./iterations/neb0_image01_iter165_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:11:12
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 0.253 0.477- 6 1.64 5 1.64
2 0.556 0.477 0.354- 6 1.64 8 1.64
3 0.325 0.377 0.671- 5 1.64 7 1.64
4 0.267 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.537 0.640 0.364- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.326 0.125 0.644- 5 1.49
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.494 0.750- 7 1.48
14 0.328 0.540 0.860- 7 1.49
15 0.399 0.675 0.322- 8 1.49
16 0.637 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.355 0.679 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465086900 0.253068190 0.476649370
0.556348920 0.476516370 0.353967700
0.325218280 0.377310340 0.670524460
0.267146100 0.642234250 0.628598310
0.327425570 0.251136410 0.565947390
0.597742460 0.335516820 0.427390540
0.256972360 0.513657240 0.732096120
0.537434560 0.639539960 0.363615660
0.325776220 0.124640440 0.643849910
0.211038080 0.259870480 0.473658630
0.667253010 0.251390800 0.327204150
0.684050000 0.366294390 0.544813090
0.111240620 0.493637270 0.750468690
0.328133800 0.540106130 0.860105720
0.398921010 0.675302510 0.322429390
0.636976330 0.707190430 0.276020140
0.558241740 0.686039840 0.504780670
0.355079990 0.679065990 0.608937960
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)
0.46508690 0.25306819 0.47664937
0.55634892 0.47651637 0.35396770
0.32521828 0.37731034 0.67052446
0.26714610 0.64223425 0.62859831
0.32742557 0.25113641 0.56594739
0.59774246 0.33551682 0.42739054
0.25697236 0.51365724 0.73209612
0.53743456 0.63953996 0.36361566
0.32577622 0.12464044 0.64384991
0.21103808 0.25987048 0.47365863
0.66725301 0.25139080 0.32720415
0.68405000 0.36629439 0.54481309
0.11124062 0.49363727 0.75046869
0.32813380 0.54010613 0.86010572
0.39892101 0.67530251 0.32242939
0.63697633 0.70719043 0.27602014
0.55824174 0.68603984 0.50478067
0.35507999 0.67906599 0.60893796
position of ions in cartesian coordinates (Angst):
4.65086900 2.53068190 4.76649370
5.56348920 4.76516370 3.53967700
3.25218280 3.77310340 6.70524460
2.67146100 6.42234250 6.28598310
3.27425570 2.51136410 5.65947390
5.97742460 3.35516820 4.27390540
2.56972360 5.13657240 7.32096120
5.37434560 6.39539960 3.63615660
3.25776220 1.24640440 6.43849910
2.11038080 2.59870480 4.73658630
6.67253010 2.51390800 3.27204150
6.84050000 3.66294390 5.44813090
1.11240620 4.93637270 7.50468690
3.28133800 5.40106130 8.60105720
3.98921010 6.75302510 3.22429390
6.36976330 7.07190430 2.76020140
5.58241740 6.86039840 5.04780670
3.55079990 6.79065990 6.08937960
--------------------------------------------------------------------------------------------------------
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 1336
Maximum index for augmentation-charges 4066 (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) : 0.3658889E+03 (-0.1430012E+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 = 842.31634789
-Hartree energ DENC = -2636.56255022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86801737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00125514
eigenvalues EBANDS = -272.45901350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.88887467 eV
energy without entropy = 365.88761953 energy(sigma->0) = 365.88845629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626933E+03 (-0.3498028E+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 = 842.31634789
-Hartree energ DENC = -2636.56255022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86801737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00325221
eigenvalues EBANDS = -635.15431795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19556729 eV
energy without entropy = 3.19231508 energy(sigma->0) = 3.19448322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9879482E+02 (-0.9844606E+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 = 842.31634789
-Hartree energ DENC = -2636.56255022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86801737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02250872
eigenvalues EBANDS = -733.96839786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59925610 eV
energy without entropy = -95.62176483 energy(sigma->0) = -95.60675901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4630132E+01 (-0.4619107E+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 = 842.31634789
-Hartree energ DENC = -2636.56255022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86801737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02994611
eigenvalues EBANDS = -738.60596728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22938813 eV
energy without entropy = -100.25933424 energy(sigma->0) = -100.23937017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9334678E-01 (-0.9329484E-01)
number of electron 49.9999893 magnetization
augmentation part 2.6717128 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22235E+01
rms(prec ) = 0.27342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2636.56255022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86801737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02953773
eigenvalues EBANDS = -738.69890567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32273491 eV
energy without entropy = -100.35227264 energy(sigma->0) = -100.33258082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8634921E+01 (-0.3095991E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1084761 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.12999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2739.45946891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64193770
PAW double counting = 3109.48534335 -3047.89997715
entropy T*S EENTRO = 0.02659945
eigenvalues EBANDS = -632.43374717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68781365 eV
energy without entropy = -91.71441310 energy(sigma->0) = -91.69668013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8072659E+00 (-0.1831657E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0218747 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.58915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1400 1.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2765.60737717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73778307
PAW double counting = 4738.99263868 -4677.51839309
entropy T*S EENTRO = 0.02503350
eigenvalues EBANDS = -607.46173179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88054770 eV
energy without entropy = -90.90558121 energy(sigma->0) = -90.88889221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757694E+00 (-0.5550772E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0447133 magnetization
Broyden mixing:
rms(total) = 0.16639E+00 rms(broyden)= 0.16637E+00
rms(prec ) = 0.22529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1991 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2780.50272301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98185088
PAW double counting = 5463.84596531 -5402.37365828
entropy T*S EENTRO = 0.02180246
eigenvalues EBANDS = -593.42951477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50477832 eV
energy without entropy = -90.52658078 energy(sigma->0) = -90.51204581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8139761E-01 (-0.1308567E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0482666 magnetization
Broyden mixing:
rms(total) = 0.42382E-01 rms(broyden)= 0.42360E-01
rms(prec ) = 0.83267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.3861 1.1122 1.1122 1.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2796.14609897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99705458
PAW double counting = 5767.59214961 -5706.17485731
entropy T*S EENTRO = 0.02041904
eigenvalues EBANDS = -578.66354675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42338072 eV
energy without entropy = -90.44379976 energy(sigma->0) = -90.43018706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4513758E-02 (-0.4772413E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0371923 magnetization
Broyden mixing:
rms(total) = 0.32612E-01 rms(broyden)= 0.32597E-01
rms(prec ) = 0.54311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.2542 2.2542 0.9300 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2804.69528834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36603717
PAW double counting = 5806.01639565 -5744.61497412
entropy T*S EENTRO = 0.01959060
eigenvalues EBANDS = -570.46212701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41886696 eV
energy without entropy = -90.43845756 energy(sigma->0) = -90.42539716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4227710E-02 (-0.8728248E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0414020 magnetization
Broyden mixing:
rms(total) = 0.11644E-01 rms(broyden)= 0.11641E-01
rms(prec ) = 0.30546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.6527 1.9744 1.0039 1.2291 1.2064 1.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2805.24947380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28984015
PAW double counting = 5746.94547223 -5685.50769864
entropy T*S EENTRO = 0.01934436
eigenvalues EBANDS = -569.87207806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42309467 eV
energy without entropy = -90.44243902 energy(sigma->0) = -90.42954279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3117634E-02 (-0.6124345E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0442419 magnetization
Broyden mixing:
rms(total) = 0.12876E-01 rms(broyden)= 0.12869E-01
rms(prec ) = 0.22980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
2.6110 2.6110 0.9538 1.1358 1.1358 1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2807.89291205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37923085
PAW double counting = 5753.06888271 -5691.62337148
entropy T*S EENTRO = 0.01893061
eigenvalues EBANDS = -567.32847202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42621230 eV
energy without entropy = -90.44514291 energy(sigma->0) = -90.43252251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2549777E-02 (-0.1494459E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0424088 magnetization
Broyden mixing:
rms(total) = 0.77638E-02 rms(broyden)= 0.77622E-02
rms(prec ) = 0.14706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
3.2539 2.5827 1.9315 0.9287 1.0912 1.0912 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2808.88115058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37680620
PAW double counting = 5737.68645350 -5676.23856597
entropy T*S EENTRO = 0.01878411
eigenvalues EBANDS = -566.34258843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42876208 eV
energy without entropy = -90.44754619 energy(sigma->0) = -90.43502345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3321785E-02 (-0.1646545E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0409195 magnetization
Broyden mixing:
rms(total) = 0.74633E-02 rms(broyden)= 0.74599E-02
rms(prec ) = 0.10628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
4.2724 2.4216 2.4216 1.1608 1.1608 1.0385 0.8768 0.9604 0.9604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.37247325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41456443
PAW double counting = 5747.23493733 -5685.78690722
entropy T*S EENTRO = 0.01854049
eigenvalues EBANDS = -564.89224474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43208386 eV
energy without entropy = -90.45062436 energy(sigma->0) = -90.43826403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1422057E-02 (-0.2867241E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0402737 magnetization
Broyden mixing:
rms(total) = 0.55572E-02 rms(broyden)= 0.55564E-02
rms(prec ) = 0.78647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7015
4.7115 2.4972 2.4972 1.0606 1.0606 1.1350 1.1350 1.0493 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.81997692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42643764
PAW double counting = 5748.88254338 -5687.43614932
entropy T*S EENTRO = 0.01843732
eigenvalues EBANDS = -564.45629712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43350592 eV
energy without entropy = -90.45194324 energy(sigma->0) = -90.43965169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1352273E-02 (-0.1123036E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0424817 magnetization
Broyden mixing:
rms(total) = 0.39283E-02 rms(broyden)= 0.39220E-02
rms(prec ) = 0.55117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
5.6739 2.6897 2.6897 1.6848 1.0407 1.0407 1.0954 1.0954 1.0073 1.0073
0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.71753977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41117489
PAW double counting = 5742.93843746 -5681.48804967
entropy T*S EENTRO = 0.01847434
eigenvalues EBANDS = -564.54885455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43485819 eV
energy without entropy = -90.45333254 energy(sigma->0) = -90.44101631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8386531E-03 (-0.1607316E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0423105 magnetization
Broyden mixing:
rms(total) = 0.32814E-02 rms(broyden)= 0.32812E-02
rms(prec ) = 0.40925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
6.2391 2.9011 2.2458 2.2458 1.0051 1.0051 1.0861 1.0861 1.0646 1.0646
0.9686 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.80223364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41054595
PAW double counting = 5743.71871892 -5682.26973321
entropy T*S EENTRO = 0.01848571
eigenvalues EBANDS = -564.46297968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43569685 eV
energy without entropy = -90.45418256 energy(sigma->0) = -90.44185875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2641560E-03 (-0.4159079E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0423709 magnetization
Broyden mixing:
rms(total) = 0.24470E-02 rms(broyden)= 0.24469E-02
rms(prec ) = 0.31168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
6.9532 3.6132 2.5701 2.1139 1.7837 1.0696 1.0696 1.1265 1.1265 1.0432
1.0432 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.73426615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40506265
PAW double counting = 5743.33242847 -5681.88246188
entropy T*S EENTRO = 0.01844639
eigenvalues EBANDS = -564.52666956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43596100 eV
energy without entropy = -90.45440739 energy(sigma->0) = -90.44210980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2672469E-03 (-0.1241879E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0415733 magnetization
Broyden mixing:
rms(total) = 0.84473E-03 rms(broyden)= 0.84211E-03
rms(prec ) = 0.10614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
7.0962 3.8992 2.5853 2.1762 1.5387 1.0508 1.0508 1.1011 1.1011 1.1369
1.1369 0.9581 0.8545 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.80977230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40977989
PAW double counting = 5748.30657336 -5686.85766680
entropy T*S EENTRO = 0.01840120
eigenvalues EBANDS = -564.45504269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43622825 eV
energy without entropy = -90.45462945 energy(sigma->0) = -90.44236198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2633717E-04 (-0.2057856E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0416236 magnetization
Broyden mixing:
rms(total) = 0.87050E-03 rms(broyden)= 0.87030E-03
rms(prec ) = 0.10599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
7.3120 3.9273 2.6309 2.1278 1.6892 1.0920 1.0920 1.1794 1.1794 1.1768
1.1768 0.9795 0.8534 0.8018 0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.79591939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40887140
PAW double counting = 5747.40750021 -5685.95845307
entropy T*S EENTRO = 0.01842068
eigenvalues EBANDS = -564.46817351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43625459 eV
energy without entropy = -90.45467527 energy(sigma->0) = -90.44239481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3941562E-04 (-0.9674407E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0416300 magnetization
Broyden mixing:
rms(total) = 0.86245E-03 rms(broyden)= 0.86232E-03
rms(prec ) = 0.10873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
7.4654 4.2266 2.5441 2.5441 2.0904 1.0979 1.0979 1.0755 1.0755 1.1703
1.1703 1.1746 0.9102 0.9102 0.9117 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.80162229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40952367
PAW double counting = 5746.79382240 -5685.34504316
entropy T*S EENTRO = 0.01843958
eigenvalues EBANDS = -564.46291330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43629400 eV
energy without entropy = -90.45473359 energy(sigma->0) = -90.44244053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2468970E-04 (-0.4866111E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0416062 magnetization
Broyden mixing:
rms(total) = 0.52070E-03 rms(broyden)= 0.52064E-03
rms(prec ) = 0.65967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8975
7.6357 4.5429 2.7275 2.7275 2.1477 1.4740 1.0753 1.0753 1.1336 1.1336
1.1003 1.1003 0.9667 0.9667 0.8678 0.8678 0.7152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.78942895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40903554
PAW double counting = 5746.10652459 -5684.65766934
entropy T*S EENTRO = 0.01843369
eigenvalues EBANDS = -564.47471331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43631869 eV
energy without entropy = -90.45475238 energy(sigma->0) = -90.44246326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5002744E-05 (-0.9986575E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0416062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.31634789
-Hartree energ DENC = -2810.77861387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40841584
PAW double counting = 5745.79346052 -5684.34435224
entropy T*S EENTRO = 0.01842371
eigenvalues EBANDS = -564.48515676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43632370 eV
energy without entropy = -90.45474741 energy(sigma->0) = -90.44246493
--------------------------------------------------------------------------------------------------------
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 -79.7195 2 -79.7478 3 -79.6851 4 -79.5867 5 -93.1292
6 -93.1293 7 -92.9487 8 -92.9016 9 -39.6716 10 -39.6645
11 -39.6748 12 -39.6612 13 -39.5981 14 -39.5637 15 -39.8078
16 -39.8569 17 -39.9554 18 -43.8476
E-fermi : -5.8243 XC(G=0): -2.6560 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0125 2.00000
3 -23.6919 2.00000
4 -23.3725 2.00000
5 -14.1356 2.00000
6 -13.4266 2.00000
7 -12.6436 2.00000
8 -11.6193 2.00000
9 -10.6212 2.00000
10 -9.7382 2.00000
11 -9.4810 2.00000
12 -9.2595 2.00000
13 -9.0515 2.00000
14 -8.6174 2.00000
15 -8.4669 2.00000
16 -8.2256 2.00000
17 -7.9549 2.00000
18 -7.7874 2.00000
19 -7.1398 2.00000
20 -6.9229 2.00000
21 -6.7591 2.00000
22 -6.5743 2.00000
23 -6.3262 2.00222
24 -6.2060 2.02125
25 -5.9826 1.97576
26 -0.0233 0.00000
27 0.0467 0.00000
28 0.5294 0.00000
29 0.6477 0.00000
30 0.7167 0.00000
31 1.0839 0.00000
32 1.3678 0.00000
33 1.4911 0.00000
34 1.6366 0.00000
35 1.6550 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0131 2.00000
3 -23.6923 2.00000
4 -23.3730 2.00000
5 -14.1358 2.00000
6 -13.4269 2.00000
7 -12.6441 2.00000
8 -11.6196 2.00000
9 -10.6208 2.00000
10 -9.7379 2.00000
11 -9.4834 2.00000
12 -9.2599 2.00000
13 -9.0513 2.00000
14 -8.6178 2.00000
15 -8.4669 2.00000
16 -8.2253 2.00000
17 -7.9560 2.00000
18 -7.7881 2.00000
19 -7.1421 2.00000
20 -6.9247 2.00000
21 -6.7597 2.00000
22 -6.5753 2.00000
23 -6.3282 2.00212
24 -6.2008 2.02294
25 -5.9880 1.98923
26 0.0053 0.00000
27 0.1476 0.00000
28 0.5797 0.00000
29 0.6623 0.00000
30 0.7657 0.00000
31 0.9193 0.00000
32 1.2343 0.00000
33 1.4269 0.00000
34 1.6198 0.00000
35 1.6962 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0131 2.00000
3 -23.6923 2.00000
4 -23.3730 2.00000
5 -14.1355 2.00000
6 -13.4267 2.00000
7 -12.6450 2.00000
8 -11.6200 2.00000
9 -10.6192 2.00000
10 -9.7390 2.00000
11 -9.4816 2.00000
12 -9.2602 2.00000
13 -9.0513 2.00000
14 -8.6162 2.00000
15 -8.4705 2.00000
16 -8.2276 2.00000
17 -7.9590 2.00000
18 -7.7875 2.00000
19 -7.1387 2.00000
20 -6.9252 2.00000
21 -6.7636 2.00000
22 -6.5735 2.00000
23 -6.3225 2.00241
24 -6.2060 2.02125
25 -5.9782 1.96372
26 -0.0050 0.00000
27 0.0704 0.00000
28 0.4968 0.00000
29 0.6543 0.00000
30 0.9511 0.00000
31 0.9699 0.00000
32 1.0769 0.00000
33 1.4111 0.00000
34 1.5625 0.00000
35 1.7098 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2143 2.00000
2 -24.0131 2.00000
3 -23.6923 2.00000
4 -23.3730 2.00000
5 -14.1359 2.00000
6 -13.4266 2.00000
7 -12.6441 2.00000
8 -11.6201 2.00000
9 -10.6210 2.00000
10 -9.7387 2.00000
11 -9.4822 2.00000
12 -9.2614 2.00000
13 -9.0499 2.00000
14 -8.6162 2.00000
15 -8.4676 2.00000
16 -8.2272 2.00000
17 -7.9562 2.00000
18 -7.7879 2.00000
19 -7.1412 2.00000
20 -6.9216 2.00000
21 -6.7602 2.00000
22 -6.5743 2.00000
23 -6.3279 2.00213
24 -6.2082 2.02054
25 -5.9833 1.97753
26 0.0006 0.00000
27 0.1660 0.00000
28 0.4657 0.00000
29 0.6706 0.00000
30 0.7784 0.00000
31 1.0014 0.00000
32 1.1725 0.00000
33 1.4066 0.00000
34 1.5801 0.00000
35 1.6654 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0130 2.00000
3 -23.6924 2.00000
4 -23.3729 2.00000
5 -14.1355 2.00000
6 -13.4267 2.00000
7 -12.6452 2.00000
8 -11.6197 2.00000
9 -10.6185 2.00000
10 -9.7383 2.00000
11 -9.4837 2.00000
12 -9.2602 2.00000
13 -9.0506 2.00000
14 -8.6162 2.00000
15 -8.4702 2.00000
16 -8.2269 2.00000
17 -7.9594 2.00000
18 -7.7875 2.00000
19 -7.1406 2.00000
20 -6.9259 2.00000
21 -6.7632 2.00000
22 -6.5738 2.00000
23 -6.3238 2.00234
24 -6.2002 2.02315
25 -5.9827 1.97587
26 0.0237 0.00000
27 0.1324 0.00000
28 0.5820 0.00000
29 0.7166 0.00000
30 0.8453 0.00000
31 1.0235 0.00000
32 1.1976 0.00000
33 1.2599 0.00000
34 1.4645 0.00000
35 1.5432 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2142 2.00000
2 -24.0130 2.00000
3 -23.6923 2.00000
4 -23.3730 2.00000
5 -14.1356 2.00000
6 -13.4264 2.00000
7 -12.6453 2.00000
8 -11.6200 2.00000
9 -10.6188 2.00000
10 -9.7391 2.00000
11 -9.4823 2.00000
12 -9.2618 2.00000
13 -9.0492 2.00000
14 -8.6145 2.00000
15 -8.4708 2.00000
16 -8.2287 2.00000
17 -7.9596 2.00000
18 -7.7875 2.00000
19 -7.1394 2.00000
20 -6.9228 2.00000
21 -6.7638 2.00000
22 -6.5727 2.00000
23 -6.3237 2.00235
24 -6.2075 2.02079
25 -5.9778 1.96266
26 0.0311 0.00000
27 0.1418 0.00000
28 0.5193 0.00000
29 0.6783 0.00000
30 0.8249 0.00000
31 1.0118 0.00000
32 1.1079 0.00000
33 1.2882 0.00000
34 1.4572 0.00000
35 1.7493 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2140 2.00000
2 -24.0131 2.00000
3 -23.6923 2.00000
4 -23.3731 2.00000
5 -14.1359 2.00000
6 -13.4266 2.00000
7 -12.6443 2.00000
8 -11.6197 2.00000
9 -10.6204 2.00000
10 -9.7380 2.00000
11 -9.4840 2.00000
12 -9.2615 2.00000
13 -9.0492 2.00000
14 -8.6160 2.00000
15 -8.4673 2.00000
16 -8.2264 2.00000
17 -7.9567 2.00000
18 -7.7882 2.00000
19 -7.1430 2.00000
20 -6.9225 2.00000
21 -6.7597 2.00000
22 -6.5746 2.00000
23 -6.3293 2.00207
24 -6.2022 2.02247
25 -5.9876 1.98833
26 0.0173 0.00000
27 0.2439 0.00000
28 0.6114 0.00000
29 0.6646 0.00000
30 0.8093 0.00000
31 0.9842 0.00000
32 1.1844 0.00000
33 1.2623 0.00000
34 1.3920 0.00000
35 1.5633 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2138 2.00000
2 -24.0126 2.00000
3 -23.6919 2.00000
4 -23.3726 2.00000
5 -14.1354 2.00000
6 -13.4262 2.00000
7 -12.6451 2.00000
8 -11.6194 2.00000
9 -10.6179 2.00000
10 -9.7381 2.00000
11 -9.4840 2.00000
12 -9.2614 2.00000
13 -9.0482 2.00000
14 -8.6139 2.00000
15 -8.4702 2.00000
16 -8.2275 2.00000
17 -7.9596 2.00000
18 -7.7870 2.00000
19 -7.1407 2.00000
20 -6.9231 2.00000
21 -6.7630 2.00000
22 -6.5726 2.00000
23 -6.3243 2.00232
24 -6.2010 2.02287
25 -5.9818 1.97368
26 0.0561 0.00000
27 0.1986 0.00000
28 0.5761 0.00000
29 0.6631 0.00000
30 0.9482 0.00000
31 1.0843 0.00000
32 1.1404 0.00000
33 1.2843 0.00000
34 1.4213 0.00000
35 1.5348 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
13.685 -16.768 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.768 20.576 0.050 0.025 -0.003 -0.063 -0.031 0.003
-0.039 0.050 -10.251 0.015 -0.038 12.663 -0.020 0.051
-0.019 0.025 0.015 -10.260 0.064 -0.020 12.675 -0.086
0.002 -0.003 -0.038 0.064 -10.351 0.051 -0.086 12.797
0.049 -0.063 12.663 -0.020 0.051 -15.563 0.027 -0.069
0.024 -0.031 -0.020 12.675 -0.086 0.027 -15.578 0.116
-0.003 0.003 0.051 -0.086 12.797 -0.069 0.116 -15.743
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.136 0.066 -0.006 0.055 0.027 -0.003
0.578 0.140 0.126 0.062 -0.007 0.025 0.012 -0.001
0.136 0.126 2.266 -0.028 0.077 0.277 -0.020 0.052
0.066 0.062 -0.028 2.297 -0.130 -0.020 0.291 -0.089
-0.006 -0.007 0.077 -0.130 2.468 0.052 -0.089 0.414
0.055 0.025 0.277 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 0.48426 887.89825 -46.06818 -54.44620 -58.20462 -602.36320
Hartree 725.91050 1336.01104 748.86946 -53.15167 -28.95454 -425.56641
E(xc) -204.14139 -203.61645 -204.44311 0.04322 -0.06169 -0.38137
Local -1299.86139 -2782.13633 -1297.07469 113.41137 82.87899 1011.25487
n-local 17.17206 16.50655 16.08481 0.45676 -0.64316 -0.25142
augment 6.82757 6.74964 8.14855 -0.46135 0.31850 0.70387
Kinetic 743.19151 728.23252 764.04287 -5.85543 4.73281 16.49323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8838231 -2.8217238 -2.9072328 -0.0032880 0.0662781 -0.1104388
in kB -4.6203960 -4.5209020 -4.6579024 -0.0052680 0.1061893 -0.1769425
external PRESSURE = -4.5997335 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.170E+03 0.565E+02 0.290E+02 -.186E+03 -.644E+02 -.881E+00 0.160E+02 0.793E+01 -.751E-04 0.247E-03 0.439E-03
-.553E+02 -.368E+02 0.141E+03 0.511E+02 0.316E+02 -.158E+03 0.423E+01 0.516E+01 0.167E+02 0.603E-03 0.390E-03 0.615E-03
0.135E+02 0.532E+02 -.127E+03 -.724E+00 -.548E+02 0.137E+03 -.127E+02 0.155E+01 -.912E+01 0.126E-03 -.250E-03 0.222E-03
0.105E+03 -.165E+03 0.196E+02 -.140E+03 0.175E+03 -.319E+02 0.347E+02 -.101E+02 0.123E+02 -.968E-03 0.804E-03 0.267E-03
0.109E+03 0.134E+03 0.181E+00 -.112E+03 -.136E+03 -.423E+00 0.290E+01 0.228E+01 0.238E+00 -.317E-03 -.118E-03 0.477E-03
-.157E+03 0.652E+02 0.156E+02 0.161E+03 -.662E+02 -.149E+02 -.367E+01 0.110E+01 -.667E+00 0.613E-03 -.859E-03 0.607E-03
0.810E+02 -.278E+02 -.144E+03 -.827E+02 0.291E+02 0.147E+03 0.165E+01 -.119E+01 -.267E+01 -.125E-03 0.738E-03 -.293E-03
-.196E+02 -.144E+03 0.401E+02 0.190E+02 0.148E+03 -.401E+02 0.586E+00 -.310E+01 -.475E-02 -.104E-03 0.138E-02 0.417E-04
0.937E+01 0.438E+02 -.238E+02 -.940E+01 -.466E+02 0.255E+02 0.381E-01 0.272E+01 -.168E+01 -.593E-04 -.902E-04 0.838E-04
0.441E+02 0.131E+02 0.279E+02 -.466E+02 -.129E+02 -.299E+02 0.247E+01 -.182E+00 0.197E+01 -.603E-04 -.235E-04 0.731E-04
-.326E+02 0.297E+02 0.313E+02 0.341E+02 -.316E+02 -.336E+02 -.151E+01 0.183E+01 0.219E+01 0.629E-04 -.778E-04 -.518E-04
-.417E+02 -.208E+00 -.310E+02 0.435E+02 0.847E+00 0.335E+02 -.183E+01 -.641E+00 -.248E+01 0.576E-04 0.634E-05 0.995E-04
0.482E+02 0.218E+01 -.191E+02 -.514E+02 -.261E+01 0.195E+02 0.316E+01 0.414E+00 -.395E+00 -.535E-04 0.575E-04 0.254E-04
-.110E+02 -.115E+02 -.462E+02 0.126E+02 0.121E+02 0.490E+02 -.150E+01 -.552E+00 -.272E+01 -.835E-06 0.758E-04 0.526E-04
0.296E+02 -.234E+02 0.229E+02 -.325E+02 0.242E+02 -.238E+02 0.294E+01 -.746E+00 0.868E+00 -.164E-05 0.639E-04 -.121E-04
-.268E+02 -.271E+02 0.255E+02 0.289E+02 0.285E+02 -.274E+02 -.210E+01 -.143E+01 0.185E+01 -.582E-06 0.669E-04 -.500E-04
-.183E+02 -.285E+02 -.249E+02 0.188E+02 0.295E+02 0.277E+02 -.497E+00 -.944E+00 -.278E+01 -.101E-04 0.615E-04 0.503E-04
-.702E+02 -.555E+02 0.126E+02 0.775E+02 0.588E+02 -.144E+02 -.729E+01 -.328E+01 0.181E+01 -.628E-03 -.145E-03 0.179E-03
-----------------------------------------------------------------------------------------------
-.207E+02 -.888E+01 -.233E+02 0.995E-13 0.142E-13 -.142E-13 0.207E+02 0.888E+01 0.233E+02 -.941E-03 0.233E-02 0.283E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65087 2.53068 4.76649 -0.042878 -0.022418 0.021293
5.56349 4.76516 3.53968 0.010444 -0.042743 0.003179
3.25218 3.77310 6.70524 0.058760 -0.045102 0.000486
2.67146 6.42234 6.28598 0.105670 -0.028878 -0.000016
3.27426 2.51136 5.65947 -0.011195 -0.000487 -0.003566
5.97742 3.35517 4.27391 0.045526 0.062763 -0.043146
2.56972 5.13657 7.32096 -0.042195 0.087156 -0.019601
5.37435 6.39540 3.63616 -0.038621 0.015219 -0.004530
3.25776 1.24640 6.43850 0.010197 -0.015276 0.012960
2.11038 2.59870 4.73659 -0.028343 0.000751 -0.027296
6.67253 2.51391 3.27204 0.016968 -0.035452 -0.021953
6.84050 3.66294 5.44813 0.003988 -0.002070 0.037002
1.11241 4.93637 7.50469 -0.052257 -0.011443 0.021302
3.28134 5.40106 8.60106 0.013144 0.017691 0.002555
3.98921 6.75303 3.22429 -0.003936 0.013338 -0.034625
6.36976 7.07190 2.76020 0.013393 0.008496 -0.009277
5.58242 6.86040 5.04781 -0.008113 -0.001066 0.029533
3.55080 6.79066 6.08938 -0.050553 -0.000479 0.035697
-----------------------------------------------------------------------------------
total drift: 0.010092 0.002809 -0.002524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4363236956 eV
energy without entropy= -90.4547474100 energy(sigma->0) = -90.44246493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.233 2.976 0.005 4.214
3 1.235 2.979 0.004 4.218
4 1.246 2.942 0.010 4.199
5 0.671 0.959 0.309 1.939
6 0.671 0.959 0.310 1.940
7 0.675 0.962 0.301 1.938
8 0.687 0.980 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 159.768
User time (sec): 158.921
System time (sec): 0.848
Elapsed time (sec): 159.928
Maximum memory used (kb): 894240.
Average memory used (kb): N/A
Minor page faults: 182921
Major page faults: 0
Voluntary context switches: 2731