iterations/neb0_image01_iter176_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 04:41:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.672- 7 1.64 5 1.65
4 0.268 0.641 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.640 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.474- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.327 0.541 0.861- 7 1.49
15 0.400 0.677 0.320- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464910400 0.254215200 0.476905820
0.556658340 0.476620690 0.352910420
0.325320910 0.377122500 0.672065820
0.267908040 0.641120570 0.628775960
0.327113080 0.250998390 0.566342920
0.597935710 0.335987120 0.427031330
0.256193440 0.513404290 0.732699370
0.537833780 0.639787580 0.362761670
0.326534640 0.124257700 0.644228450
0.210386790 0.259712380 0.473978950
0.667040780 0.250489010 0.327145080
0.684257050 0.366942260 0.544864820
0.109757200 0.493866350 0.750970870
0.327149480 0.540576830 0.861088000
0.399642550 0.676700330 0.319739380
0.638425200 0.707304440 0.276195250
0.557440050 0.685475740 0.504464420
0.355578500 0.677936470 0.608889360
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)
0.46491040 0.25421520 0.47690582
0.55665834 0.47662069 0.35291042
0.32532091 0.37712250 0.67206582
0.26790804 0.64112057 0.62877596
0.32711308 0.25099839 0.56634292
0.59793571 0.33598712 0.42703133
0.25619344 0.51340429 0.73269937
0.53783378 0.63978758 0.36276167
0.32653464 0.12425770 0.64422845
0.21038679 0.25971238 0.47397895
0.66704078 0.25048901 0.32714508
0.68425705 0.36694226 0.54486482
0.10975720 0.49386635 0.75097087
0.32714948 0.54057683 0.86108800
0.39964255 0.67670033 0.31973938
0.63842520 0.70730444 0.27619525
0.55744005 0.68547574 0.50446442
0.35557850 0.67793647 0.60888936
position of ions in cartesian coordinates (Angst):
4.64910400 2.54215200 4.76905820
5.56658340 4.76620690 3.52910420
3.25320910 3.77122500 6.72065820
2.67908040 6.41120570 6.28775960
3.27113080 2.50998390 5.66342920
5.97935710 3.35987120 4.27031330
2.56193440 5.13404290 7.32699370
5.37833780 6.39787580 3.62761670
3.26534640 1.24257700 6.44228450
2.10386790 2.59712380 4.73978950
6.67040780 2.50489010 3.27145080
6.84257050 3.66942260 5.44864820
1.09757200 4.93866350 7.50970870
3.27149480 5.40576830 8.61088000
3.99642550 6.76700330 3.19739380
6.38425200 7.07304440 2.76195250
5.57440050 6.85475740 5.04464420
3.55578500 6.77936470 6.08889360
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654106E+03 (-0.1429645E+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 = 838.28935383
-Hartree energ DENC = -2633.23471069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82863989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00083143
eigenvalues EBANDS = -272.19833798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.41059446 eV
energy without entropy = 365.40976303 energy(sigma->0) = 365.41031732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622644E+03 (-0.3493290E+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 = 838.28935383
-Hartree energ DENC = -2633.23471069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82863989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302429
eigenvalues EBANDS = -634.46494925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14617606 eV
energy without entropy = 3.14315177 energy(sigma->0) = 3.14516796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9872476E+02 (-0.9837619E+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 = 838.28935383
-Hartree energ DENC = -2633.23471069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82863989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02344262
eigenvalues EBANDS = -733.21012627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57858263 eV
energy without entropy = -95.60202525 energy(sigma->0) = -95.58639684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4626674E+01 (-0.4615657E+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 = 838.28935383
-Hartree energ DENC = -2633.23471069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82863989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03136790
eigenvalues EBANDS = -737.84472515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20525623 eV
energy without entropy = -100.23662413 energy(sigma->0) = -100.21571220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9308088E-01 (-0.9303243E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6725374 magnetization
Broyden mixing:
rms(total) = 0.22188E+01 rms(broyden)= 0.22178E+01
rms(prec ) = 0.27288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2633.23471069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82863989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03094021
eigenvalues EBANDS = -737.93737833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29833711 eV
energy without entropy = -100.32927732 energy(sigma->0) = -100.30865051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8622387E+01 (-0.3102493E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1087616 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2736.10298890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59504680
PAW double counting = 3101.25667542 -3039.66723061
entropy T*S EENTRO = 0.02713871
eigenvalues EBANDS = -631.70909653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67595008 eV
energy without entropy = -91.70308879 energy(sigma->0) = -91.68499632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7964402E+00 (-0.1830233E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0221469 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.58842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1416 1.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2762.08589179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67571815
PAW double counting = 4715.51272455 -4654.03126233
entropy T*S EENTRO = 0.02658680
eigenvalues EBANDS = -606.90189025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87950984 eV
energy without entropy = -90.90609664 energy(sigma->0) = -90.88837211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3730852E+00 (-0.5468291E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0448262 magnetization
Broyden mixing:
rms(total) = 0.16744E+00 rms(broyden)= 0.16742E+00
rms(prec ) = 0.22645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.1979 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2776.91119473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91197131
PAW double counting = 5430.14693787 -5368.66578990
entropy T*S EENTRO = 0.02358015
eigenvalues EBANDS = -592.93643438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50642466 eV
energy without entropy = -90.53000481 energy(sigma->0) = -90.51428471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8221875E-01 (-0.1301948E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0482655 magnetization
Broyden mixing:
rms(total) = 0.42470E-01 rms(broyden)= 0.42448E-01
rms(prec ) = 0.83304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.3839 1.1108 1.1108 1.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2792.57109315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92808739
PAW double counting = 5731.98149569 -5670.55488896
entropy T*S EENTRO = 0.02213933
eigenvalues EBANDS = -578.15445124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42420591 eV
energy without entropy = -90.44634525 energy(sigma->0) = -90.43158569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4517732E-02 (-0.4727335E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0374313 magnetization
Broyden mixing:
rms(total) = 0.32635E-01 rms(broyden)= 0.32620E-01
rms(prec ) = 0.54625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.2172 2.2172 0.9315 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2800.93035177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29010287
PAW double counting = 5768.63042405 -5707.21928775
entropy T*S EENTRO = 0.02131397
eigenvalues EBANDS = -570.13639457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41968818 eV
energy without entropy = -90.44100215 energy(sigma->0) = -90.42679284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4253435E-02 (-0.8901018E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0418746 magnetization
Broyden mixing:
rms(total) = 0.11520E-01 rms(broyden)= 0.11515E-01
rms(prec ) = 0.31006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.6483 1.9820 1.0100 1.2074 1.1948 1.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2801.47071608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21452183
PAW double counting = 5710.44921790 -5649.00206706
entropy T*S EENTRO = 0.02125979
eigenvalues EBANDS = -569.56066304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42394162 eV
energy without entropy = -90.44520141 energy(sigma->0) = -90.43102822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2993654E-02 (-0.6107694E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0442063 magnetization
Broyden mixing:
rms(total) = 0.12763E-01 rms(broyden)= 0.12756E-01
rms(prec ) = 0.23054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
2.6142 2.6142 0.9538 1.1400 1.1400 1.0520 1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2804.26117220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31065569
PAW double counting = 5717.83667645 -5656.38267548
entropy T*S EENTRO = 0.02092191
eigenvalues EBANDS = -566.87584667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42693527 eV
energy without entropy = -90.44785718 energy(sigma->0) = -90.43390924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2652727E-02 (-0.1449142E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0424781 magnetization
Broyden mixing:
rms(total) = 0.78854E-02 rms(broyden)= 0.78839E-02
rms(prec ) = 0.14798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
3.2448 2.5809 1.9494 0.9346 1.0966 1.0966 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2805.27326628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30821219
PAW double counting = 5701.84847231 -5640.39128845
entropy T*S EENTRO = 0.02075255
eigenvalues EBANDS = -565.86697534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42958800 eV
energy without entropy = -90.45034055 energy(sigma->0) = -90.43650552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3421893E-02 (-0.1743523E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0409944 magnetization
Broyden mixing:
rms(total) = 0.76525E-02 rms(broyden)= 0.76489E-02
rms(prec ) = 0.10804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
4.2357 2.4169 2.4169 1.1656 1.1656 1.0277 0.8856 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2806.78930484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34750106
PAW double counting = 5711.90227833 -5650.44481033
entropy T*S EENTRO = 0.02051154
eigenvalues EBANDS = -564.39369067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43300989 eV
energy without entropy = -90.45352143 energy(sigma->0) = -90.43984707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1333174E-02 (-0.2947115E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0404499 magnetization
Broyden mixing:
rms(total) = 0.53813E-02 rms(broyden)= 0.53806E-02
rms(prec ) = 0.76700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
4.6352 2.4963 2.4963 1.0670 1.0670 1.1338 1.1338 1.0341 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.20330455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35741883
PAW double counting = 5712.35437393 -5650.89838198
entropy T*S EENTRO = 0.02043040
eigenvalues EBANDS = -563.98938473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43434306 eV
energy without entropy = -90.45477347 energy(sigma->0) = -90.44115320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1362232E-02 (-0.1076473E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0425435 magnetization
Broyden mixing:
rms(total) = 0.39567E-02 rms(broyden)= 0.39508E-02
rms(prec ) = 0.55389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
5.4654 2.6773 2.6773 1.5855 1.0502 1.0502 1.0795 1.0795 1.0431 1.0431
0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.11035589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34307831
PAW double counting = 5707.16190805 -5645.70232697
entropy T*S EENTRO = 0.02051351
eigenvalues EBANDS = -564.07302733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43570530 eV
energy without entropy = -90.45621881 energy(sigma->0) = -90.44254313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7963922E-03 (-0.1697419E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0423415 magnetization
Broyden mixing:
rms(total) = 0.32444E-02 rms(broyden)= 0.32441E-02
rms(prec ) = 0.40598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7752
6.0719 2.8107 2.1784 2.1784 0.9897 0.9897 1.1044 1.1044 1.0274 1.0274
0.9590 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.20467012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34299790
PAW double counting = 5707.85152916 -5646.39342159
entropy T*S EENTRO = 0.02052453
eigenvalues EBANDS = -563.97796660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43650169 eV
energy without entropy = -90.45702622 energy(sigma->0) = -90.44334320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1885819E-03 (-0.3234147E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0423688 magnetization
Broyden mixing:
rms(total) = 0.25014E-02 rms(broyden)= 0.25013E-02
rms(prec ) = 0.32063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.7193 3.3055 2.4903 2.0632 1.0871 1.0871 1.1317 1.1317 1.3546 1.0975
1.0975 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.14218252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33810480
PAW double counting = 5707.14920400 -5645.69029075
entropy T*S EENTRO = 0.02048906
eigenvalues EBANDS = -564.03651988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43669027 eV
energy without entropy = -90.45717933 energy(sigma->0) = -90.44351996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3206136E-03 (-0.9305258E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0418181 magnetization
Broyden mixing:
rms(total) = 0.96845E-03 rms(broyden)= 0.96700E-03
rms(prec ) = 0.12627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
6.9516 3.7821 2.5686 2.1925 1.0467 1.0467 1.3796 1.1086 1.1086 1.1538
1.1538 0.9479 0.8266 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.19583464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34079911
PAW double counting = 5711.26479663 -5649.80636235
entropy T*S EENTRO = 0.02041440
eigenvalues EBANDS = -563.98532906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43701088 eV
energy without entropy = -90.45742528 energy(sigma->0) = -90.44381568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5461179E-04 (-0.2717815E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0417747 magnetization
Broyden mixing:
rms(total) = 0.67268E-03 rms(broyden)= 0.67195E-03
rms(prec ) = 0.84457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
7.2423 3.9062 2.5813 2.2013 1.6167 1.0418 1.0418 1.1119 1.1119 1.1507
1.1507 0.9530 0.8759 0.7706 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.18890964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34027988
PAW double counting = 5710.96475194 -5649.50631780
entropy T*S EENTRO = 0.02042950
eigenvalues EBANDS = -563.99180439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43706550 eV
energy without entropy = -90.45749500 energy(sigma->0) = -90.44387533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3353734E-04 (-0.6239701E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0417189 magnetization
Broyden mixing:
rms(total) = 0.72170E-03 rms(broyden)= 0.72159E-03
rms(prec ) = 0.89970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8912
7.4540 4.2879 2.7207 2.4000 2.0318 1.1034 1.1034 1.0674 1.0674 1.1464
1.1464 1.1120 0.9571 0.9571 0.8911 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.19770608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34105600
PAW double counting = 5710.85651178 -5649.39837742
entropy T*S EENTRO = 0.02044092
eigenvalues EBANDS = -563.98352925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43709903 eV
energy without entropy = -90.45753995 energy(sigma->0) = -90.44391267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.4242527E-04 (-0.6911948E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0416742 magnetization
Broyden mixing:
rms(total) = 0.53681E-03 rms(broyden)= 0.53674E-03
rms(prec ) = 0.67826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
7.6494 4.5641 2.8323 2.5140 2.1461 1.4890 1.0352 1.0352 1.1213 1.1213
1.0789 1.0789 1.0017 1.0017 0.8672 0.8672 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.19138934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34109726
PAW double counting = 5710.10105594 -5648.64298462
entropy T*S EENTRO = 0.02045160
eigenvalues EBANDS = -563.98987733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43714146 eV
energy without entropy = -90.45759306 energy(sigma->0) = -90.44395866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4586725E-05 (-0.3785917E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0416742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28935383
-Hartree energ DENC = -2807.18073588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34047078
PAW double counting = 5709.66602489 -5648.20774398
entropy T*S EENTRO = 0.02044894
eigenvalues EBANDS = -564.00011583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43714605 eV
energy without entropy = -90.45759499 energy(sigma->0) = -90.44396236
--------------------------------------------------------------------------------------------------------
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 -79.7113 2 -79.7511 3 -79.6634 4 -79.5702 5 -93.1635
6 -93.1424 7 -92.9337 8 -92.9157 9 -39.6936 10 -39.7038
11 -39.6664 12 -39.6520 13 -39.5690 14 -39.5070 15 -39.7958
16 -39.8557 17 -39.9624 18 -43.8619
E-fermi : -5.8328 XC(G=0): -2.6588 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1970 2.00000
2 -24.0081 2.00000
3 -23.6786 2.00000
4 -23.3494 2.00000
5 -14.1268 2.00000
6 -13.4092 2.00000
7 -12.6509 2.00000
8 -11.6108 2.00000
9 -10.6163 2.00000
10 -9.7333 2.00000
11 -9.4715 2.00000
12 -9.2353 2.00000
13 -9.0462 2.00000
14 -8.5971 2.00000
15 -8.4624 2.00000
16 -8.2159 2.00000
17 -7.9504 2.00000
18 -7.7726 2.00000
19 -7.1288 2.00000
20 -6.9016 2.00000
21 -6.7541 2.00000
22 -6.5701 2.00000
23 -6.3216 2.00296
24 -6.1914 2.02940
25 -5.9874 1.96578
26 -0.0238 0.00000
27 0.0455 0.00000
28 0.5181 0.00000
29 0.6556 0.00000
30 0.7082 0.00000
31 1.0750 0.00000
32 1.3581 0.00000
33 1.4841 0.00000
34 1.6285 0.00000
35 1.6466 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1975 2.00000
2 -24.0087 2.00000
3 -23.6791 2.00000
4 -23.3499 2.00000
5 -14.1271 2.00000
6 -13.4095 2.00000
7 -12.6515 2.00000
8 -11.6111 2.00000
9 -10.6159 2.00000
10 -9.7331 2.00000
11 -9.4741 2.00000
12 -9.2357 2.00000
13 -9.0461 2.00000
14 -8.5975 2.00000
15 -8.4624 2.00000
16 -8.2156 2.00000
17 -7.9515 2.00000
18 -7.7733 2.00000
19 -7.1310 2.00000
20 -6.9035 2.00000
21 -6.7548 2.00000
22 -6.5711 2.00000
23 -6.3231 2.00287
24 -6.1862 2.03145
25 -5.9932 1.98106
26 0.0017 0.00000
27 0.1533 0.00000
28 0.5787 0.00000
29 0.6604 0.00000
30 0.7525 0.00000
31 0.9104 0.00000
32 1.2252 0.00000
33 1.4209 0.00000
34 1.6135 0.00000
35 1.6888 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1975 2.00000
2 -24.0087 2.00000
3 -23.6791 2.00000
4 -23.3499 2.00000
5 -14.1267 2.00000
6 -13.4093 2.00000
7 -12.6523 2.00000
8 -11.6114 2.00000
9 -10.6143 2.00000
10 -9.7343 2.00000
11 -9.4723 2.00000
12 -9.2358 2.00000
13 -9.0460 2.00000
14 -8.5959 2.00000
15 -8.4660 2.00000
16 -8.2179 2.00000
17 -7.9545 2.00000
18 -7.7727 2.00000
19 -7.1278 2.00000
20 -6.9039 2.00000
21 -6.7590 2.00000
22 -6.5692 2.00000
23 -6.3179 2.00321
24 -6.1908 2.02963
25 -5.9833 1.95387
26 -0.0055 0.00000
27 0.0776 0.00000
28 0.4831 0.00000
29 0.6515 0.00000
30 0.9482 0.00000
31 0.9612 0.00000
32 1.0690 0.00000
33 1.4021 0.00000
34 1.5545 0.00000
35 1.6982 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1976 2.00000
2 -24.0087 2.00000
3 -23.6791 2.00000
4 -23.3498 2.00000
5 -14.1272 2.00000
6 -13.4092 2.00000
7 -12.6514 2.00000
8 -11.6116 2.00000
9 -10.6162 2.00000
10 -9.7339 2.00000
11 -9.4728 2.00000
12 -9.2374 2.00000
13 -9.0444 2.00000
14 -8.5957 2.00000
15 -8.4631 2.00000
16 -8.2176 2.00000
17 -7.9518 2.00000
18 -7.7731 2.00000
19 -7.1301 2.00000
20 -6.9004 2.00000
21 -6.7552 2.00000
22 -6.5701 2.00000
23 -6.3230 2.00287
24 -6.1939 2.02843
25 -5.9881 1.96750
26 -0.0031 0.00000
27 0.1713 0.00000
28 0.4524 0.00000
29 0.6667 0.00000
30 0.7766 0.00000
31 0.9980 0.00000
32 1.1564 0.00000
33 1.4060 0.00000
34 1.5761 0.00000
35 1.6568 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1975 2.00000
2 -24.0086 2.00000
3 -23.6791 2.00000
4 -23.3498 2.00000
5 -14.1267 2.00000
6 -13.4093 2.00000
7 -12.6525 2.00000
8 -11.6112 2.00000
9 -10.6136 2.00000
10 -9.7335 2.00000
11 -9.4744 2.00000
12 -9.2358 2.00000
13 -9.0453 2.00000
14 -8.5958 2.00000
15 -8.4657 2.00000
16 -8.2171 2.00000
17 -7.9549 2.00000
18 -7.7727 2.00000
19 -7.1297 2.00000
20 -6.9046 2.00000
21 -6.7586 2.00000
22 -6.5694 2.00000
23 -6.3187 2.00316
24 -6.1851 2.03192
25 -5.9881 1.96758
26 0.0215 0.00000
27 0.1436 0.00000
28 0.5744 0.00000
29 0.7051 0.00000
30 0.8410 0.00000
31 1.0187 0.00000
32 1.1934 0.00000
33 1.2502 0.00000
34 1.4545 0.00000
35 1.5289 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1976 2.00000
2 -24.0086 2.00000
3 -23.6790 2.00000
4 -23.3499 2.00000
5 -14.1269 2.00000
6 -13.4090 2.00000
7 -12.6526 2.00000
8 -11.6115 2.00000
9 -10.6139 2.00000
10 -9.7343 2.00000
11 -9.4730 2.00000
12 -9.2377 2.00000
13 -9.0437 2.00000
14 -8.5940 2.00000
15 -8.4663 2.00000
16 -8.2191 2.00000
17 -7.9551 2.00000
18 -7.7727 2.00000
19 -7.1285 2.00000
20 -6.9015 2.00000
21 -6.7592 2.00000
22 -6.5684 2.00000
23 -6.3189 2.00314
24 -6.1926 2.02895
25 -5.9829 1.95266
26 0.0291 0.00000
27 0.1486 0.00000
28 0.5108 0.00000
29 0.6723 0.00000
30 0.8228 0.00000
31 1.0005 0.00000
32 1.1010 0.00000
33 1.2789 0.00000
34 1.4443 0.00000
35 1.7414 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1973 2.00000
2 -24.0087 2.00000
3 -23.6790 2.00000
4 -23.3500 2.00000
5 -14.1272 2.00000
6 -13.4092 2.00000
7 -12.6516 2.00000
8 -11.6112 2.00000
9 -10.6155 2.00000
10 -9.7331 2.00000
11 -9.4746 2.00000
12 -9.2375 2.00000
13 -9.0438 2.00000
14 -8.5955 2.00000
15 -8.4627 2.00000
16 -8.2168 2.00000
17 -7.9522 2.00000
18 -7.7734 2.00000
19 -7.1319 2.00000
20 -6.9013 2.00000
21 -6.7548 2.00000
22 -6.5704 2.00000
23 -6.3239 2.00282
24 -6.1879 2.03078
25 -5.9928 1.98000
26 0.0128 0.00000
27 0.2538 0.00000
28 0.6022 0.00000
29 0.6549 0.00000
30 0.8033 0.00000
31 0.9796 0.00000
32 1.1826 0.00000
33 1.2561 0.00000
34 1.3822 0.00000
35 1.5609 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1972 2.00000
2 -24.0082 2.00000
3 -23.6786 2.00000
4 -23.3495 2.00000
5 -14.1267 2.00000
6 -13.4088 2.00000
7 -12.6524 2.00000
8 -11.6109 2.00000
9 -10.6130 2.00000
10 -9.7333 2.00000
11 -9.4747 2.00000
12 -9.2373 2.00000
13 -9.0428 2.00000
14 -8.5934 2.00000
15 -8.4656 2.00000
16 -8.2179 2.00000
17 -7.9551 2.00000
18 -7.7723 2.00000
19 -7.1298 2.00000
20 -6.9018 2.00000
21 -6.7584 2.00000
22 -6.5683 2.00000
23 -6.3190 2.00313
24 -6.1861 2.03150
25 -5.9873 1.96530
26 0.0524 0.00000
27 0.2115 0.00000
28 0.5658 0.00000
29 0.6562 0.00000
30 0.9416 0.00000
31 1.0751 0.00000
32 1.1398 0.00000
33 1.2777 0.00000
34 1.4175 0.00000
35 1.5269 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
13.684 -16.767 -0.038 -0.019 0.002 0.048 0.024 -0.002
-16.767 20.575 0.048 0.024 -0.003 -0.061 -0.030 0.003
-0.038 0.048 -10.249 0.015 -0.039 12.661 -0.020 0.051
-0.019 0.024 0.015 -10.259 0.064 -0.020 12.673 -0.086
0.002 -0.003 -0.039 0.064 -10.350 0.051 -0.086 12.795
0.048 -0.061 12.661 -0.020 0.051 -15.559 0.027 -0.069
0.024 -0.030 -0.020 12.673 -0.086 0.027 -15.576 0.116
-0.002 0.003 0.051 -0.086 12.795 -0.069 0.116 -15.740
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.132 0.064 -0.006 0.053 0.026 -0.002
0.577 0.140 0.123 0.061 -0.006 0.024 0.012 -0.001
0.132 0.123 2.264 -0.028 0.078 0.276 -0.020 0.053
0.064 0.061 -0.028 2.296 -0.130 -0.020 0.291 -0.089
-0.006 -0.006 0.078 -0.130 2.466 0.053 -0.089 0.413
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.413 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 -1.56521 877.94699 -38.09444 -52.33191 -62.29453 -602.48902
Hartree 723.46938 1328.62256 755.08134 -52.09028 -30.66631 -425.21819
E(xc) -204.04221 -203.53689 -204.34749 0.04838 -0.05950 -0.38241
Local -1295.17632 -2764.99048 -1311.00181 110.36783 88.37271 1010.95790
n-local 16.90751 16.37910 15.96754 0.39056 -0.76522 -0.25652
augment 6.83711 6.78056 8.14885 -0.46145 0.33416 0.70850
Kinetic 742.62206 728.20382 763.36535 -5.92897 4.92458 16.55060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4146351 -3.0612791 -3.3476101 -0.0058462 -0.1540984 -0.1291465
in kB -5.4708509 -4.9047119 -5.3634650 -0.0093666 -0.2468930 -0.2069156
external PRESSURE = -5.2463426 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
-----------------------------------------------------------------------------------------------
-.276E+02 0.169E+03 0.560E+02 0.284E+02 -.184E+03 -.637E+02 -.890E+00 0.155E+02 0.780E+01 -.197E-03 -.649E-04 0.296E-03
-.550E+02 -.365E+02 0.141E+03 0.507E+02 0.313E+02 -.158E+03 0.424E+01 0.518E+01 0.169E+02 0.140E-03 -.106E-03 -.108E-02
0.123E+02 0.549E+02 -.128E+03 0.858E+00 -.568E+02 0.137E+03 -.131E+02 0.169E+01 -.934E+01 0.149E-03 -.252E-03 0.288E-03
0.104E+03 -.165E+03 0.203E+02 -.139E+03 0.175E+03 -.327E+02 0.344E+02 -.994E+01 0.124E+02 -.634E-03 0.850E-03 0.444E-03
0.110E+03 0.134E+03 0.340E+00 -.112E+03 -.136E+03 -.558E+00 0.284E+01 0.246E+01 0.296E+00 -.503E-03 -.397E-03 0.374E-03
-.157E+03 0.655E+02 0.154E+02 0.161E+03 -.665E+02 -.147E+02 -.358E+01 0.103E+01 -.661E+00 0.210E-03 0.108E-02 -.648E-03
0.832E+02 -.276E+02 -.144E+03 -.846E+02 0.290E+02 0.147E+03 0.137E+01 -.128E+01 -.247E+01 -.176E-03 0.777E-03 -.141E-03
-.192E+02 -.144E+03 0.398E+02 0.187E+02 0.147E+03 -.398E+02 0.405E+00 -.313E+01 -.872E-02 0.100E-03 -.899E-03 -.232E-03
0.906E+01 0.438E+02 -.237E+02 -.907E+01 -.465E+02 0.253E+02 0.110E-01 0.271E+01 -.167E+01 -.631E-04 -.972E-04 0.722E-04
0.439E+02 0.131E+02 0.277E+02 -.464E+02 -.129E+02 -.297E+02 0.246E+01 -.180E+00 0.196E+01 -.631E-04 -.469E-04 0.551E-04
-.323E+02 0.299E+02 0.311E+02 0.338E+02 -.317E+02 -.333E+02 -.149E+01 0.185E+01 0.217E+01 0.330E-04 0.803E-06 -.841E-04
-.416E+02 -.260E+00 -.309E+02 0.434E+02 0.888E+00 0.334E+02 -.181E+01 -.637E+00 -.247E+01 0.627E-04 0.355E-04 0.524E-04
0.480E+02 0.202E+01 -.188E+02 -.511E+02 -.241E+01 0.192E+02 0.313E+01 0.397E+00 -.392E+00 -.794E-04 0.406E-04 0.355E-04
-.108E+02 -.117E+02 -.461E+02 0.123E+02 0.123E+02 0.488E+02 -.149E+01 -.565E+00 -.271E+01 0.114E-04 0.734E-04 0.715E-04
0.293E+02 -.235E+02 0.230E+02 -.322E+02 0.242E+02 -.239E+02 0.290E+01 -.764E+00 0.899E+00 0.212E-04 -.229E-05 -.280E-04
-.270E+02 -.271E+02 0.252E+02 0.292E+02 0.285E+02 -.270E+02 -.212E+01 -.142E+01 0.183E+01 -.590E-05 -.378E-05 -.586E-04
-.181E+02 -.285E+02 -.249E+02 0.185E+02 0.294E+02 0.277E+02 -.474E+00 -.924E+00 -.279E+01 -.120E-04 0.275E-04 0.287E-04
-.704E+02 -.556E+02 0.130E+02 0.778E+02 0.590E+02 -.148E+02 -.733E+01 -.331E+01 0.185E+01 -.525E-03 -.107E-03 0.168E-03
-----------------------------------------------------------------------------------------------
-.194E+02 -.871E+01 -.235E+02 -.426E-13 0.000E+00 -.142E-13 0.194E+02 0.870E+01 0.235E+02 -.153E-02 0.906E-03 -.382E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64910 2.54215 4.76906 -0.091006 -0.025536 0.038270
5.56658 4.76621 3.52910 0.006516 -0.006175 -0.001247
3.25321 3.77122 6.72066 0.016545 -0.229500 -0.133221
2.67908 6.41121 6.28776 -0.016748 0.010595 -0.043322
3.27113 2.50998 5.66343 0.080284 0.140960 0.077734
5.97936 3.35987 4.27031 0.040074 0.001803 -0.007719
2.56193 5.13404 7.32699 -0.047153 0.072702 0.096404
5.37834 6.39788 3.62762 -0.088848 0.012174 -0.019410
3.26535 1.24258 6.44228 -0.002623 0.011345 -0.017615
2.10387 2.59712 4.73979 0.010451 0.001708 0.015993
6.67041 2.50489 3.27145 -0.007711 0.017898 0.022653
6.84257 3.66942 5.44865 -0.023193 -0.008253 -0.023341
1.09757 4.93866 7.50971 0.055680 0.000027 -0.011211
3.27149 5.40577 8.61088 -0.028839 -0.003471 -0.039815
3.99643 6.76700 3.19739 0.070331 -0.022593 0.000575
6.38425 7.07304 2.76195 0.012713 0.007889 0.002084
5.57440 6.85476 5.04464 -0.014537 0.002314 0.008463
3.55579 6.77936 6.08889 0.028064 0.016112 0.034724
-----------------------------------------------------------------------------------
total drift: 0.008496 -0.008718 0.005118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4371460456 eV
energy without entropy= -90.4575949866 energy(sigma->0) = -90.44396236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.234 2.975 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.946 0.010 4.202
5 0.670 0.953 0.304 1.927
6 0.670 0.956 0.308 1.935
7 0.674 0.961 0.302 1.937
8 0.687 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 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 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.111
User time (sec): 160.295
System time (sec): 0.816
Elapsed time (sec): 161.283
Maximum memory used (kb): 892100.
Average memory used (kb): N/A
Minor page faults: 121925
Major page faults: 0
Voluntary context switches: 4472