.597965860 0.335785300 0.427182480
0.256512950 0.513772700 0.732459910
0.537346670 0.639677970 0.363175650
0.326073510 0.124538490 0.644114830
0.210755250 0.259735870 0.473724520
0.667157300 0.251040900 0.327142300
0.684159410 0.366547330 0.544886260
0.110714540 0.493629180 0.750713200
0.327614470 0.540638540 0.860429740
0.399328710 0.675933970 0.321339960
0.637643470 0.707235980 0.276060330
0.557992190 0.685776900 0.504671550
0.355370570 0.678199050 0.609096320
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)
0.46486469 0.25351791 0.47679522
0.55651876 0.47648890 0.35353560
0.32525066 0.37698592 0.67091838
0.26741457 0.64175814 0.62862724
0.32740238 0.25125478 0.56618442
0.59796586 0.33578530 0.42718248
0.25651295 0.51377270 0.73245991
0.53734667 0.63967797 0.36317565
0.32607351 0.12453849 0.64411483
0.21075525 0.25973587 0.47372452
0.66715730 0.25104090 0.32714230
0.68415941 0.36654733 0.54488626
0.11071454 0.49362918 0.75071320
0.32761447 0.54063854 0.86042974
0.39932871 0.67593397 0.32133996
0.63764347 0.70723598 0.27606033
0.55799219 0.68577690 0.50467155
0.35537057 0.67819905 0.60909632
position of ions in cartesian coordinates (Angst):
4.64864690 2.53517910 4.76795220
5.56518760 4.76488900 3.53535600
3.25250660 3.76985920 6.70918380
2.67414570 6.41758140 6.28627240
3.27402380 2.51254780 5.66184420
5.97965860 3.35785300 4.27182480
2.56512950 5.13772700 7.32459910
5.37346670 6.39677970 3.63175650
3.26073510 1.24538490 6.44114830
2.10755250 2.59735870 4.73724520
6.67157300 2.51040900 3.27142300
6.84159410 3.66547330 5.44886260
1.10714540 4.93629180 7.50713200
3.27614470 5.40638540 8.60429740
3.99328710 6.75933970 3.21339960
6.37643470 7.07235980 2.76060330
5.57992190 6.85776900 5.04671550
3.55370570 6.78199050 6.09096320
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657232E+03 (-0.1429857E+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 = 840.78557566
-Hartree energ DENC = -2635.29543931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85296328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00103736
eigenvalues EBANDS = -272.34577788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.72317710 eV
energy without entropy = 365.72213974 energy(sigma->0) = 365.72283131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625252E+03 (-0.3496308E+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 = 840.78557566
-Hartree energ DENC = -2635.29543931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85296328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319529
eigenvalues EBANDS = -634.87308815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19802476 eV
energy without entropy = 3.19482946 energy(sigma->0) = 3.19695966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9878689E+02 (-0.9843825E+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 = 840.78557566
-Hartree energ DENC = -2635.29543931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85296328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02178087
eigenvalues EBANDS = -733.67856234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58886386 eV
energy without entropy = -95.61064473 energy(sigma->0) = -95.59612415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4633296E+01 (-0.4622270E+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 = 840.78557566
-Hartree energ DENC = -2635.29543931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85296328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02885249
eigenvalues EBANDS = -738.31893021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22216010 eV
energy without entropy = -100.25101260 energy(sigma->0) = -100.23177760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9340080E-01 (-0.9334896E-01)
number of electron 49.9999910 magnetization
augmentation part 2.6721273 magnetization
Broyden mixing:
rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2635.29543931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85296328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02843622
eigenvalues EBANDS = -738.41191474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31556090 eV
energy without entropy = -100.34399713 energy(sigma->0) = -100.32503965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8630348E+01 (-0.3102531E+01)
number of electron 49.9999924 magnetization
augmentation part 2.1083771 magnetization
Broyden mixing:
rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2738.21129205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62473469
PAW double counting = 3105.99769950 -3044.41086099
entropy T*S EENTRO = 0.02364940
eigenvalues EBANDS = -632.12987079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68521338 eV
energy without entropy = -91.70886278 energy(sigma->0) = -91.69309651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8035964E+00 (-0.1827862E+00)
number of electron 49.9999926 magnetization
augmentation part 2.0220102 magnetization
Broyden mixing:
rms(total) = 0.48402E+00 rms(broyden)= 0.48395E+00
rms(prec ) = 0.58896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1403 1.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2764.26756183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71264380
PAW double counting = 4728.55615574 -4667.07865591
entropy T*S EENTRO = 0.02138672
eigenvalues EBANDS = -607.24631236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88161698 eV
energy without entropy = -90.90300370 energy(sigma->0) = -90.88874589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3752802E+00 (-0.5538363E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0450060 magnetization
Broyden mixing:
rms(total) = 0.16676E+00 rms(broyden)= 0.16675E+00
rms(prec ) = 0.22580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2024 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2779.14868018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95406085
PAW double counting = 5447.97563728 -5386.49993085
entropy T*S EENTRO = 0.01897110
eigenvalues EBANDS = -593.22712183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50633678 eV
energy without entropy = -90.52530788 energy(sigma->0) = -90.51266048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191910E-01 (-0.1324232E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0483205 magnetization
Broyden mixing:
rms(total) = 0.42273E-01 rms(broyden)= 0.42251E-01
rms(prec ) = 0.83188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3905 1.1088 1.1088 1.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2794.89868608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97612134
PAW double counting = 5753.77004660 -5692.35003615
entropy T*S EENTRO = 0.01788033
eigenvalues EBANDS = -578.36047057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42441767 eV
energy without entropy = -90.44229800 energy(sigma->0) = -90.43037778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4611281E-02 (-0.4708778E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0372461 magnetization
Broyden mixing:
rms(total) = 0.32170E-01 rms(broyden)= 0.32156E-01
rms(prec ) = 0.53634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.2849 2.2849 0.9258 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2803.59050376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34854417
PAW double counting = 5791.21889001 -5729.81413499
entropy T*S EENTRO = 0.01721064
eigenvalues EBANDS = -570.02053932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41980639 eV
energy without entropy = -90.43701703 energy(sigma->0) = -90.42554327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4097621E-02 (-0.7928450E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0408261 magnetization
Broyden mixing:
rms(total) = 0.11992E-01 rms(broyden)= 0.11989E-01
rms(prec ) = 0.30407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.6615 1.9514 1.0033 1.2466 1.2228 1.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2804.19862559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27647427
PAW double counting = 5733.34448574 -5671.90419753
entropy T*S EENTRO = 0.01691974
eigenvalues EBANDS = -569.37968749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42390401 eV
energy without entropy = -90.44082375 energy(sigma->0) = -90.42954392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3348466E-02 (-0.6429851E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0444876 magnetization
Broyden mixing:
rms(total) = 0.13117E-01 rms(broyden)= 0.13108E-01
rms(prec ) = 0.22962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.6029 2.6029 0.9512 1.1253 1.1253 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2806.68930012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35674314
PAW double counting = 5736.68587160 -5675.23572311
entropy T*S EENTRO = 0.01653911
eigenvalues EBANDS = -566.98210994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42725248 eV
energy without entropy = -90.44379159 energy(sigma->0) = -90.43276551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2432101E-02 (-0.1625362E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0425277 magnetization
Broyden mixing:
rms(total) = 0.75226E-02 rms(broyden)= 0.75208E-02
rms(prec ) = 0.14503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
3.2423 2.5690 1.9425 0.9285 1.0870 1.0870 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2807.63727759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35358392
PAW double counting = 5721.74920753 -5660.29786309
entropy T*S EENTRO = 0.01645570
eigenvalues EBANDS = -566.03451791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42968458 eV
energy without entropy = -90.44614028 energy(sigma->0) = -90.43516981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3186691E-02 (-0.1480020E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0411127 magnetization
Broyden mixing:
rms(total) = 0.69096E-02 rms(broyden)= 0.69064E-02
rms(prec ) = 0.10120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
4.3575 2.4209 2.4209 1.1507 1.1507 1.0568 0.8810 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.06753190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38829809
PAW double counting = 5730.48446837 -5669.03317491
entropy T*S EENTRO = 0.01626677
eigenvalues EBANDS = -564.64192454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43287127 eV
energy without entropy = -90.44913804 energy(sigma->0) = -90.43829352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1575121E-02 (-0.2980821E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0402970 magnetization
Broyden mixing:
rms(total) = 0.54806E-02 rms(broyden)= 0.54797E-02
rms(prec ) = 0.77678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
4.8214 2.5014 2.5014 1.0616 1.0616 1.1169 1.1169 1.1216 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.55746401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40193744
PAW double counting = 5733.58714324 -5672.13783421
entropy T*S EENTRO = 0.01617340
eigenvalues EBANDS = -564.16512912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43444639 eV
energy without entropy = -90.45061979 energy(sigma->0) = -90.43983753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1378068E-02 (-0.1125679E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0425777 magnetization
Broyden mixing:
rms(total) = 0.39865E-02 rms(broyden)= 0.39805E-02
rms(prec ) = 0.55393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
5.8811 2.8385 2.5968 1.7667 1.0226 1.0226 1.1088 1.1088 0.9849 0.9849
0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.45600910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38627333
PAW double counting = 5727.32703588 -5665.87323652
entropy T*S EENTRO = 0.01617425
eigenvalues EBANDS = -564.25678916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43582446 eV
energy without entropy = -90.45199871 energy(sigma->0) = -90.44121588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8078294E-03 (-0.1475665E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0424938 magnetization
Broyden mixing:
rms(total) = 0.34255E-02 rms(broyden)= 0.34253E-02
rms(prec ) = 0.42725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
6.3892 3.0275 2.3111 2.3111 1.0181 1.0181 1.1285 1.1285 1.0210 1.0210
0.9862 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.51864528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38480487
PAW double counting = 5728.21836576 -5666.76551729
entropy T*S EENTRO = 0.01618793
eigenvalues EBANDS = -564.19255513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43663229 eV
energy without entropy = -90.45282021 energy(sigma->0) = -90.44202826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3090260E-03 (-0.7634928E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0424472 magnetization
Broyden mixing:
rms(total) = 0.20139E-02 rms(broyden)= 0.20134E-02
rms(prec ) = 0.25672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
6.9808 3.5452 2.5114 2.2969 1.7556 1.0602 1.0602 1.1326 1.1326 1.0110
1.0110 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.46259471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38001341
PAW double counting = 5728.56091628 -5667.10721617
entropy T*S EENTRO = 0.01616513
eigenvalues EBANDS = -564.24495212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43694131 eV
energy without entropy = -90.45310644 energy(sigma->0) = -90.44232969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1937021E-03 (-0.1056893E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0416146 magnetization
Broyden mixing:
rms(total) = 0.92916E-03 rms(broyden)= 0.92691E-03
rms(prec ) = 0.11631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9197
7.2125 4.0113 2.6336 2.1401 1.7955 1.0440 1.0440 1.1003 1.1003 1.1014
1.1014 0.9732 0.8535 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.53766034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38532518
PAW double counting = 5732.93110872 -5671.47870632
entropy T*S EENTRO = 0.01614994
eigenvalues EBANDS = -564.17407906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43713502 eV
energy without entropy = -90.45328496 energy(sigma->0) = -90.44251833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2930789E-04 (-0.1138687E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0416316 magnetization
Broyden mixing:
rms(total) = 0.10122E-02 rms(broyden)= 0.10121E-02
rms(prec ) = 0.12232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
7.3391 3.9806 2.6303 2.0437 2.0437 1.0878 1.0878 1.1680 1.1680 1.1871
1.1871 0.9882 0.8645 0.8240 0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.52809522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38480356
PAW double counting = 5732.39425446 -5670.94181698
entropy T*S EENTRO = 0.01616091
eigenvalues EBANDS = -564.18319790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43716432 eV
energy without entropy = -90.45332523 energy(sigma->0) = -90.44255129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3696675E-04 (-0.7563213E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0416881 magnetization
Broyden mixing:
rms(total) = 0.76700E-03 rms(broyden)= 0.76691E-03
rms(prec ) = 0.96844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.5357 4.2703 2.6855 2.6855 2.0784 1.0777 1.0777 1.1256 1.1256 1.2391
1.1729 1.1729 0.9118 0.8887 0.8887 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.52310816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38482179
PAW double counting = 5731.19270918 -5669.74037433
entropy T*S EENTRO = 0.01617308
eigenvalues EBANDS = -564.18814971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43720129 eV
energy without entropy = -90.45337437 energy(sigma->0) = -90.44259232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1458803E-04 (-0.5594653E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0417345 magnetization
Broyden mixing:
rms(total) = 0.32838E-03 rms(broyden)= 0.32822E-03
rms(prec ) = 0.41301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.6637 4.6440 2.8084 2.7057 2.0542 1.6511 1.2001 1.2001 1.0828 1.0828
1.1274 1.1274 0.9456 0.9456 0.8810 0.8810 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.50767576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38401302
PAW double counting = 5730.52791261 -5669.07536925
entropy T*S EENTRO = 0.01616525
eigenvalues EBANDS = -564.20298860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43721588 eV
energy without entropy = -90.45338113 energy(sigma->0) = -90.44260430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3353965E-05 (-0.7848398E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0417345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.78557566
-Hartree energ DENC = -2809.49915659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38345840
PAW double counting = 5730.42045903 -5668.96771160
entropy T*S EENTRO = 0.01615733
eigenvalues EBANDS = -564.21115266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43721923 eV
energy without entropy = -90.45337656 energy(sigma->0) = -90.44260501
--------------------------------------------------------------------------------------------------------
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 -79.6847 2 -79.7537 3 -79.6627 4 -79.6100 5 -93.0950
6 -93.1323 7 -92.9717 8 -92.9171 9 -39.6218 10 -39.6134
11 -39.6775 12 -39.6570 13 -39.6304 14 -39.5880 15 -39.8392
16 -39.8528 17 -39.9580 18 -43.8868
E-fermi : -5.8018 XC(G=0): -2.6578 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0195 2.00000
3 -23.6892 2.00000
4 -23.3458 2.00000
5 -14.1182 2.00000
6 -13.4250 2.00000
7 -12.6473 2.00000
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9 -10.6176 2.00000
10 -9.7239 2.00000
11 -9.4657 2.00000
12 -9.2615 2.00000
13 -9.0427 2.00000
14 -8.6134 2.00000
15 -8.4605 2.00000
16 -8.2281 2.00000
17 -7.9371 2.00000
18 -7.7729 2.00000
19 -7.1445 2.00000
20 -6.9130 2.00000
21 -6.7643 2.00000
22 -6.5770 2.00000
23 -6.3262 2.00132
24 -6.2137 2.01313
25 -5.9641 1.98587
26 -0.0288 0.00000
27 0.0434 0.00000
28 0.5328 0.00000
29 0.6498 0.00000
30 0.7182 0.00000
31 1.0824 0.00000
32 1.3640 0.00000
33 1.4879 0.00000
34 1.6311 0.00000
35 1.6480 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2062 2.00000
2 -24.0201 2.00000
3 -23.6897 2.00000
4 -23.3463 2.00000
5 -14.1184 2.00000
6 -13.4253 2.00000
7 -12.6478 2.00000
8 -11.6175 2.00000
9 -10.6173 2.00000
10 -9.7236 2.00000
11 -9.4683 2.00000
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14 -8.6138 2.00000
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19 -7.1467 2.00000
20 -6.9149 2.00000
21 -6.7649 2.00000
22 -6.5780 2.00000
23 -6.3287 2.00124
24 -6.2083 2.01437
25 -5.9692 1.99780
26 -0.0002 0.00000
27 0.1443 0.00000
28 0.5807 0.00000
29 0.6652 0.00000
30 0.7692 0.00000
31 0.9195 0.00000
32 1.2334 0.00000
33 1.4208 0.00000
34 1.6123 0.00000
35 1.6891 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0200 2.00000
3 -23.6896 2.00000
4 -23.3463 2.00000
5 -14.1181 2.00000
6 -13.4251 2.00000
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8 -11.6178 2.00000
9 -10.6156 2.00000
10 -9.7248 2.00000
11 -9.4663 2.00000
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13 -9.0425 2.00000
14 -8.6122 2.00000
15 -8.4640 2.00000
16 -8.2302 2.00000
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19 -7.1436 2.00000
20 -6.9151 2.00000
21 -6.7683 2.00000
22 -6.5766 2.00000
23 -6.3227 2.00143
24 -6.2141 2.01305
25 -5.9593 1.97354
26 -0.0104 0.00000
27 0.0707 0.00000
28 0.4990 0.00000
29 0.6564 0.00000
30 0.9500 0.00000
31 0.9718 0.00000
32 1.0694 0.00000
33 1.4030 0.00000
34 1.5605 0.00000
35 1.7028 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0201 2.00000
3 -23.6897 2.00000
4 -23.3462 2.00000
5 -14.1186 2.00000
6 -13.4250 2.00000
7 -12.6478 2.00000
8 -11.6180 2.00000
9 -10.6175 2.00000
10 -9.7245 2.00000
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23 -6.3281 2.00126
24 -6.2158 2.01267
25 -5.9648 1.98746
26 -0.0051 0.00000
27 0.1623 0.00000
28 0.4704 0.00000
29 0.6736 0.00000
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31 1.0063 0.00000
32 1.1690 0.00000
33 1.3998 0.00000
34 1.5715 0.00000
35 1.6633 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0200 2.00000
3 -23.6897 2.00000
4 -23.3462 2.00000
5 -14.1181 2.00000
6 -13.4251 2.00000
7 -12.6488 2.00000
8 -11.6176 2.00000
9 -10.6150 2.00000
10 -9.7240 2.00000
11 -9.4685 2.00000
12 -9.2623 2.00000
13 -9.0417 2.00000
14 -8.6121 2.00000
15 -8.4637 2.00000
16 -8.2294 2.00000
17 -7.9416 2.00000
18 -7.7730 2.00000
19 -7.1454 2.00000
20 -6.9157 2.00000
21 -6.7679 2.00000
22 -6.5768 2.00000
23 -6.3245 2.00137
24 -6.2080 2.01445
25 -5.9635 1.98434
26 0.0196 0.00000
27 0.1311 0.00000
28 0.5875 0.00000
29 0.7165 0.00000
30 0.8432 0.00000
31 1.0176 0.00000
32 1.1971 0.00000
33 1.2586 0.00000
34 1.4639 0.00000
35 1.5361 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0200 2.00000
3 -23.6896 2.00000
4 -23.3463 2.00000
5 -14.1183 2.00000
6 -13.4248 2.00000
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13 -9.0403 2.00000
14 -8.6106 2.00000
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18 -7.7729 2.00000
19 -7.1443 2.00000
20 -6.9127 2.00000
21 -6.7684 2.00000
22 -6.5757 2.00000
23 -6.3241 2.00139
24 -6.2154 2.01276
25 -5.9589 1.97252
26 0.0252 0.00000
27 0.1428 0.00000
28 0.5218 0.00000
29 0.6829 0.00000
30 0.8190 0.00000
31 1.0104 0.00000
32 1.1090 0.00000
33 1.2750 0.00000
34 1.4542 0.00000
35 1.7548 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2061 2.00000
2 -24.0201 2.00000
3 -23.6896 2.00000
4 -23.3464 2.00000
5 -14.1185 2.00000
6 -13.4250 2.00000
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8 -11.6176 2.00000
9 -10.6168 2.00000
10 -9.7237 2.00000
11 -9.4688 2.00000
12 -9.2634 2.00000
13 -9.0403 2.00000
14 -8.6120 2.00000
15 -8.4609 2.00000
16 -8.2288 2.00000
17 -7.9388 2.00000
18 -7.7736 2.00000
19 -7.1476 2.00000
20 -6.9126 2.00000
21 -6.7649 2.00000
22 -6.5773 2.00000
23 -6.3300 2.00121
24 -6.2096 2.01408
25 -5.9688 1.99689
26 0.0119 0.00000
27 0.2406 0.00000
28 0.6177 0.00000
29 0.6666 0.00000
30 0.8067 0.00000
31 0.9807 0.00000
32 1.1837 0.00000
33 1.2630 0.00000
34 1.3914 0.00000
35 1.5551 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0196 2.00000
3 -23.6892 2.00000
4 -23.3459 2.00000
5 -14.1181 2.00000
6 -13.4246 2.00000
7 -12.6487 2.00000
8 -11.6173 2.00000
9 -10.6143 2.00000
10 -9.7239 2.00000
11 -9.4688 2.00000
12 -9.2635 2.00000
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14 -8.6100 2.00000
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20 -6.9129 2.00000
21 -6.7676 2.00000
22 -6.5756 2.00000
23 -6.3253 2.00135
24 -6.2087 2.01428
25 -5.9626 1.98221
26 0.0513 0.00000
27 0.1983 0.00000
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31 1.0782 0.00000
32 1.1351 0.00000
33 1.2809 0.00000
34 1.4183 0.00000
35 1.5376 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 -0.039 -0.019 0.002 0.048 0.024 -0.003
-16.762 20.567 0.049 0.025 -0.003 -0.062 -0.031 0.004
-0.039 0.049 -10.244 0.015 -0.038 12.653 -0.020 0.051
-0.019 0.025 0.015 -10.253 0.065 -0.020 12.666 -0.086
0.002 -0.003 -0.038 0.065 -10.344 0.051 -0.086 12.787
0.048 -0.062 12.653 -0.020 0.051 -15.549 0.026 -0.069
0.024 -0.031 -0.020 12.666 -0.086 0.026 -15.565 0.116
-0.003 0.004 0.051 -0.086 12.787 -0.069 0.116 -15.729
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.134 0.067 -0.008 0.054 0.027 -0.003
0.577 0.140 0.125 0.063 -0.007 0.024 0.012 -0.001
0.134 0.125 2.264 -0.028 0.076 0.276 -0.020 0.052
0.067 0.063 -0.028 2.298 -0.130 -0.020 0.291 -0.089
-0.008 -0.007 0.076 -0.130 2.467 0.052 -0.089 0.414
0.054 0.024 0.276 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.414 0.015 -0.025 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 0.16019 882.56007 -41.93670 -54.16527 -59.42318 -602.58836
Hartree 725.25887 1332.97487 751.28489 -52.76636 -29.52094 -425.65311
E(xc) -204.10449 -203.58575 -204.40813 0.04315 -0.06193 -0.38320
Local -1298.70105 -2774.00009 -1303.44617 112.73426 84.63174 1011.54943
n-local 17.07685 16.38117 16.07376 0.44007 -0.65376 -0.23015
augment 6.82290 6.77317 8.14706 -0.45995 0.31637 0.70653
Kinetic 742.90008 728.37512 763.74416 -5.79211 4.71198 16.52215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0535913 -2.9883835 -3.0080696 0.0337806 0.0002828 -0.0767073
in kB -4.8923948 -4.7879204 -4.8194608 0.0541225 0.0004531 -0.1228987
external PRESSURE = -4.8332587 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
-----------------------------------------------------------------------------------------------
-.285E+02 0.169E+03 0.567E+02 0.295E+02 -.185E+03 -.647E+02 -.896E+00 0.158E+02 0.794E+01 -.167E-03 0.435E-05 0.587E-03
-.552E+02 -.369E+02 0.141E+03 0.510E+02 0.318E+02 -.158E+03 0.420E+01 0.512E+01 0.167E+02 0.365E-03 0.266E-03 0.163E-03
0.135E+02 0.527E+02 -.128E+03 -.799E+00 -.541E+02 0.138E+03 -.127E+02 0.149E+01 -.926E+01 0.838E-05 -.243E-03 0.113E-03
0.105E+03 -.165E+03 0.201E+02 -.139E+03 0.175E+03 -.326E+02 0.346E+02 -.102E+02 0.125E+02 -.627E-03 0.645E-03 0.111E-03
0.110E+03 0.134E+03 0.515E+00 -.112E+03 -.137E+03 -.715E+00 0.277E+01 0.215E+01 0.153E+00 -.361E-03 -.808E-04 0.527E-03
-.157E+03 0.657E+02 0.152E+02 0.161E+03 -.667E+02 -.146E+02 -.372E+01 0.971E+00 -.590E+00 0.760E-03 -.115E-02 0.727E-03
0.815E+02 -.269E+02 -.144E+03 -.831E+02 0.283E+02 0.147E+03 0.167E+01 -.148E+01 -.267E+01 -.875E-04 0.550E-03 -.251E-03
-.193E+02 -.144E+03 0.401E+02 0.187E+02 0.147E+03 -.401E+02 0.614E+00 -.317E+01 0.164E-01 -.163E-03 0.174E-02 0.693E-04
0.926E+01 0.439E+02 -.237E+02 -.928E+01 -.466E+02 0.254E+02 0.303E-01 0.271E+01 -.167E+01 -.496E-04 -.726E-04 0.677E-04
0.440E+02 0.132E+02 0.278E+02 -.465E+02 -.130E+02 -.298E+02 0.246E+01 -.174E+00 0.196E+01 -.496E-04 -.235E-04 0.794E-04
-.324E+02 0.298E+02 0.312E+02 0.340E+02 -.317E+02 -.334E+02 -.150E+01 0.184E+01 0.218E+01 0.796E-04 -.113E-03 -.367E-04
-.416E+02 -.214E+00 -.310E+02 0.434E+02 0.848E+00 0.334E+02 -.182E+01 -.637E+00 -.248E+01 0.705E-04 -.230E-04 0.108E-03
0.482E+02 0.218E+01 -.190E+02 -.514E+02 -.260E+01 0.194E+02 0.316E+01 0.418E+00 -.393E+00 -.313E-04 0.395E-04 0.185E-04
-.110E+02 -.116E+02 -.462E+02 0.125E+02 0.122E+02 0.489E+02 -.150E+01 -.563E+00 -.272E+01 -.373E-05 0.575E-04 0.313E-04
0.295E+02 -.235E+02 0.230E+02 -.325E+02 0.242E+02 -.239E+02 0.294E+01 -.762E+00 0.886E+00 0.866E-06 0.102E-03 0.108E-05
-.269E+02 -.270E+02 0.253E+02 0.290E+02 0.285E+02 -.272E+02 -.211E+01 -.142E+01 0.183E+01 -.569E-05 0.103E-03 -.402E-04
-.183E+02 -.285E+02 -.249E+02 0.187E+02 0.294E+02 0.276E+02 -.496E+00 -.932E+00 -.278E+01 -.257E-04 0.993E-04 0.501E-04
-.706E+02 -.553E+02 0.126E+02 0.780E+02 0.586E+02 -.144E+02 -.735E+01 -.327E+01 0.182E+01 -.496E-03 -.103E-03 0.143E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.791E+01 -.234E+02 0.142E-13 -.782E-13 0.195E-13 0.203E+02 0.790E+01 0.234E+02 -.782E-03 0.180E-02 0.247E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64865 2.53518 4.76795 0.080722 0.026263 -0.035580
5.56519 4.76489 3.53536 -0.007310 0.040996 -0.015108
3.25251 3.76986 6.70918 -0.022875 0.143872 0.120507
2.67415 6.41758 6.28627 0.028516 -0.012303 -0.008022
3.27402 2.51255 5.66184 -0.061959 -0.085692 -0.045636
5.97966 3.35785 4.27182 -0.046775 -0.030983 0.026613
2.56513 5.13773 7.32460 0.039202 -0.087086 -0.065118
5.37347 6.39678 3.63176 0.044299 -0.017787 0.013975
3.26074 1.24538 6.44115 0.007422 0.009484 -0.008814
2.10755 2.59736 4.73725 0.006967 0.001942 0.007347
6.67157 2.51041 3.27142 0.013769 -0.019050 -0.008940
6.84159 3.66547 5.44886 -0.003823 -0.003072 0.007763
1.10715 4.93629 7.50713 -0.038525 -0.008261 0.015949
3.27614 5.40639 8.60430 0.007380 0.010173 0.004472
3.99329 6.75934 3.21340 -0.029521 0.007684 -0.037633
6.37643 7.07236 2.76060 -0.011006 -0.002000 0.007462
5.57992 6.85777 5.04672 -0.021512 -0.004204 0.002661
3.55371 6.78199 6.09096 0.015029 0.030022 0.018102
-----------------------------------------------------------------------------------
total drift: 0.009688 -0.005510 0.004426
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4372192323 eV
energy without entropy= -90.4533765587 energy(sigma->0) = -90.44260501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.233 2.976 0.005 4.214
3 1.235 2.977 0.004 4.216
4 1.246 2.944 0.011 4.200
5 0.671 0.959 0.311 1.940
6 0.671 0.957 0.308 1.936
7 0.675 0.960 0.299 1.934
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 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 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.374
User time (sec): 159.514
System time (sec): 0.860
Elapsed time (sec): 160.666
Maximum memory used (kb): 886696.
Average memory used (kb): N/A
Minor page faults: 133774
Major page faults: 0
Voluntary context switches: 4164