iterations/neb0_image02_iter58_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 23:10:54
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 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.63 8 1.65
3 0.333 0.377 0.661- 5 1.64 7 1.64
4 0.281 0.635 0.601- 18 0.97 7 1.65
5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.528 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.260 0.323- 6 1.48
12 0.683 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.554 0.839- 7 1.49
15 0.387 0.677 0.358- 8 1.48
16 0.614 0.699 0.274- 8 1.49
17 0.575 0.691 0.513- 8 1.50
18 0.338 0.712 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)
0.468100070 0.236077870 0.475243530
0.544404230 0.474691510 0.374168170
0.333173070 0.376502670 0.660869400
0.281305030 0.635426190 0.600927070
0.329445680 0.244610020 0.563156740
0.595919390 0.330741840 0.431989690
0.267124150 0.516912440 0.715415810
0.528034250 0.638419340 0.380252130
0.322919080 0.122647780 0.648694500
0.212858320 0.252540490 0.469970600
0.666721330 0.259628540 0.322607030
0.683300610 0.354134000 0.550657020
0.121306330 0.497842150 0.737292380
0.340720690 0.554165750 0.839147960
0.387142340 0.676880080 0.357823090
0.613909210 0.698511390 0.274405360
0.575308290 0.690629810 0.512762170
0.338394080 0.712156080 0.615675340
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)
0.46810007 0.23607787 0.47524353
0.54440423 0.47469151 0.37416817
0.33317307 0.37650267 0.66086940
0.28130503 0.63542619 0.60092707
0.32944568 0.24461002 0.56315674
0.59591939 0.33074184 0.43198969
0.26712415 0.51691244 0.71541581
0.52803425 0.63841934 0.38025213
0.32291908 0.12264778 0.64869450
0.21285832 0.25254049 0.46997060
0.66672133 0.25962854 0.32260703
0.68330061 0.35413400 0.55065702
0.12130633 0.49784215 0.73729238
0.34072069 0.55416575 0.83914796
0.38714234 0.67688008 0.35782309
0.61390921 0.69851139 0.27440536
0.57530829 0.69062981 0.51276217
0.33839408 0.71215608 0.61567534
position of ions in cartesian coordinates (Angst):
4.68100070 2.36077870 4.75243530
5.44404230 4.74691510 3.74168170
3.33173070 3.76502670 6.60869400
2.81305030 6.35426190 6.00927070
3.29445680 2.44610020 5.63156740
5.95919390 3.30741840 4.31989690
2.67124150 5.16912440 7.15415810
5.28034250 6.38419340 3.80252130
3.22919080 1.22647780 6.48694500
2.12858320 2.52540490 4.69970600
6.66721330 2.59628540 3.22607030
6.83300610 3.54134000 5.50657020
1.21306330 4.97842150 7.37292380
3.40720690 5.54165750 8.39147960
3.87142340 6.76880080 3.57823090
6.13909210 6.98511390 2.74405360
5.75308290 6.90629810 5.12762170
3.38394080 7.12156080 6.15675340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4068 (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) : 0.3680200E+03 (-0.1429533E+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 = 910.99838342
-Hartree energ DENC = -2705.32269961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91508556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00486553
eigenvalues EBANDS = -270.29075334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.01996850 eV
energy without entropy = 368.02483402 energy(sigma->0) = 368.02159034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633847E+03 (-0.3486006E+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 = 910.99838342
-Hartree energ DENC = -2705.32269961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91508556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00409347
eigenvalues EBANDS = -633.68439056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.63529028 eV
energy without entropy = 4.63119680 energy(sigma->0) = 4.63392579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003313E+03 (-0.9999624E+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 = 910.99838342
-Hartree energ DENC = -2705.32269961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91508556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776358
eigenvalues EBANDS = -734.02931183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69596089 eV
energy without entropy = -95.71372447 energy(sigma->0) = -95.70188208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4475522E+01 (-0.4465200E+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 = 910.99838342
-Hartree energ DENC = -2705.32269961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91508556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02410504
eigenvalues EBANDS = -738.51117502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17148261 eV
energy without entropy = -100.19558765 energy(sigma->0) = -100.17951762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8699914E-01 (-0.8695587E-01)
number of electron 49.9999891 magnetization
augmentation part 2.6732848 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2705.32269961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91508556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02367280
eigenvalues EBANDS = -738.59774191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25848175 eV
energy without entropy = -100.28215455 energy(sigma->0) = -100.26637268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8610682E+01 (-0.3101646E+01)
number of electron 49.9999908 magnetization
augmentation part 2.1115926 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2808.38273797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65606084
PAW double counting = 3103.67558463 -3042.09111226
entropy T*S EENTRO = 0.01882171
eigenvalues EBANDS = -632.15795122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64779965 eV
energy without entropy = -91.66662136 energy(sigma->0) = -91.65407355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8225378E+00 (-0.1824679E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0237997 magnetization
Broyden mixing:
rms(total) = 0.48364E+00 rms(broyden)= 0.48358E+00
rms(prec ) = 0.59145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1394 1.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2834.70893922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74235865
PAW double counting = 4728.50041943 -4667.03254048
entropy T*S EENTRO = 0.01786493
eigenvalues EBANDS = -606.97795976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82526183 eV
energy without entropy = -90.84312676 energy(sigma->0) = -90.83121681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3882875E+00 (-0.5612867E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0469936 magnetization
Broyden mixing:
rms(total) = 0.16889E+00 rms(broyden)= 0.16888E+00
rms(prec ) = 0.23147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2031 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2849.83399426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97758658
PAW double counting = 5436.35363215 -5374.88812109
entropy T*S EENTRO = 0.01702169
eigenvalues EBANDS = -592.69663400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43697431 eV
energy without entropy = -90.45399600 energy(sigma->0) = -90.44264821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9066634E-01 (-0.1399821E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0502886 magnetization
Broyden mixing:
rms(total) = 0.43444E-01 rms(broyden)= 0.43421E-01
rms(prec ) = 0.87464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
2.3637 1.1070 1.1070 1.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2866.16852278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01832425
PAW double counting = 5744.27061298 -5682.86157721
entropy T*S EENTRO = 0.01682482
eigenvalues EBANDS = -577.25550465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34630797 eV
energy without entropy = -90.36313279 energy(sigma->0) = -90.35191624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6631156E-02 (-0.4595889E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0395274 magnetization
Broyden mixing:
rms(total) = 0.31814E-01 rms(broyden)= 0.31801E-01
rms(prec ) = 0.55109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.2973 2.2973 0.9111 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2875.02570452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38527101
PAW double counting = 5777.40446531 -5716.00888003
entropy T*S EENTRO = 0.01643976
eigenvalues EBANDS = -568.74480296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33967681 eV
energy without entropy = -90.35611657 energy(sigma->0) = -90.34515673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3756756E-02 (-0.7310240E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0417562 magnetization
Broyden mixing:
rms(total) = 0.14749E-01 rms(broyden)= 0.14747E-01
rms(prec ) = 0.33376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6979 1.9423 1.0379 1.1731 1.2299 1.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2876.40221858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34874094
PAW double counting = 5725.45397587 -5664.02540825
entropy T*S EENTRO = 0.01636239
eigenvalues EBANDS = -567.36842056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34343357 eV
energy without entropy = -90.35979596 energy(sigma->0) = -90.34888770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3356367E-02 (-0.6614772E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0455629 magnetization
Broyden mixing:
rms(total) = 0.12521E-01 rms(broyden)= 0.12512E-01
rms(prec ) = 0.23061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.7248 2.5644 0.9501 1.1399 1.1399 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2878.87011213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42025991
PAW double counting = 5724.11665734 -5662.67571713
entropy T*S EENTRO = 0.01641409
eigenvalues EBANDS = -564.98782663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34678994 eV
energy without entropy = -90.36320402 energy(sigma->0) = -90.35226130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2780754E-02 (-0.1192150E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0451813 magnetization
Broyden mixing:
rms(total) = 0.79400E-02 rms(broyden)= 0.79393E-02
rms(prec ) = 0.15170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
3.5516 2.4901 2.1364 0.9296 1.0910 1.0910 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2879.64437917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39835587
PAW double counting = 5703.31440724 -5641.86843855
entropy T*S EENTRO = 0.01628561
eigenvalues EBANDS = -564.19933631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34957069 eV
energy without entropy = -90.36585630 energy(sigma->0) = -90.35499923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3129076E-02 (-0.1609219E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0434841 magnetization
Broyden mixing:
rms(total) = 0.58471E-02 rms(broyden)= 0.58434E-02
rms(prec ) = 0.93588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
4.3665 2.4534 2.4534 1.0221 1.0221 1.1484 1.1484 1.0538 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.20266730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43842056
PAW double counting = 5716.79237252 -5655.34753385
entropy T*S EENTRO = 0.01616980
eigenvalues EBANDS = -562.68299611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35269977 eV
energy without entropy = -90.36886957 energy(sigma->0) = -90.35808970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2508929E-02 (-0.5119374E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0425534 magnetization
Broyden mixing:
rms(total) = 0.41206E-02 rms(broyden)= 0.41190E-02
rms(prec ) = 0.60635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
5.2546 2.6943 2.2567 1.4514 1.0714 1.0714 1.0937 1.0937 0.9032 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.68908545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44928725
PAW double counting = 5720.54969343 -5659.10791806
entropy T*S EENTRO = 0.01618704
eigenvalues EBANDS = -562.20690752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35520870 eV
energy without entropy = -90.37139573 energy(sigma->0) = -90.36060438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1113016E-02 (-0.5201422E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0440684 magnetization
Broyden mixing:
rms(total) = 0.33947E-02 rms(broyden)= 0.33917E-02
rms(prec ) = 0.47756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
5.6914 2.8207 2.6721 1.6928 1.0154 1.0154 1.1547 1.1547 1.1387 0.9771
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.59955371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43550768
PAW double counting = 5714.86914993 -5653.42374250
entropy T*S EENTRO = 0.01619912
eigenvalues EBANDS = -562.28741686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35632171 eV
energy without entropy = -90.37252083 energy(sigma->0) = -90.36172142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 833
total energy-change (2. order) :-0.9617812E-03 (-0.2227128E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0441888 magnetization
Broyden mixing:
rms(total) = 0.16187E-02 rms(broyden)= 0.16176E-02
rms(prec ) = 0.21942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
6.3066 3.0107 2.5444 1.9531 1.0026 1.0026 1.1376 1.1376 1.1087 0.9460
0.9261 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.69141947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43611848
PAW double counting = 5717.24553262 -5655.80043453
entropy T*S EENTRO = 0.01616769
eigenvalues EBANDS = -562.19678290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35728349 eV
energy without entropy = -90.37345119 energy(sigma->0) = -90.36267273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1588603E-03 (-0.3889698E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0441349 magnetization
Broyden mixing:
rms(total) = 0.12256E-02 rms(broyden)= 0.12253E-02
rms(prec ) = 0.16539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
6.5656 3.4936 2.6453 2.3459 1.5893 1.1453 1.1453 1.0856 1.0856 0.8986
0.8986 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.65755317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43388318
PAW double counting = 5716.80843458 -5655.36309209
entropy T*S EENTRO = 0.01616577
eigenvalues EBANDS = -562.22881525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35744235 eV
energy without entropy = -90.37360812 energy(sigma->0) = -90.36283094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2488485E-03 (-0.4364003E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0438479 magnetization
Broyden mixing:
rms(total) = 0.65324E-03 rms(broyden)= 0.65275E-03
rms(prec ) = 0.88085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.3280 3.9833 2.6383 2.2868 1.6302 0.9724 0.9724 1.1224 1.1224 1.0677
1.0677 0.9552 0.8722 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.65472441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43377957
PAW double counting = 5717.93858252 -5656.49348283
entropy T*S EENTRO = 0.01615368
eigenvalues EBANDS = -562.23153434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35769120 eV
energy without entropy = -90.37384488 energy(sigma->0) = -90.36307576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3763140E-04 (-0.3909754E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0437950 magnetization
Broyden mixing:
rms(total) = 0.44645E-03 rms(broyden)= 0.44638E-03
rms(prec ) = 0.60095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.5206 4.1338 2.6297 2.2885 1.9434 0.9879 0.9879 1.2063 1.2063 1.2051
1.2051 1.0079 1.0079 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.64498124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43353991
PAW double counting = 5717.93073109 -5656.48571097
entropy T*S EENTRO = 0.01616004
eigenvalues EBANDS = -562.24100227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35772883 eV
energy without entropy = -90.37388887 energy(sigma->0) = -90.36311551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.5194551E-04 (-0.1464053E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0438473 magnetization
Broyden mixing:
rms(total) = 0.36678E-03 rms(broyden)= 0.36631E-03
rms(prec ) = 0.48194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
7.6795 4.6259 2.6683 2.6683 1.9998 1.5984 0.9908 0.9908 1.1483 1.1483
1.1241 1.1241 0.9345 0.9345 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.63022385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43301991
PAW double counting = 5717.36052226 -5655.91538474
entropy T*S EENTRO = 0.01616912
eigenvalues EBANDS = -562.25541811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35778078 eV
energy without entropy = -90.37394990 energy(sigma->0) = -90.36317049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1571092E-04 (-0.2809807E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0438752 magnetization
Broyden mixing:
rms(total) = 0.29400E-03 rms(broyden)= 0.29395E-03
rms(prec ) = 0.37462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
7.8137 4.7478 2.7296 2.7296 1.9960 1.8384 1.0204 1.0204 1.0711 1.0711
1.0574 1.0574 1.0083 1.0083 0.9241 0.9241 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.62400312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43269288
PAW double counting = 5717.23526191 -5655.79012762
entropy T*S EENTRO = 0.01616472
eigenvalues EBANDS = -562.26131988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35779649 eV
energy without entropy = -90.37396121 energy(sigma->0) = -90.36318473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2920324E-05 (-0.1061754E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0438752 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99838342
-Hartree energ DENC = -2881.62526908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43276464
PAW double counting = 5717.28086898 -5655.83577690
entropy T*S EENTRO = 0.01616170
eigenvalues EBANDS = -562.26008338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35779941 eV
energy without entropy = -90.37396112 energy(sigma->0) = -90.36318665
--------------------------------------------------------------------------------------------------------
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 -79.6253 2 -79.6289 3 -79.6952 4 -79.6686 5 -93.1303
6 -93.0549 7 -93.0439 8 -92.6789 9 -39.6574 10 -39.6387
11 -39.6013 12 -39.5931 13 -39.6179 14 -39.7125 15 -39.6622
16 -39.5563 17 -39.6875 18 -44.0572
E-fermi : -5.7345 XC(G=0): -2.6445 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2367 2.00000
2 -23.9939 2.00000
3 -23.6480 2.00000
4 -23.3144 2.00000
5 -14.0438 2.00000
6 -13.4482 2.00000
7 -12.5844 2.00000
8 -11.5473 2.00000
9 -10.4901 2.00000
10 -9.8681 2.00000
11 -9.4394 2.00000
12 -9.3277 2.00000
13 -8.9336 2.00000
14 -8.5721 2.00000
15 -8.5067 2.00000
16 -8.1916 2.00000
17 -7.8048 2.00000
18 -7.5700 2.00000
19 -7.1151 2.00000
20 -6.9086 2.00000
21 -6.8323 2.00000
22 -6.4105 2.00002
23 -6.2929 2.00057
24 -6.1421 2.01413
25 -5.8973 1.98713
26 -0.0078 0.00000
27 0.0878 0.00000
28 0.5911 0.00000
29 0.6331 0.00000
30 0.7131 0.00000
31 1.1951 0.00000
32 1.3595 0.00000
33 1.5227 0.00000
34 1.5817 0.00000
35 1.7818 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9944 2.00000
3 -23.6484 2.00000
4 -23.3149 2.00000
5 -14.0440 2.00000
6 -13.4485 2.00000
7 -12.5849 2.00000
8 -11.5479 2.00000
9 -10.4895 2.00000
10 -9.8684 2.00000
11 -9.4408 2.00000
12 -9.3288 2.00000
13 -8.9336 2.00000
14 -8.5725 2.00000
15 -8.5063 2.00000
16 -8.1918 2.00000
17 -7.8058 2.00000
18 -7.5704 2.00000
19 -7.1173 2.00000
20 -6.9100 2.00000
21 -6.8336 2.00000
22 -6.4117 2.00002
23 -6.2945 2.00055
24 -6.1376 2.01521
25 -5.9015 1.99696
26 0.0497 0.00000
27 0.1876 0.00000
28 0.5261 0.00000
29 0.6987 0.00000
30 0.7416 0.00000
31 0.9572 0.00000
32 1.3018 0.00000
33 1.4629 0.00000
34 1.6361 0.00000
35 1.7570 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2373 2.00000
2 -23.9944 2.00000
3 -23.6483 2.00000
4 -23.3149 2.00000
5 -14.0433 2.00000
6 -13.4482 2.00000
7 -12.5871 2.00000
8 -11.5480 2.00000
9 -10.4867 2.00000
10 -9.8676 2.00000
11 -9.4392 2.00000
12 -9.3327 2.00000
13 -8.9330 2.00000
14 -8.5723 2.00000
15 -8.5108 2.00000
16 -8.1930 2.00000
17 -7.8073 2.00000
18 -7.5694 2.00000
19 -7.1158 2.00000
20 -6.9063 2.00000
21 -6.8297 2.00000
22 -6.4163 2.00002
23 -6.2923 2.00058
24 -6.1422 2.01409
25 -5.8913 1.97150
26 -0.0222 0.00000
27 0.1315 0.00000
28 0.4971 0.00000
29 0.6488 0.00000
30 0.9806 0.00000
31 1.0095 0.00000
32 1.1241 0.00000
33 1.5437 0.00000
34 1.5951 0.00000
35 1.6580 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2373 2.00000
2 -23.9944 2.00000
3 -23.6484 2.00000
4 -23.3148 2.00000
5 -14.0441 2.00000
6 -13.4483 2.00000
7 -12.5850 2.00000
8 -11.5481 2.00000
9 -10.4899 2.00000
10 -9.8688 2.00000
11 -9.4408 2.00000
12 -9.3275 2.00000
13 -8.9338 2.00000
14 -8.5720 2.00000
15 -8.5070 2.00000
16 -8.1920 2.00000
17 -7.8060 2.00000
18 -7.5709 2.00000
19 -7.1175 2.00000
20 -6.9064 2.00000
21 -6.8335 2.00000
22 -6.4123 2.00002
23 -6.2936 2.00056
24 -6.1427 2.01398
25 -5.8987 1.99031
26 0.0584 0.00000
27 0.1739 0.00000
28 0.4941 0.00000
29 0.6835 0.00000
30 0.7212 0.00000
31 1.0735 0.00000
32 1.2528 0.00000
33 1.4673 0.00000
34 1.6231 0.00000
35 1.6966 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9944 2.00000
3 -23.6484 2.00000
4 -23.3148 2.00000
5 -14.0433 2.00000
6 -13.4482 2.00000
7 -12.5871 2.00000
8 -11.5478 2.00000
9 -10.4858 2.00000
10 -9.8675 2.00000
11 -9.4402 2.00000
12 -9.3334 2.00000
13 -8.9324 2.00000
14 -8.5721 2.00000
15 -8.5101 2.00000
16 -8.1926 2.00000
17 -7.8077 2.00000
18 -7.5691 2.00000
19 -7.1170 2.00000
20 -6.9075 2.00000
21 -6.8302 2.00000
22 -6.4167 2.00002
23 -6.2934 2.00056
24 -6.1367 2.01543
25 -5.8950 1.98119
26 0.0128 0.00000
27 0.2098 0.00000
28 0.5867 0.00000
29 0.6444 0.00000
30 0.8395 0.00000
31 1.0727 0.00000
32 1.1897 0.00000
33 1.3445 0.00000
34 1.5141 0.00000
35 1.6076 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2370 2.00000
2 -23.9944 2.00000
3 -23.6484 2.00000
4 -23.3150 2.00000
5 -14.0433 2.00000
6 -13.4481 2.00000
7 -12.5872 2.00000
8 -11.5482 2.00000
9 -10.4862 2.00000
10 -9.8681 2.00000
11 -9.4402 2.00000
12 -9.3322 2.00000
13 -8.9326 2.00000
14 -8.5715 2.00000
15 -8.5108 2.00000
16 -8.1928 2.00000
17 -7.8079 2.00000
18 -7.5695 2.00000
19 -7.1172 2.00000
20 -6.9037 2.00000
21 -6.8301 2.00000
22 -6.4174 2.00002
23 -6.2925 2.00058
24 -6.1420 2.01415
25 -5.8914 1.97198
26 0.0420 0.00000
27 0.1895 0.00000
28 0.4668 0.00000
29 0.6907 0.00000
30 0.8391 0.00000
31 1.0336 0.00000
32 1.2130 0.00000
33 1.4202 0.00000
34 1.5316 0.00000
35 1.6970 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9944 2.00000
3 -23.6483 2.00000
4 -23.3149 2.00000
5 -14.0440 2.00000
6 -13.4484 2.00000
7 -12.5851 2.00000
8 -11.5480 2.00000
9 -10.4890 2.00000
10 -9.8687 2.00000
11 -9.4418 2.00000
12 -9.3281 2.00000
13 -8.9332 2.00000
14 -8.5718 2.00000
15 -8.5061 2.00000
16 -8.1917 2.00000
17 -7.8066 2.00000
18 -7.5706 2.00000
19 -7.1191 2.00000
20 -6.9073 2.00000
21 -6.8338 2.00000
22 -6.4127 2.00002
23 -6.2945 2.00055
24 -6.1373 2.01529
25 -5.9020 1.99801
26 0.0745 0.00000
27 0.2700 0.00000
28 0.5813 0.00000
29 0.6407 0.00000
30 0.8503 0.00000
31 0.9725 0.00000
32 1.2055 0.00000
33 1.3319 0.00000
34 1.4812 0.00000
35 1.6871 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2368 2.00000
2 -23.9939 2.00000
3 -23.6479 2.00000
4 -23.3146 2.00000
5 -14.0431 2.00000
6 -13.4479 2.00000
7 -12.5869 2.00000
8 -11.5476 2.00000
9 -10.4851 2.00000
10 -9.8677 2.00000
11 -9.4409 2.00000
12 -9.3325 2.00000
13 -8.9316 2.00000
14 -8.5709 2.00000
15 -8.5095 2.00000
16 -8.1922 2.00000
17 -7.8080 2.00000
18 -7.5686 2.00000
19 -7.1182 2.00000
20 -6.9045 2.00000
21 -6.8295 2.00000
22 -6.4174 2.00002
23 -6.2929 2.00057
24 -6.1361 2.01559
25 -5.8946 1.98041
26 0.0648 0.00000
27 0.2549 0.00000
28 0.5647 0.00000
29 0.6032 0.00000
30 0.9397 0.00000
31 1.1239 0.00000
32 1.1894 0.00000
33 1.3432 0.00000
34 1.4906 0.00000
35 1.6793 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
13.668 -16.746 -0.048 -0.022 0.006 0.060 0.027 -0.008
-16.746 20.548 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.241 0.011 -0.037 12.649 -0.015 0.049
-0.022 0.028 0.011 -10.239 0.060 -0.015 12.647 -0.080
0.006 -0.008 -0.037 0.060 -10.330 0.049 -0.080 12.768
0.060 -0.077 12.649 -0.015 0.049 -15.542 0.020 -0.066
0.027 -0.035 -0.015 12.647 -0.080 0.020 -15.539 0.108
-0.008 0.010 0.049 -0.080 12.768 -0.066 0.108 -15.703
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.167 0.075 -0.021 0.068 0.030 -0.008
0.568 0.140 0.156 0.071 -0.019 0.031 0.014 -0.004
0.167 0.156 2.272 -0.022 0.071 0.285 -0.015 0.050
0.075 0.071 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.021 -0.019 0.071 -0.119 2.447 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.050 -0.083 0.407 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 -30.32322 1071.82497 -130.50546 -55.97174 -37.37497 -588.75971
Hartree 731.35491 1463.39232 686.89301 -59.66263 -26.95066 -434.54276
E(xc) -204.34978 -203.37520 -204.45010 0.10704 0.01735 -0.26908
Local -1287.02542 -3079.06462 -1152.25695 124.40762 65.80768 1015.03138
n-local 17.32886 16.28705 15.69066 0.14025 -0.35014 -0.10947
augment 7.56369 5.99346 8.24253 -0.63865 -0.05018 0.23766
Kinetic 755.02954 714.34741 766.11203 -8.24022 -1.23924 7.99542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8883508 -3.0615439 -2.7412318 0.1416601 -0.1401625 -0.4165600
in kB -4.6276501 -4.9051362 -4.3919394 0.2269646 -0.2245652 -0.6674030
external PRESSURE = -4.6415752 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.190E+03 0.629E+02 0.384E+02 -.210E+03 -.718E+02 -.245E+01 0.197E+02 0.891E+01 0.266E-03 -.535E-03 0.187E-03
-.550E+02 -.431E+02 0.136E+03 0.481E+02 0.393E+02 -.149E+03 0.677E+01 0.389E+01 0.132E+02 0.512E-03 0.385E-03 0.533E-03
0.173E+02 0.522E+02 -.138E+03 -.369E+01 -.536E+02 0.147E+03 -.137E+02 0.147E+01 -.880E+01 0.186E-04 -.191E-03 0.378E-03
0.102E+03 -.142E+03 0.394E+02 -.124E+03 0.133E+03 -.680E+02 0.217E+02 0.864E+01 0.286E+02 -.181E-03 0.520E-03 0.207E-03
0.117E+03 0.134E+03 -.546E+01 -.120E+03 -.136E+03 0.522E+01 0.252E+01 0.206E+01 0.233E+00 -.268E-03 -.329E-03 0.218E-03
-.165E+03 0.634E+02 0.228E+02 0.168E+03 -.640E+02 -.226E+02 -.362E+01 0.568E+00 -.221E+00 0.648E-03 -.809E-03 0.359E-03
0.849E+02 -.360E+02 -.150E+03 -.865E+02 0.376E+02 0.153E+03 0.160E+01 -.167E+01 -.305E+01 -.114E-03 0.369E-03 0.202E-04
-.276E+02 -.144E+03 0.467E+02 0.273E+02 0.148E+03 -.471E+02 0.583E+00 -.381E+01 0.376E+00 -.456E-04 0.119E-02 0.919E-04
0.113E+02 0.422E+02 -.265E+02 -.114E+02 -.448E+02 0.283E+02 0.131E+00 0.257E+01 -.181E+01 -.400E-04 -.896E-04 0.318E-04
0.446E+02 0.136E+02 0.276E+02 -.470E+02 -.134E+02 -.296E+02 0.244E+01 -.162E+00 0.196E+01 -.627E-04 -.549E-04 0.309E-04
-.335E+02 0.258E+02 0.346E+02 0.350E+02 -.274E+02 -.370E+02 -.152E+01 0.153E+01 0.238E+01 0.775E-04 -.113E-03 -.866E-05
-.430E+02 0.165E+01 -.309E+02 0.448E+02 -.118E+01 0.334E+02 -.183E+01 -.491E+00 -.249E+01 0.773E-04 -.483E-04 0.492E-04
0.485E+02 0.750E+00 -.203E+02 -.516E+02 -.120E+01 0.208E+02 0.313E+01 0.374E+00 -.459E+00 -.368E-04 0.651E-05 0.282E-04
-.119E+02 -.147E+02 -.470E+02 0.134E+02 0.155E+02 0.497E+02 -.157E+01 -.769E+00 -.264E+01 0.276E-05 0.398E-04 0.494E-04
0.286E+02 -.254E+02 0.243E+02 -.318E+02 0.262E+02 -.248E+02 0.310E+01 -.813E+00 0.458E+00 0.194E-04 0.136E-03 0.224E-04
-.244E+02 -.259E+02 0.307E+02 0.262E+02 0.271E+02 -.330E+02 -.180E+01 -.126E+01 0.221E+01 0.208E-05 0.127E-03 -.669E-05
-.249E+02 -.289E+02 -.243E+02 0.258E+02 0.299E+02 0.269E+02 -.100E+01 -.105E+01 -.264E+01 -.255E-04 0.109E-03 0.291E-05
-.433E+02 -.888E+02 -.176E+02 0.482E+02 0.956E+02 0.187E+02 -.486E+01 -.675E+01 -.106E+01 -.127E-03 -.103E-03 -.750E-05
-----------------------------------------------------------------------------------------------
-.959E+01 -.241E+02 -.352E+02 -.568E-13 -.142E-12 -.711E-14 0.959E+01 0.240E+02 0.352E+02 0.724E-03 0.604E-03 0.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68100 2.36078 4.75244 0.026437 0.076112 0.019180
5.44404 4.74692 3.74168 -0.076693 0.068238 -0.025713
3.33173 3.76503 6.60869 -0.075146 0.033397 0.041592
2.81305 6.35426 6.00927 -0.138172 -0.033419 0.046823
3.29446 2.44610 5.63157 -0.017420 -0.057731 -0.003697
5.95919 3.30742 4.31990 -0.039099 -0.050272 -0.001787
2.67124 5.16912 7.15416 0.014879 0.018188 -0.088599
5.28034 6.38419 3.80252 0.295427 -0.008159 -0.014150
3.22919 1.22648 6.48694 -0.007748 0.039493 -0.042776
2.12858 2.52540 4.69971 0.065272 0.001396 0.056666
6.66721 2.59629 3.22607 0.023236 -0.025100 0.018467
6.83301 3.54134 5.50657 -0.008655 -0.019527 -0.012561
1.21306 4.97842 7.37292 0.014992 -0.073996 0.034054
3.40721 5.54166 8.39148 -0.013018 0.025925 0.046418
3.87142 6.76880 3.57823 -0.125938 0.027438 -0.074711
6.13909 6.98511 2.74405 0.033878 0.017165 -0.045879
5.75308 6.90630 5.12762 -0.065911 -0.017741 -0.018986
3.38394 7.12156 6.15675 0.093680 -0.021405 0.065657
-----------------------------------------------------------------------------------
total drift: -0.003371 -0.029610 0.002336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3577994111 eV
energy without entropy= -90.3739611158 energy(sigma->0) = -90.36318665
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.005 4.211
2 1.232 2.981 0.005 4.217
3 1.234 2.977 0.005 4.216
4 1.243 2.952 0.010 4.205
5 0.671 0.954 0.306 1.931
6 0.671 0.957 0.308 1.936
7 0.673 0.961 0.300 1.933
8 0.687 0.980 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.324
User time (sec): 160.444
System time (sec): 0.880
Elapsed time (sec): 161.466
Maximum memory used (kb): 889680.
Average memory used (kb): N/A
Minor page faults: 165832
Major page faults: 0
Voluntary context switches: 4964