./iterations/neb0_image04_iter219_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 06:43:05
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 0.258 0.489- 6 1.63 5 1.64
2 0.551 0.503 0.422- 6 1.63 8 1.64
3 0.290 0.348 0.677- 7 1.64 5 1.65
4 0.262 0.583 0.559- 18 0.97 7 1.65
5 0.326 0.229 0.570- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.594 0.348 0.446- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.247 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.572 0.664 0.400- 15 1.49 16 1.49 17 1.49 2 1.64
9 0.342 0.103 0.647- 5 1.49
10 0.217 0.216 0.468- 5 1.49
11 0.647 0.291 0.320- 6 1.48
12 0.697 0.344 0.552- 6 1.48
13 0.106 0.515 0.751- 7 1.50
14 0.344 0.558 0.804- 7 1.49
15 0.444 0.734 0.427- 8 1.49
16 0.614 0.691 0.259- 8 1.49
17 0.681 0.715 0.490- 8 1.49
18 0.211 0.665 0.545- 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)
0.465227050 0.258253410 0.488858350
0.550643020 0.503337000 0.421913470
0.289587610 0.348279270 0.677213410
0.262197100 0.582921170 0.559221400
0.325727570 0.229194940 0.569536280
0.594113780 0.348463200 0.445809700
0.247368450 0.504817870 0.703836580
0.572386100 0.664446210 0.400026260
0.342298910 0.103355340 0.647424770
0.216664820 0.215934640 0.468246330
0.646978200 0.291370620 0.320453350
0.697042250 0.344428490 0.552287130
0.105665040 0.515015820 0.750855260
0.344357830 0.557735500 0.804113390
0.443981650 0.734279700 0.427156540
0.613791640 0.691357240 0.259190760
0.680576310 0.714796680 0.489935500
0.211478680 0.664530740 0.544979700
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)
0.46522705 0.25825341 0.48885835
0.55064302 0.50333700 0.42191347
0.28958761 0.34827927 0.67721341
0.26219710 0.58292117 0.55922140
0.32572757 0.22919494 0.56953628
0.59411378 0.34846320 0.44580970
0.24736845 0.50481787 0.70383658
0.57238610 0.66444621 0.40002626
0.34229891 0.10335534 0.64742477
0.21666482 0.21593464 0.46824633
0.64697820 0.29137062 0.32045335
0.69704225 0.34442849 0.55228713
0.10566504 0.51501582 0.75085526
0.34435783 0.55773550 0.80411339
0.44398165 0.73427970 0.42715654
0.61379164 0.69135724 0.25919076
0.68057631 0.71479668 0.48993550
0.21147868 0.66453074 0.54497970
position of ions in cartesian coordinates (Angst):
4.65227050 2.58253410 4.88858350
5.50643020 5.03337000 4.21913470
2.89587610 3.48279270 6.77213410
2.62197100 5.82921170 5.59221400
3.25727570 2.29194940 5.69536280
5.94113780 3.48463200 4.45809700
2.47368450 5.04817870 7.03836580
5.72386100 6.64446210 4.00026260
3.42298910 1.03355340 6.47424770
2.16664820 2.15934640 4.68246330
6.46978200 2.91370620 3.20453350
6.97042250 3.44428490 5.52287130
1.05665040 5.15015820 7.50855260
3.44357830 5.57735500 8.04113390
4.43981650 7.34279700 4.27156540
6.13791640 6.91357240 2.59190760
6.80576310 7.14796680 4.89935500
2.11478680 6.64530740 5.44979700
--------------------------------------------------------------------------------------------------------
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 4070 (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) : 0.3686566E+03 (-0.1429334E+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 = 908.90102097
-Hartree energ DENC = -2701.98307693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87260794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00370529
eigenvalues EBANDS = -270.85507792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.65658677 eV
energy without entropy = 368.66029205 energy(sigma->0) = 368.65782186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3669538E+03 (-0.3553518E+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 = 908.90102097
-Hartree energ DENC = -2701.98307693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87260794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341481
eigenvalues EBANDS = -637.81601268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.70277210 eV
energy without entropy = 1.69935729 energy(sigma->0) = 1.70163383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9774351E+02 (-0.9745175E+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 = 908.90102097
-Hartree energ DENC = -2701.98307693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87260794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02615389
eigenvalues EBANDS = -735.58225895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04073509 eV
energy without entropy = -96.06688897 energy(sigma->0) = -96.04945305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4276548E+01 (-0.4267724E+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 = 908.90102097
-Hartree energ DENC = -2701.98307693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87260794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02975374
eigenvalues EBANDS = -739.86240633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31728262 eV
energy without entropy = -100.34703636 energy(sigma->0) = -100.32720053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8325158E-01 (-0.8321747E-01)
number of electron 50.0000071 magnetization
augmentation part 2.6842316 magnetization
Broyden mixing:
rms(total) = 0.22385E+01 rms(broyden)= 0.22374E+01
rms(prec ) = 0.27518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2701.98307693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87260794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02964060
eigenvalues EBANDS = -739.94554477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40053420 eV
energy without entropy = -100.43017480 energy(sigma->0) = -100.41041440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8720277E+01 (-0.3117010E+01)
number of electron 50.0000057 magnetization
augmentation part 2.1201709 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2806.31923850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63861122
PAW double counting = 3123.18204964 -3061.61990207
entropy T*S EENTRO = 0.02597528
eigenvalues EBANDS = -632.12392537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68025763 eV
energy without entropy = -91.70623291 energy(sigma->0) = -91.68891606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8688276E+00 (-0.1778878E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0373063 magnetization
Broyden mixing:
rms(total) = 0.48422E+00 rms(broyden)= 0.48414E+00
rms(prec ) = 0.59562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1183 1.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2833.20631546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75496060
PAW double counting = 4763.81404313 -4702.37529433
entropy T*S EENTRO = 0.02629863
eigenvalues EBANDS = -606.36129475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81143003 eV
energy without entropy = -90.83772866 energy(sigma->0) = -90.82019624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4132545E+00 (-0.5510064E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0559244 magnetization
Broyden mixing:
rms(total) = 0.17481E+00 rms(broyden)= 0.17478E+00
rms(prec ) = 0.24158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
2.1374 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2849.46899860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04765879
PAW double counting = 5499.55461222 -5438.13211508
entropy T*S EENTRO = 0.02476728
eigenvalues EBANDS = -590.96027234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39817556 eV
energy without entropy = -90.42294284 energy(sigma->0) = -90.40643132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9127822E-01 (-0.1511410E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0642554 magnetization
Broyden mixing:
rms(total) = 0.54321E-01 rms(broyden)= 0.54259E-01
rms(prec ) = 0.10559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
2.2608 1.1327 1.1327 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2864.25326196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98394934
PAW double counting = 5814.25715806 -5752.88428632
entropy T*S EENTRO = 0.02646159
eigenvalues EBANDS = -576.97309021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30689734 eV
energy without entropy = -90.33335893 energy(sigma->0) = -90.31571787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1297131E-01 (-0.3521316E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0562340 magnetization
Broyden mixing:
rms(total) = 0.34272E-01 rms(broyden)= 0.34263E-01
rms(prec ) = 0.70453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.1855 1.7637 1.0507 1.0507 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2870.64928297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28008382
PAW double counting = 5856.02023584 -5794.66627448
entropy T*S EENTRO = 0.02504842
eigenvalues EBANDS = -570.83990883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29392603 eV
energy without entropy = -90.31897445 energy(sigma->0) = -90.30227550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1719421E-02 (-0.1104717E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0516118 magnetization
Broyden mixing:
rms(total) = 0.21440E-01 rms(broyden)= 0.21417E-01
rms(prec ) = 0.47139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
2.3969 2.3969 1.0669 1.0669 0.8375 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2875.33218670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40566990
PAW double counting = 5827.47690128 -5766.10362823
entropy T*S EENTRO = 0.02445948
eigenvalues EBANDS = -566.30303335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29564545 eV
energy without entropy = -90.32010493 energy(sigma->0) = -90.30379861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3032439E-02 (-0.2794158E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0533912 magnetization
Broyden mixing:
rms(total) = 0.13681E-01 rms(broyden)= 0.13647E-01
rms(prec ) = 0.29813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.5375 2.5375 1.1842 1.1842 0.9776 0.7519 0.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2878.21744542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46566949
PAW double counting = 5798.04326800 -5736.64761526
entropy T*S EENTRO = 0.02537752
eigenvalues EBANDS = -563.50410439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29867789 eV
energy without entropy = -90.32405541 energy(sigma->0) = -90.30713706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3131386E-02 (-0.2109610E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0552926 magnetization
Broyden mixing:
rms(total) = 0.10400E-01 rms(broyden)= 0.10391E-01
rms(prec ) = 0.20241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
3.2251 2.3743 1.9734 1.1612 1.1612 0.9625 0.7447 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2879.56174795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47807525
PAW double counting = 5784.55489963 -5723.14641419
entropy T*S EENTRO = 0.02478131
eigenvalues EBANDS = -562.18757551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30180928 eV
energy without entropy = -90.32659059 energy(sigma->0) = -90.31006971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4421328E-02 (-0.2772750E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0534695 magnetization
Broyden mixing:
rms(total) = 0.57608E-02 rms(broyden)= 0.57555E-02
rms(prec ) = 0.10412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
4.0837 2.4829 2.1096 1.1426 1.1426 0.9615 0.8627 0.7133 0.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2881.75759932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52736284
PAW double counting = 5790.20244850 -5728.79617904
entropy T*S EENTRO = 0.02493176
eigenvalues EBANDS = -560.04336751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30623060 eV
energy without entropy = -90.33116237 energy(sigma->0) = -90.31454119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1405005E-02 (-0.3367903E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0532702 magnetization
Broyden mixing:
rms(total) = 0.47802E-02 rms(broyden)= 0.47793E-02
rms(prec ) = 0.81359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
4.3218 2.4817 2.3925 1.1487 1.1487 1.1658 1.1658 0.9319 0.7378 0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2881.91022230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51706842
PAW double counting = 5786.25350411 -5724.84514911
entropy T*S EENTRO = 0.02486236
eigenvalues EBANDS = -559.88387125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30763561 eV
energy without entropy = -90.33249797 energy(sigma->0) = -90.31592306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.2626476E-02 (-0.1068328E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0544326 magnetization
Broyden mixing:
rms(total) = 0.44664E-02 rms(broyden)= 0.44620E-02
rms(prec ) = 0.64948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
5.3463 2.6743 2.1538 1.5722 1.1018 1.1018 0.9728 0.9728 0.9380 0.7337
0.7337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.06323038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50911771
PAW double counting = 5784.55861410 -5723.14884424
entropy T*S EENTRO = 0.02495168
eigenvalues EBANDS = -559.72704311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31026208 eV
energy without entropy = -90.33521376 energy(sigma->0) = -90.31857931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.6999897E-03 (-0.1709479E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0542047 magnetization
Broyden mixing:
rms(total) = 0.38357E-02 rms(broyden)= 0.38353E-02
rms(prec ) = 0.52502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
5.6613 2.8947 2.2099 1.9396 1.1714 1.1714 1.0116 0.8924 0.7317 0.7317
0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.05685843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50414406
PAW double counting = 5783.62918720 -5722.22015210
entropy T*S EENTRO = 0.02489046
eigenvalues EBANDS = -559.72834542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31096207 eV
energy without entropy = -90.33585253 energy(sigma->0) = -90.31925889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.6563244E-03 (-0.1842556E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0540754 magnetization
Broyden mixing:
rms(total) = 0.16755E-02 rms(broyden)= 0.16738E-02
rms(prec ) = 0.24956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
6.2147 3.0270 2.4240 1.5433 1.5433 1.0137 1.0137 1.1710 1.1710 0.7366
0.7366 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.09600948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50297202
PAW double counting = 5785.44529403 -5724.03600059
entropy T*S EENTRO = 0.02491115
eigenvalues EBANDS = -559.68895769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31161840 eV
energy without entropy = -90.33652955 energy(sigma->0) = -90.31992212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3911900E-03 (-0.9243308E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0537054 magnetization
Broyden mixing:
rms(total) = 0.11560E-02 rms(broyden)= 0.11542E-02
rms(prec ) = 0.15720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7612
6.7589 3.3562 2.4583 2.1538 0.9733 0.9733 1.3740 1.1482 1.1482 0.7358
0.7358 0.9674 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.12737834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50522752
PAW double counting = 5787.13447446 -5725.72562814
entropy T*S EENTRO = 0.02488852
eigenvalues EBANDS = -559.65976578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31200959 eV
energy without entropy = -90.33689811 energy(sigma->0) = -90.32030576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1891948E-03 (-0.1562812E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0537132 magnetization
Broyden mixing:
rms(total) = 0.99433E-03 rms(broyden)= 0.99422E-03
rms(prec ) = 0.12835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
7.3276 3.9520 2.5907 2.3063 1.0382 1.0382 1.2101 1.2101 0.7357 0.7357
1.1501 1.0526 1.0526 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.10882930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50386554
PAW double counting = 5786.41593924 -5725.00680694
entropy T*S EENTRO = 0.02488410
eigenvalues EBANDS = -559.67742359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31219878 eV
energy without entropy = -90.33708288 energy(sigma->0) = -90.32049348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8846638E-04 (-0.1357170E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0537212 magnetization
Broyden mixing:
rms(total) = 0.42142E-03 rms(broyden)= 0.42114E-03
rms(prec ) = 0.57163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
7.5718 4.4376 2.5214 2.5214 1.9723 1.0232 1.0232 1.1644 1.1644 1.1489
1.1489 1.1843 0.7356 0.7356 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.10059303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50343400
PAW double counting = 5785.79455268 -5724.38540472
entropy T*S EENTRO = 0.02487880
eigenvalues EBANDS = -559.68532715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31228725 eV
energy without entropy = -90.33716605 energy(sigma->0) = -90.32058018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5096529E-04 (-0.1240050E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0537633 magnetization
Broyden mixing:
rms(total) = 0.30689E-03 rms(broyden)= 0.30644E-03
rms(prec ) = 0.38637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
7.7234 4.6382 2.6656 2.6656 1.9580 1.0365 1.0365 1.1967 1.1967 1.3230
1.1341 1.1341 0.7359 0.7359 0.8707 0.8707 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.09190559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50323703
PAW double counting = 5785.27442734 -5723.86528600
entropy T*S EENTRO = 0.02488329
eigenvalues EBANDS = -559.69386645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31233822 eV
energy without entropy = -90.33722150 energy(sigma->0) = -90.32063264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7424413E-05 (-0.2205477E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0537633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.90102097
-Hartree energ DENC = -2882.09058563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50314996
PAW double counting = 5785.16492825 -5723.75570334
entropy T*S EENTRO = 0.02488307
eigenvalues EBANDS = -559.69519010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31234564 eV
energy without entropy = -90.33722871 energy(sigma->0) = -90.32064000
--------------------------------------------------------------------------------------------------------
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 -79.6804 2 -79.6108 3 -79.5760 4 -79.5492 5 -93.0873
6 -93.0079 7 -92.9397 8 -92.6279 9 -39.6029 10 -39.5578
11 -39.6008 12 -39.6009 13 -39.5242 14 -39.4294 15 -39.5792
16 -39.5399 17 -39.6005 18 -43.9439
E-fermi : -5.6881 XC(G=0): -2.6640 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9625 2.00000
3 -23.5904 2.00000
4 -23.2902 2.00000
5 -14.1169 2.00000
6 -13.3914 2.00000
7 -12.5162 2.00000
8 -11.4734 2.00000
9 -10.4302 2.00000
10 -9.8557 2.00000
11 -9.3654 2.00000
12 -9.3103 2.00000
13 -8.7837 2.00000
14 -8.6862 2.00000
15 -8.4085 2.00000
16 -8.0659 2.00000
17 -7.8380 2.00000
18 -7.2851 2.00000
19 -7.1903 2.00000
20 -7.1185 2.00000
21 -6.6935 2.00000
22 -6.3809 2.00001
23 -6.1827 2.00261
24 -5.8808 2.04190
25 -5.8384 1.95310
26 -0.0831 0.00000
27 0.1967 0.00000
28 0.4917 0.00000
29 0.6516 0.00000
30 0.9724 0.00000
31 1.1566 0.00000
32 1.4057 0.00000
33 1.5043 0.00000
34 1.6132 0.00000
35 1.8005 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1811 2.00000
2 -23.9629 2.00000
3 -23.5908 2.00000
4 -23.2908 2.00000
5 -14.1171 2.00000
6 -13.3916 2.00000
7 -12.5166 2.00000
8 -11.4744 2.00000
9 -10.4287 2.00000
10 -9.8568 2.00000
11 -9.3664 2.00000
12 -9.3126 2.00000
13 -8.7836 2.00000
14 -8.6846 2.00000
15 -8.4090 2.00000
16 -8.0673 2.00000
17 -7.8388 2.00000
18 -7.2848 2.00000
19 -7.1903 2.00000
20 -7.1204 2.00000
21 -6.6949 2.00000
22 -6.3830 2.00001
23 -6.1837 2.00255
24 -5.8770 2.03678
25 -5.8446 1.97088
26 0.1166 0.00000
27 0.2412 0.00000
28 0.4790 0.00000
29 0.5700 0.00000
30 0.9047 0.00000
31 1.0207 0.00000
32 1.3432 0.00000
33 1.4422 0.00000
34 1.6611 0.00000
35 1.6934 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9629 2.00000
3 -23.5909 2.00000
4 -23.2909 2.00000
5 -14.1167 2.00000
6 -13.3917 2.00000
7 -12.5179 2.00000
8 -11.4742 2.00000
9 -10.4254 2.00000
10 -9.8585 2.00000
11 -9.3720 2.00000
12 -9.3102 2.00000
13 -8.7831 2.00000
14 -8.6803 2.00000
15 -8.4106 2.00000
16 -8.0675 2.00000
17 -7.8430 2.00000
18 -7.2808 2.00000
19 -7.1945 2.00000
20 -7.1193 2.00000
21 -6.6936 2.00000
22 -6.3779 2.00001
23 -6.1873 2.00235
24 -5.8817 2.04296
25 -5.8355 1.94422
26 -0.0062 0.00000
27 0.2636 0.00000
28 0.4893 0.00000
29 0.6927 0.00000
30 0.8794 0.00000
31 1.0404 0.00000
32 1.1330 0.00000
33 1.5766 0.00000
34 1.7402 0.00000
35 1.7645 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9629 2.00000
3 -23.5908 2.00000
4 -23.2908 2.00000
5 -14.1171 2.00000
6 -13.3916 2.00000
7 -12.5167 2.00000
8 -11.4741 2.00000
9 -10.4302 2.00000
10 -9.8563 2.00000
11 -9.3656 2.00000
12 -9.3111 2.00000
13 -8.7839 2.00000
14 -8.6865 2.00000
15 -8.4089 2.00000
16 -8.0673 2.00000
17 -7.8385 2.00000
18 -7.2856 2.00000
19 -7.1904 2.00000
20 -7.1198 2.00000
21 -6.6943 2.00000
22 -6.3813 2.00001
23 -6.1837 2.00255
24 -5.8808 2.04183
25 -5.8400 1.95808
26 -0.0294 0.00000
27 0.2220 0.00000
28 0.5550 0.00000
29 0.6955 0.00000
30 0.7210 0.00000
31 1.2438 0.00000
32 1.3522 0.00000
33 1.4484 0.00000
34 1.6052 0.00000
35 1.6582 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9629 2.00000
3 -23.5909 2.00000
4 -23.2909 2.00000
5 -14.1167 2.00000
6 -13.3917 2.00000
7 -12.5178 2.00000
8 -11.4744 2.00000
9 -10.4235 2.00000
10 -9.8591 2.00000
11 -9.3723 2.00000
12 -9.3121 2.00000
13 -8.7825 2.00000
14 -8.6781 2.00000
15 -8.4107 2.00000
16 -8.0684 2.00000
17 -7.8433 2.00000
18 -7.2799 2.00000
19 -7.1939 2.00000
20 -7.1206 2.00000
21 -6.6942 2.00000
22 -6.3794 2.00001
23 -6.1876 2.00234
24 -5.8772 2.03708
25 -5.8405 1.95941
26 0.1811 0.00000
27 0.3187 0.00000
28 0.5232 0.00000
29 0.5758 0.00000
30 0.8328 0.00000
31 1.0224 0.00000
32 1.2045 0.00000
33 1.3864 0.00000
34 1.4472 0.00000
35 1.7305 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9630 2.00000
3 -23.5908 2.00000
4 -23.2908 2.00000
5 -14.1167 2.00000
6 -13.3916 2.00000
7 -12.5180 2.00000
8 -11.4741 2.00000
9 -10.4250 2.00000
10 -9.8587 2.00000
11 -9.3717 2.00000
12 -9.3106 2.00000
13 -8.7827 2.00000
14 -8.6799 2.00000
15 -8.4106 2.00000
16 -8.0684 2.00000
17 -7.8429 2.00000
18 -7.2808 2.00000
19 -7.1938 2.00000
20 -7.1197 2.00000
21 -6.6933 2.00000
22 -6.3776 2.00001
23 -6.1878 2.00233
24 -5.8811 2.04230
25 -5.8364 1.94706
26 0.0149 0.00000
27 0.3167 0.00000
28 0.5116 0.00000
29 0.6963 0.00000
30 0.8578 0.00000
31 0.9814 0.00000
32 1.3029 0.00000
33 1.4282 0.00000
34 1.5445 0.00000
35 1.6365 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9629 2.00000
3 -23.5907 2.00000
4 -23.2909 2.00000
5 -14.1171 2.00000
6 -13.3916 2.00000
7 -12.5167 2.00000
8 -11.4743 2.00000
9 -10.4283 2.00000
10 -9.8570 2.00000
11 -9.3661 2.00000
12 -9.3131 2.00000
13 -8.7833 2.00000
14 -8.6842 2.00000
15 -8.4090 2.00000
16 -8.0681 2.00000
17 -7.8386 2.00000
18 -7.2844 2.00000
19 -7.1900 2.00000
20 -7.1209 2.00000
21 -6.6948 2.00000
22 -6.3826 2.00001
23 -6.1839 2.00254
24 -5.8760 2.03531
25 -5.8455 1.97334
26 0.1123 0.00000
27 0.2722 0.00000
28 0.5587 0.00000
29 0.6723 0.00000
30 0.9415 0.00000
31 0.9591 0.00000
32 1.2420 0.00000
33 1.3583 0.00000
34 1.5081 0.00000
35 1.6405 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1806 2.00000
2 -23.9626 2.00000
3 -23.5904 2.00000
4 -23.2905 2.00000
5 -14.1165 2.00000
6 -13.3915 2.00000
7 -12.5176 2.00000
8 -11.4741 2.00000
9 -10.4230 2.00000
10 -9.8590 2.00000
11 -9.3719 2.00000
12 -9.3121 2.00000
13 -8.7818 2.00000
14 -8.6776 2.00000
15 -8.4102 2.00000
16 -8.0688 2.00000
17 -7.8428 2.00000
18 -7.2791 2.00000
19 -7.1927 2.00000
20 -7.1204 2.00000
21 -6.6934 2.00000
22 -6.3784 2.00001
23 -6.1875 2.00234
24 -5.8760 2.03542
25 -5.8409 1.96062
26 0.1660 0.00000
27 0.3593 0.00000
28 0.5803 0.00000
29 0.6008 0.00000
30 0.8845 0.00000
31 1.0671 0.00000
32 1.1529 0.00000
33 1.3410 0.00000
34 1.5099 0.00000
35 1.6341 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 -0.030 -0.019 0.004 0.038 0.023 -0.005
-16.762 20.568 0.039 0.024 -0.005 -0.049 -0.030 0.006
-0.030 0.039 -10.250 0.021 -0.054 12.660 -0.028 0.072
-0.019 0.024 0.021 -10.244 0.059 -0.028 12.652 -0.078
0.004 -0.005 -0.054 0.059 -10.341 0.072 -0.078 12.782
0.038 -0.049 12.660 -0.028 0.072 -15.557 0.037 -0.097
0.023 -0.030 -0.028 12.652 -0.078 0.037 -15.546 0.105
-0.005 0.006 0.072 -0.078 12.782 -0.097 0.105 -15.721
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.107 0.062 -0.013 0.043 0.025 -0.006
0.583 0.141 0.098 0.060 -0.013 0.019 0.012 -0.003
0.107 0.098 2.288 -0.046 0.111 0.289 -0.029 0.074
0.062 0.060 -0.046 2.287 -0.117 -0.029 0.283 -0.080
-0.013 -0.013 0.111 -0.117 2.476 0.074 -0.080 0.414
0.043 0.019 0.289 -0.029 0.074 0.041 -0.008 0.021
0.025 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.006 -0.003 0.074 -0.080 0.414 0.021 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 230.30224 1015.99466 -337.39794 -41.72136 -153.00991 -580.57573
Hartree 975.40601 1413.78701 492.91034 -19.72176 -96.67757 -421.44205
E(xc) -204.44238 -203.47206 -204.58006 -0.11960 -0.16034 -0.33359
Local -1794.15562 -2972.67403 -749.60593 51.53427 242.16323 990.68693
n-local 16.26218 15.86886 16.24695 -0.46771 -0.14362 0.57570
augment 7.90173 6.09496 8.09694 0.70669 0.35825 0.32734
Kinetic 758.24193 714.21631 764.45597 9.92179 7.01766 10.39530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9508598 -2.6512389 -2.3406757 0.1323285 -0.4523053 -0.3660915
in kB -4.7278007 -4.2477549 -3.7501775 0.2120137 -0.7246734 -0.5865435
external PRESSURE = -4.2419110 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.162E+03 0.633E+02 0.471E+02 -.174E+03 -.709E+02 -.171E+01 0.124E+02 0.771E+01 -.200E-03 -.144E-02 -.171E-03
-.511E+02 -.618E+02 0.754E+02 0.375E+02 0.610E+02 -.759E+02 0.135E+02 0.826E+00 0.442E+00 0.323E-03 0.308E-04 0.753E-04
0.659E+02 0.842E+02 -.164E+03 -.643E+02 -.918E+02 0.180E+03 -.165E+01 0.749E+01 -.159E+02 -.342E-03 0.356E-03 0.283E-03
0.648E+02 -.118E+03 0.772E+02 -.409E+02 0.100E+03 -.998E+02 -.240E+02 0.186E+02 0.224E+02 -.395E-04 -.236E-03 0.117E-02
0.874E+02 0.152E+03 0.474E+01 -.896E+02 -.155E+03 -.528E+01 0.206E+01 0.307E+01 0.629E+00 0.861E-03 -.256E-03 -.547E-03
-.157E+03 0.684E+02 0.392E+02 0.161E+03 -.694E+02 -.398E+02 -.395E+01 0.963E+00 0.605E+00 -.479E-03 -.214E-02 0.435E-03
0.734E+02 -.713E+02 -.155E+03 -.743E+02 0.738E+02 0.157E+03 0.946E+00 -.255E+01 -.169E+01 -.193E-03 -.201E-04 0.575E-03
-.502E+02 -.144E+03 0.460E+02 0.507E+02 0.148E+03 -.467E+02 -.488E+00 -.348E+01 0.683E+00 0.101E-03 0.162E-02 -.133E-03
0.264E+01 0.448E+02 -.242E+02 -.227E+01 -.474E+02 0.258E+02 -.356E+00 0.267E+01 -.166E+01 0.247E-04 -.917E-04 -.176E-04
0.398E+02 0.205E+02 0.308E+02 -.420E+02 -.207E+02 -.328E+02 0.228E+01 0.272E+00 0.213E+01 0.184E-04 -.636E-04 -.240E-04
-.282E+02 0.228E+02 0.413E+02 0.294E+02 -.242E+02 -.443E+02 -.116E+01 0.126E+01 0.275E+01 0.369E-04 -.241E-03 -.667E-04
-.434E+02 0.905E+01 -.274E+02 0.457E+02 -.917E+01 0.299E+02 -.222E+01 0.812E-01 -.228E+01 0.892E-04 -.136E-03 0.809E-04
0.439E+02 -.845E+01 -.265E+02 -.467E+02 0.859E+01 0.276E+02 0.294E+01 -.206E+00 -.961E+00 0.489E-04 -.237E-04 0.112E-04
-.185E+02 -.224E+02 -.436E+02 0.204E+02 0.235E+02 0.457E+02 -.207E+01 -.110E+01 -.210E+01 -.638E-04 0.160E-04 -.221E-04
0.178E+02 -.350E+02 0.640E+01 -.205E+02 0.364E+02 -.580E+01 0.274E+01 -.143E+01 -.586E+00 -.261E-04 0.235E-03 0.256E-04
-.152E+02 -.188E+02 0.393E+02 0.161E+02 0.193E+02 -.423E+02 -.853E+00 -.568E+00 0.291E+01 0.314E-04 0.190E-03 -.874E-04
-.319E+02 -.252E+02 -.169E+02 0.341E+02 0.262E+02 0.188E+02 -.223E+01 -.104E+01 -.184E+01 -.166E-05 0.152E-03 0.852E-05
0.576E+02 -.888E+02 0.193E+02 -.618E+02 0.956E+02 -.208E+02 0.420E+01 -.695E+01 0.145E+01 -.175E-03 0.349E-03 0.618E-04
-----------------------------------------------------------------------------------------------
0.120E+02 -.303E+02 -.147E+02 -.213E-13 0.142E-13 -.426E-13 -.120E+02 0.303E+02 0.147E+02 0.139E-04 -.170E-02 0.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65227 2.58253 4.88858 -0.082369 -0.065168 0.097566
5.50643 5.03337 4.21913 -0.041763 0.060363 -0.049669
2.89588 3.48279 6.77213 -0.014786 -0.097504 -0.097084
2.62197 5.82921 5.59221 -0.081048 0.210390 -0.123482
3.25728 2.29195 5.69536 -0.155849 0.091032 0.080624
5.94114 3.48463 4.45810 0.065092 0.012686 -0.006276
2.47368 5.04818 7.03837 0.030222 -0.131242 0.073235
5.72386 6.64446 4.00026 0.020051 0.105712 -0.092187
3.42299 1.03355 6.47425 0.010383 0.037541 -0.012358
2.16665 2.15935 4.68246 0.046554 0.029643 0.066523
6.46978 2.91371 3.20453 0.063664 -0.081843 -0.217058
6.97042 3.44428 5.52287 0.084404 -0.041343 0.178666
1.05665 5.15016 7.50855 0.100848 -0.068298 0.063632
3.44358 5.57735 8.04113 -0.098869 0.007461 0.004589
4.43982 7.34280 4.27157 0.048321 0.060297 0.017624
6.13792 6.91357 2.59191 0.004494 -0.028094 -0.039858
6.80576 7.14797 4.89936 -0.037207 -0.000760 0.056322
2.11479 6.64531 5.44980 0.037859 -0.100872 -0.000810
-----------------------------------------------------------------------------------
total drift: 0.000791 -0.002386 0.008841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3123456397 eV
energy without entropy= -90.3372287087 energy(sigma->0) = -90.32064000
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.223
2 1.231 2.988 0.004 4.223
3 1.234 2.976 0.005 4.214
4 1.244 2.951 0.010 4.205
5 0.669 0.951 0.307 1.928
6 0.670 0.971 0.323 1.963
7 0.674 0.959 0.302 1.935
8 0.686 0.981 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 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 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.10
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): 161.781
User time (sec): 160.945
System time (sec): 0.836
Elapsed time (sec): 161.997
Maximum memory used (kb): 894784.
Average memory used (kb): N/A
Minor page faults: 149606
Major page faults: 0
Voluntary context switches: 4379