iterations/neb0_image05_iter187_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 05:12:52
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 0.473 0.239 0.487- 6 1.64 5 1.65
2 0.548 0.497 0.492- 8 1.65 6 1.65
3 0.288 0.363 0.644- 5 1.64 7 1.64
4 0.205 0.592 0.521- 18 0.98 7 1.66
5 0.328 0.226 0.564- 10 1.50 9 1.50 3 1.64 1 1.65
6 0.599 0.342 0.466- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.251 0.522 0.665- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.557 0.653 0.438- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.339 0.114 0.664- 5 1.50
10 0.224 0.199 0.460- 5 1.50
11 0.645 0.332 0.324- 6 1.50
12 0.707 0.313 0.564- 6 1.49
13 0.134 0.523 0.756- 7 1.48
14 0.369 0.595 0.718- 7 1.49
15 0.463 0.725 0.529- 8 1.49
16 0.517 0.668 0.296- 8 1.49
17 0.697 0.705 0.452- 8 1.50
18 0.263 0.664 0.492- 4 0.98
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)
0.473206960 0.239089590 0.487070190
0.548363690 0.496960260 0.491798800
0.288238790 0.363113190 0.643647060
0.205300550 0.591558860 0.521203200
0.328178680 0.225811780 0.564176450
0.598947980 0.342195140 0.465551510
0.250800800 0.521690580 0.664636680
0.557480160 0.652705120 0.438430580
0.339315580 0.114497960 0.663730370
0.224474670 0.199421600 0.459696200
0.645384920 0.332260090 0.323711210
0.707073090 0.312815450 0.564404230
0.134173090 0.523085210 0.756363060
0.368748790 0.595217580 0.718318460
0.463402320 0.725079430 0.528647690
0.516690320 0.667846180 0.296387710
0.697248020 0.704787050 0.451610310
0.263057610 0.664382900 0.491674430
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)
0.47320696 0.23908959 0.48707019
0.54836369 0.49696026 0.49179880
0.28823879 0.36311319 0.64364706
0.20530055 0.59155886 0.52120320
0.32817868 0.22581178 0.56417645
0.59894798 0.34219514 0.46555151
0.25080080 0.52169058 0.66463668
0.55748016 0.65270512 0.43843058
0.33931558 0.11449796 0.66373037
0.22447467 0.19942160 0.45969620
0.64538492 0.33226009 0.32371121
0.70707309 0.31281545 0.56440423
0.13417309 0.52308521 0.75636306
0.36874879 0.59521758 0.71831846
0.46340232 0.72507943 0.52864769
0.51669032 0.66784618 0.29638771
0.69724802 0.70478705 0.45161031
0.26305761 0.66438290 0.49167443
position of ions in cartesian coordinates (Angst):
4.73206960 2.39089590 4.87070190
5.48363690 4.96960260 4.91798800
2.88238790 3.63113190 6.43647060
2.05300550 5.91558860 5.21203200
3.28178680 2.25811780 5.64176450
5.98947980 3.42195140 4.65551510
2.50800800 5.21690580 6.64636680
5.57480160 6.52705120 4.38430580
3.39315580 1.14497960 6.63730370
2.24474670 1.99421600 4.59696200
6.45384920 3.32260090 3.23711210
7.07073090 3.12815450 5.64404230
1.34173090 5.23085210 7.56363060
3.68748790 5.95217580 7.18318460
4.63402320 7.25079430 5.28647690
5.16690320 6.67846180 2.96387710
6.97248020 7.04787050 4.51610310
2.63057610 6.64382900 4.91674430
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4058 (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) : 0.3687784E+03 (-0.1429578E+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 = 973.23039115
-Hartree energ DENC = -2768.27290200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.99012220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01472722
eigenvalues EBANDS = -268.87928279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.77841933 eV
energy without entropy = 368.79314655 energy(sigma->0) = 368.78332840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3655964E+03 (-0.3528216E+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 = 973.23039115
-Hartree energ DENC = -2768.27290200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.99012220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00796409
eigenvalues EBANDS = -634.49839997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18199345 eV
energy without entropy = 3.17402937 energy(sigma->0) = 3.17933876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9853816E+02 (-0.9821008E+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 = 973.23039115
-Hartree energ DENC = -2768.27290200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.99012220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01568399
eigenvalues EBANDS = -733.04427913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35616580 eV
energy without entropy = -95.37184979 energy(sigma->0) = -95.36139380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4625039E+01 (-0.4613891E+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 = 973.23039115
-Hartree energ DENC = -2768.27290200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.99012220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01882141
eigenvalues EBANDS = -737.67245545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98120471 eV
energy without entropy = -100.00002611 energy(sigma->0) = -99.98747851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9420761E-01 (-0.9415717E-01)
number of electron 49.9999961 magnetization
augmentation part 2.6654038 magnetization
Broyden mixing:
rms(total) = 0.22112E+01 rms(broyden)= 0.22102E+01
rms(prec ) = 0.27194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2768.27290200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.99012220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01855907
eigenvalues EBANDS = -737.76640073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07541232 eV
energy without entropy = -100.09397139 energy(sigma->0) = -100.08159868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8521289E+01 (-0.3081298E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1064455 magnetization
Broyden mixing:
rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2870.54107968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68536724
PAW double counting = 3092.89189680 -3031.28704867
entropy T*S EENTRO = 0.02332663
eigenvalues EBANDS = -632.19212797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55412331 eV
energy without entropy = -91.57744994 energy(sigma->0) = -91.56189885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7797442E+00 (-0.1887614E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0169849 magnetization
Broyden mixing:
rms(total) = 0.48277E+00 rms(broyden)= 0.48270E+00
rms(prec ) = 0.58888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1511 1.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2896.78056754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74641841
PAW double counting = 4702.92736583 -4641.43090306
entropy T*S EENTRO = 0.02290512
eigenvalues EBANDS = -607.12514019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77437908 eV
energy without entropy = -90.79728420 energy(sigma->0) = -90.78201412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3741073E+00 (-0.5340159E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0416302 magnetization
Broyden mixing:
rms(total) = 0.16990E+00 rms(broyden)= 0.16989E+00
rms(prec ) = 0.23223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2053 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2911.44077796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93309131
PAW double counting = 5395.51191299 -5334.01315685
entropy T*S EENTRO = 0.02138348
eigenvalues EBANDS = -593.27826711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40027179 eV
energy without entropy = -90.42165527 energy(sigma->0) = -90.40739962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8995645E-01 (-0.1381129E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0441052 magnetization
Broyden mixing:
rms(total) = 0.43147E-01 rms(broyden)= 0.43124E-01
rms(prec ) = 0.87332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
2.3800 1.1058 1.1058 1.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2927.80464981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96748080
PAW double counting = 5708.55833149 -5647.11956865
entropy T*S EENTRO = 0.02197321
eigenvalues EBANDS = -577.79942473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31031534 eV
energy without entropy = -90.33228855 energy(sigma->0) = -90.31763975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7933763E-02 (-0.4679761E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0334479 magnetization
Broyden mixing:
rms(total) = 0.31821E-01 rms(broyden)= 0.31806E-01
rms(prec ) = 0.55099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
2.2872 2.2872 0.9371 1.1307 1.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2936.82907583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33512446
PAW double counting = 5743.30673971 -5681.88096049
entropy T*S EENTRO = 0.02296164
eigenvalues EBANDS = -569.12271342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30238158 eV
energy without entropy = -90.32534322 energy(sigma->0) = -90.31003546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3527406E-02 (-0.7072824E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0361079 magnetization
Broyden mixing:
rms(total) = 0.13283E-01 rms(broyden)= 0.13280E-01
rms(prec ) = 0.32901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.6655 1.9879 1.0391 1.1633 1.2288 1.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2937.90716416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27947024
PAW double counting = 5686.89953462 -5625.43843645
entropy T*S EENTRO = 0.02312849
eigenvalues EBANDS = -568.02798408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30590899 eV
energy without entropy = -90.32903747 energy(sigma->0) = -90.31361848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.2689979E-02 (-0.6212653E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0398507 magnetization
Broyden mixing:
rms(total) = 0.12301E-01 rms(broyden)= 0.12292E-01
rms(prec ) = 0.23400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.7382 2.5840 0.9714 1.1393 1.1393 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2940.53212836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35656688
PAW double counting = 5686.92554485 -5625.45296511
entropy T*S EENTRO = 0.02304797
eigenvalues EBANDS = -565.49420755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30859896 eV
energy without entropy = -90.33164694 energy(sigma->0) = -90.31628162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2681295E-02 (-0.1449361E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0383951 magnetization
Broyden mixing:
rms(total) = 0.74765E-02 rms(broyden)= 0.74754E-02
rms(prec ) = 0.14794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
3.6463 2.5399 2.1058 0.9332 1.0834 1.0834 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2941.69113009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35228950
PAW double counting = 5669.35552930 -5607.88049669
entropy T*S EENTRO = 0.02318297
eigenvalues EBANDS = -564.33619760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31128026 eV
energy without entropy = -90.33446323 energy(sigma->0) = -90.31900792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3391972E-02 (-0.1253926E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0372057 magnetization
Broyden mixing:
rms(total) = 0.51272E-02 rms(broyden)= 0.51249E-02
rms(prec ) = 0.85179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
4.4968 2.5085 2.4204 1.1345 1.1345 1.0785 0.8953 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.20219056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38641978
PAW double counting = 5680.47904092 -5619.00432197
entropy T*S EENTRO = 0.02321283
eigenvalues EBANDS = -562.86237558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31467223 eV
energy without entropy = -90.33788506 energy(sigma->0) = -90.32240984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2608285E-02 (-0.4005012E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0363505 magnetization
Broyden mixing:
rms(total) = 0.39640E-02 rms(broyden)= 0.39629E-02
rms(prec ) = 0.59870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
5.6371 2.7449 2.3022 1.6913 1.0890 1.0890 1.0884 1.0884 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.67343146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39576149
PAW double counting = 5683.65803950 -5622.18621233
entropy T*S EENTRO = 0.02314284
eigenvalues EBANDS = -562.40012290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31728052 eV
energy without entropy = -90.34042336 energy(sigma->0) = -90.32499480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1582507E-02 (-0.5054187E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0378450 magnetization
Broyden mixing:
rms(total) = 0.27515E-02 rms(broyden)= 0.27486E-02
rms(prec ) = 0.39281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
6.3042 3.1164 2.5057 1.9060 1.0277 1.0277 1.1339 1.1339 1.0347 0.8535
0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.57566670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37937781
PAW double counting = 5677.85105047 -5616.37515971
entropy T*S EENTRO = 0.02306729
eigenvalues EBANDS = -562.48707455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31886302 eV
energy without entropy = -90.34193032 energy(sigma->0) = -90.32655212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7488564E-03 (-0.1069679E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0381649 magnetization
Broyden mixing:
rms(total) = 0.23281E-02 rms(broyden)= 0.23277E-02
rms(prec ) = 0.29734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
6.6061 3.2121 2.5110 2.0612 1.0512 1.0512 1.1329 1.1329 1.1954 0.8895
0.8895 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.59915457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37753466
PAW double counting = 5679.16372553 -5617.68730189
entropy T*S EENTRO = 0.02309401
eigenvalues EBANDS = -562.46305196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31961188 eV
energy without entropy = -90.34270589 energy(sigma->0) = -90.32730988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2113007E-03 (-0.9438092E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0377302 magnetization
Broyden mixing:
rms(total) = 0.11805E-02 rms(broyden)= 0.11789E-02
rms(prec ) = 0.15666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
6.9024 3.5163 2.5853 2.1392 1.5023 0.9956 0.9956 0.9308 0.9308 1.0599
1.0599 1.0469 1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.60822299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37827182
PAW double counting = 5680.48892346 -5619.01301965
entropy T*S EENTRO = 0.02310906
eigenvalues EBANDS = -562.45442723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31982318 eV
energy without entropy = -90.34293224 energy(sigma->0) = -90.32752620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1597910E-03 (-0.2441258E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0375032 magnetization
Broyden mixing:
rms(total) = 0.39615E-03 rms(broyden)= 0.39522E-03
rms(prec ) = 0.60444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9455
7.3972 3.9957 2.6588 2.4693 1.7170 0.9782 0.9782 1.0360 1.0360 1.0703
1.0703 0.9497 0.9497 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.61403876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37887867
PAW double counting = 5681.16858003 -5619.69291250
entropy T*S EENTRO = 0.02308302
eigenvalues EBANDS = -562.44911578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31998297 eV
energy without entropy = -90.34306599 energy(sigma->0) = -90.32767731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7986474E-04 (-0.1020584E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0374884 magnetization
Broyden mixing:
rms(total) = 0.31591E-03 rms(broyden)= 0.31581E-03
rms(prec ) = 0.41865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.7079 4.3056 2.6323 2.4957 1.8587 0.9779 0.9779 1.0951 1.0951 1.2925
1.1109 1.1109 0.9420 0.9420 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.59347152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37790733
PAW double counting = 5681.02375496 -5619.54790967
entropy T*S EENTRO = 0.02308449
eigenvalues EBANDS = -562.46897077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32006284 eV
energy without entropy = -90.34314733 energy(sigma->0) = -90.32775767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2685474E-04 (-0.3748352E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0374904 magnetization
Broyden mixing:
rms(total) = 0.19856E-03 rms(broyden)= 0.19843E-03
rms(prec ) = 0.25106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
7.8021 4.7281 2.7199 2.7199 2.1404 1.6715 0.9821 0.9821 1.0890 1.0890
1.1039 1.1039 0.9780 0.9780 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.59034755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37798992
PAW double counting = 5680.86802931 -5619.39237755
entropy T*S EENTRO = 0.02308602
eigenvalues EBANDS = -562.47201219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32008969 eV
energy without entropy = -90.34317571 energy(sigma->0) = -90.32778503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1149425E-04 (-0.1907055E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0375126 magnetization
Broyden mixing:
rms(total) = 0.13493E-03 rms(broyden)= 0.13490E-03
rms(prec ) = 0.17222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
7.9228 4.8072 2.8594 2.5012 2.4370 1.8041 0.9820 0.9820 1.1132 1.1132
1.1562 1.1562 1.0368 1.0368 0.9305 0.9305 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.58972432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37796179
PAW double counting = 5680.47174092 -5618.99619823
entropy T*S EENTRO = 0.02308696
eigenvalues EBANDS = -562.47251065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32010119 eV
energy without entropy = -90.34318815 energy(sigma->0) = -90.32779684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1631799E-05 (-0.5627222E-07)
number of electron 49.9999964 magnetization
augmentation part 2.0375126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 973.23039115
-Hartree energ DENC = -2943.59114515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37799864
PAW double counting = 5680.33407115 -5618.85852229
entropy T*S EENTRO = 0.02308567
eigenvalues EBANDS = -562.47113319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32010282 eV
energy without entropy = -90.34318849 energy(sigma->0) = -90.32779804
--------------------------------------------------------------------------------------------------------
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 -79.7182 2 -79.7257 3 -79.5698 4 -79.4907 5 -93.1384
6 -93.1816 7 -92.8684 8 -92.9296 9 -39.6793 10 -39.6190
11 -39.6687 12 -39.6897 13 -39.4114 14 -39.5283 15 -40.0386
16 -39.9370 17 -39.8307 18 -43.7710
E-fermi : -5.7434 XC(G=0): -2.6307 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9473 2.00000
3 -23.6316 2.00000
4 -23.3153 2.00000
5 -14.0423 2.00000
6 -13.4274 2.00000
7 -12.4936 2.00000
8 -11.4524 2.00000
9 -10.5945 2.00000
10 -9.7881 2.00000
11 -9.6687 2.00000
12 -9.2525 2.00000
13 -8.8178 2.00000
14 -8.7974 2.00000
15 -8.4580 2.00000
16 -7.9610 2.00000
17 -7.9410 2.00000
18 -7.7407 2.00000
19 -7.1951 2.00000
20 -6.9517 2.00000
21 -6.6460 2.00000
22 -6.6122 2.00000
23 -6.3542 2.00014
24 -6.0541 2.05045
25 -5.8922 1.94863
26 -0.1163 0.00000
27 0.0681 0.00000
28 0.4001 0.00000
29 0.6354 0.00000
30 0.7906 0.00000
31 1.3384 0.00000
32 1.3786 0.00000
33 1.4962 0.00000
34 1.5371 0.00000
35 1.7753 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1866 2.00000
2 -23.9477 2.00000
3 -23.6322 2.00000
4 -23.3157 2.00000
5 -14.0425 2.00000
6 -13.4277 2.00000
7 -12.4942 2.00000
8 -11.4524 2.00000
9 -10.5950 2.00000
10 -9.7880 2.00000
11 -9.6679 2.00000
12 -9.2540 2.00000
13 -8.8181 2.00000
14 -8.8000 2.00000
15 -8.4579 2.00000
16 -7.9620 2.00000
17 -7.9405 2.00000
18 -7.7395 2.00000
19 -7.1967 2.00000
20 -6.9535 2.00000
21 -6.6460 2.00000
22 -6.6157 2.00000
23 -6.3552 2.00013
24 -6.0533 2.05081
25 -5.8958 1.95939
26 -0.0540 0.00000
27 0.2914 0.00000
28 0.3938 0.00000
29 0.5956 0.00000
30 0.8571 0.00000
31 0.9407 0.00000
32 1.2501 0.00000
33 1.4291 0.00000
34 1.5235 0.00000
35 1.6682 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9477 2.00000
3 -23.6321 2.00000
4 -23.3157 2.00000
5 -14.0419 2.00000
6 -13.4278 2.00000
7 -12.4957 2.00000
8 -11.4532 2.00000
9 -10.5903 2.00000
10 -9.7861 2.00000
11 -9.6769 2.00000
12 -9.2523 2.00000
13 -8.8175 2.00000
14 -8.7949 2.00000
15 -8.4617 2.00000
16 -7.9685 2.00000
17 -7.9366 2.00000
18 -7.7422 2.00000
19 -7.1950 2.00000
20 -6.9495 2.00000
21 -6.6499 2.00000
22 -6.6096 2.00000
23 -6.3566 2.00013
24 -6.0539 2.05053
25 -5.8894 1.93988
26 -0.0653 0.00000
27 0.1216 0.00000
28 0.5517 0.00000
29 0.5872 0.00000
30 0.6775 0.00000
31 1.0293 0.00000
32 1.3360 0.00000
33 1.4155 0.00000
34 1.5272 0.00000
35 1.7340 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9478 2.00000
3 -23.6323 2.00000
4 -23.3156 2.00000
5 -14.0425 2.00000
6 -13.4276 2.00000
7 -12.4941 2.00000
8 -11.4530 2.00000
9 -10.5947 2.00000
10 -9.7888 2.00000
11 -9.6691 2.00000
12 -9.2529 2.00000
13 -8.8182 2.00000
14 -8.7978 2.00000
15 -8.4588 2.00000
16 -7.9614 2.00000
17 -7.9416 2.00000
18 -7.7412 2.00000
19 -7.1952 2.00000
20 -6.9529 2.00000
21 -6.6467 2.00000
22 -6.6127 2.00000
23 -6.3554 2.00013
24 -6.0545 2.05028
25 -5.8931 1.95129
26 -0.1143 0.00000
27 0.1181 0.00000
28 0.5543 0.00000
29 0.6331 0.00000
30 0.7414 0.00000
31 1.0468 0.00000
32 1.3102 0.00000
33 1.4937 0.00000
34 1.6265 0.00000
35 1.6634 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9478 2.00000
3 -23.6323 2.00000
4 -23.3156 2.00000
5 -14.0418 2.00000
6 -13.4278 2.00000
7 -12.4959 2.00000
8 -11.4525 2.00000
9 -10.5903 2.00000
10 -9.7855 2.00000
11 -9.6758 2.00000
12 -9.2534 2.00000
13 -8.8174 2.00000
14 -8.7970 2.00000
15 -8.4611 2.00000
16 -7.9693 2.00000
17 -7.9349 2.00000
18 -7.7404 2.00000
19 -7.1960 2.00000
20 -6.9505 2.00000
21 -6.6493 2.00000
22 -6.6120 2.00000
23 -6.3572 2.00013
24 -6.0523 2.05126
25 -5.8918 1.94734
26 0.0122 0.00000
27 0.3166 0.00000
28 0.4437 0.00000
29 0.6717 0.00000
30 0.7351 0.00000
31 0.9501 0.00000
32 1.2356 0.00000
33 1.2866 0.00000
34 1.4350 0.00000
35 1.4980 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9477 2.00000
3 -23.6322 2.00000
4 -23.3156 2.00000
5 -14.0418 2.00000
6 -13.4278 2.00000
7 -12.4957 2.00000
8 -11.4530 2.00000
9 -10.5901 2.00000
10 -9.7863 2.00000
11 -9.6768 2.00000
12 -9.2523 2.00000
13 -8.8175 2.00000
14 -8.7949 2.00000
15 -8.4620 2.00000
16 -7.9684 2.00000
17 -7.9364 2.00000
18 -7.7421 2.00000
19 -7.1944 2.00000
20 -6.9497 2.00000
21 -6.6501 2.00000
22 -6.6094 2.00000
23 -6.3570 2.00013
24 -6.0536 2.05069
25 -5.8893 1.93948
26 -0.0596 0.00000
27 0.1339 0.00000
28 0.5602 0.00000
29 0.7035 0.00000
30 0.8321 0.00000
31 1.0285 0.00000
32 1.1408 0.00000
33 1.3071 0.00000
34 1.4510 0.00000
35 1.5404 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9477 2.00000
3 -23.6323 2.00000
4 -23.3157 2.00000
5 -14.0426 2.00000
6 -13.4277 2.00000
7 -12.4944 2.00000
8 -11.4524 2.00000
9 -10.5947 2.00000
10 -9.7882 2.00000
11 -9.6680 2.00000
12 -9.2541 2.00000
13 -8.8181 2.00000
14 -8.8000 2.00000
15 -8.4582 2.00000
16 -7.9619 2.00000
17 -7.9404 2.00000
18 -7.7393 2.00000
19 -7.1959 2.00000
20 -6.9539 2.00000
21 -6.6460 2.00000
22 -6.6155 2.00000
23 -6.3557 2.00013
24 -6.0526 2.05113
25 -5.8958 1.95935
26 -0.0516 0.00000
27 0.2992 0.00000
28 0.4938 0.00000
29 0.6794 0.00000
30 0.8633 0.00000
31 0.9848 0.00000
32 1.1052 0.00000
33 1.3112 0.00000
34 1.5118 0.00000
35 1.5776 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1861 2.00000
2 -23.9474 2.00000
3 -23.6318 2.00000
4 -23.3153 2.00000
5 -14.0417 2.00000
6 -13.4277 2.00000
7 -12.4957 2.00000
8 -11.4521 2.00000
9 -10.5899 2.00000
10 -9.7855 2.00000
11 -9.6754 2.00000
12 -9.2531 2.00000
13 -8.8171 2.00000
14 -8.7967 2.00000
15 -8.4608 2.00000
16 -7.9689 2.00000
17 -7.9342 2.00000
18 -7.7398 2.00000
19 -7.1948 2.00000
20 -6.9500 2.00000
21 -6.6488 2.00000
22 -6.6112 2.00000
23 -6.3572 2.00013
24 -6.0511 2.05182
25 -5.8916 1.94662
26 0.0230 0.00000
27 0.2926 0.00000
28 0.4663 0.00000
29 0.7296 0.00000
30 0.9690 0.00000
31 1.0048 0.00000
32 1.1283 0.00000
33 1.2074 0.00000
34 1.3213 0.00000
35 1.5926 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
13.683 -16.766 -0.042 -0.026 0.007 0.053 0.033 -0.009
-16.766 20.574 0.054 0.033 -0.009 -0.068 -0.042 0.011
-0.042 0.054 -10.267 0.010 -0.051 12.684 -0.013 0.068
-0.026 0.033 0.010 -10.247 0.048 -0.013 12.658 -0.064
0.007 -0.009 -0.051 0.048 -10.353 0.068 -0.064 12.800
0.053 -0.068 12.684 -0.013 0.068 -15.591 0.017 -0.091
0.033 -0.042 -0.013 12.658 -0.064 0.017 -15.555 0.085
-0.009 0.011 0.068 -0.064 12.800 -0.091 0.085 -15.746
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.150 0.089 -0.026 0.061 0.036 -0.011
0.571 0.140 0.139 0.084 -0.023 0.028 0.017 -0.005
0.150 0.139 2.289 -0.024 0.102 0.295 -0.014 0.070
0.089 0.084 -0.024 2.265 -0.092 -0.014 0.270 -0.065
-0.026 -0.023 0.102 -0.092 2.460 0.070 -0.065 0.413
0.061 0.028 0.295 -0.014 0.070 0.043 -0.005 0.020
0.036 0.017 -0.014 0.270 -0.065 -0.005 0.037 -0.018
-0.011 -0.005 0.070 -0.065 0.413 0.020 -0.018 0.077
------------------------ 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 496.35880 1100.69333 -623.82383 -34.50924 -107.39491 -447.52691
Hartree 1199.09295 1494.68416 249.81322 -43.75597 -62.55669 -313.86068
E(xc) -204.12990 -203.29251 -204.45845 0.11378 -0.11153 -0.31071
Local -2280.26955 -3140.91740 -221.58451 86.16039 162.87593 749.35270
n-local 16.73096 15.74373 17.17143 0.75207 -1.48103 -0.15967
augment 7.54123 6.12541 7.97729 -0.62963 0.57290 0.49833
Kinetic 753.96367 716.27264 764.04283 -8.19440 8.32270 11.72594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1787888 -3.1575807 -3.3289758 -0.0630027 0.2273722 -0.2809952
in kB -5.0929834 -5.0590043 -5.3336096 -0.1009415 0.3642906 -0.4502041
external PRESSURE = -5.1618658 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
-----------------------------------------------------------------------------------------------
-.550E+02 0.186E+03 0.824E+02 0.578E+02 -.203E+03 -.930E+02 -.275E+01 0.174E+02 0.107E+02 -.795E-04 -.122E-04 0.185E-03
-.828E+02 -.698E+02 -.962E+01 0.714E+02 0.691E+02 0.256E+02 0.115E+02 0.633E+00 -.161E+02 0.121E-03 0.376E-04 0.151E-03
0.850E+02 0.682E+02 -.146E+03 -.862E+02 -.717E+02 0.157E+03 0.126E+01 0.337E+01 -.118E+02 0.141E-05 -.219E-03 0.215E-03
0.166E+03 -.969E+02 0.101E+03 -.198E+03 0.814E+02 -.116E+03 0.322E+02 0.157E+02 0.153E+02 0.729E-04 -.114E-03 0.287E-03
0.898E+02 0.158E+03 -.880E+01 -.920E+02 -.160E+03 0.853E+01 0.207E+01 0.234E+01 0.263E+00 -.254E-03 -.143E-03 0.256E-03
-.165E+03 0.615E+02 0.536E+02 0.168E+03 -.618E+02 -.547E+02 -.314E+01 0.403E+00 0.984E+00 0.145E-03 0.548E-03 0.975E-04
0.501E+02 -.782E+02 -.148E+03 -.505E+02 0.812E+02 0.151E+03 0.255E+00 -.313E+01 -.246E+01 0.509E-04 -.296E-04 0.227E-03
-.517E+02 -.146E+03 0.627E+02 0.520E+02 0.148E+03 -.636E+02 -.645E-01 -.270E+01 0.111E+01 -.476E-04 -.331E-03 0.177E-03
0.453E+01 0.410E+02 -.316E+02 -.433E+01 -.432E+02 0.336E+02 -.239E+00 0.232E+01 -.208E+01 -.157E-04 -.131E-04 0.268E-04
0.378E+02 0.237E+02 0.312E+02 -.399E+02 -.243E+02 -.333E+02 0.217E+01 0.517E+00 0.219E+01 0.341E-04 -.655E-05 0.439E-04
-.267E+02 0.108E+02 0.469E+02 0.276E+02 -.111E+02 -.498E+02 -.958E+00 0.198E+00 0.297E+01 0.368E-05 0.122E-04 -.373E-05
-.432E+02 0.154E+02 -.245E+02 0.454E+02 -.161E+02 0.265E+02 -.228E+01 0.596E+00 -.209E+01 -.108E-04 0.428E-04 0.626E-05
0.372E+02 -.789E+01 -.393E+02 -.397E+02 0.796E+01 0.413E+02 0.252E+01 -.204E-01 -.197E+01 0.104E-04 -.547E-05 0.347E-04
-.214E+02 -.296E+02 -.394E+02 0.239E+02 0.311E+02 0.406E+02 -.250E+01 -.154E+01 -.112E+01 0.172E-05 0.123E-04 0.338E-04
0.496E+01 -.385E+02 -.147E+02 -.680E+01 0.402E+02 0.166E+02 0.186E+01 -.147E+01 -.195E+01 0.152E-04 0.144E-04 0.136E-04
0.214E+01 -.178E+02 0.444E+02 -.309E+01 0.181E+02 -.475E+02 0.837E+00 -.337E+00 0.302E+01 -.577E-05 0.116E-04 -.673E-05
-.368E+02 -.248E+02 0.268E+01 0.396E+02 0.259E+02 -.235E+01 -.289E+01 -.107E+01 -.261E+00 -.480E-04 -.258E-04 0.790E-05
-.300E+02 -.820E+02 0.378E+02 0.346E+02 0.880E+02 -.405E+02 -.466E+01 -.612E+01 0.264E+01 0.710E-04 0.589E-04 0.922E-05
-----------------------------------------------------------------------------------------------
-.352E+02 -.270E+02 0.676E+00 -.568E-13 -.128E-12 0.000E+00 0.352E+02 0.270E+02 -.682E+00 0.660E-04 -.162E-03 0.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73207 2.39090 4.87070 0.049380 0.039756 0.061766
5.48364 4.96960 4.91799 0.103642 -0.084505 -0.151808
2.88239 3.63113 6.43647 0.063602 -0.150332 0.030929
2.05301 5.91559 5.21203 0.093725 0.150909 0.019452
3.28179 2.25812 5.64176 -0.115393 0.112482 -0.011935
5.98948 3.42195 4.65552 0.061020 0.183479 -0.119731
2.50801 5.21691 6.64637 -0.087954 -0.110361 -0.028884
5.57480 6.52705 4.38431 0.216744 -0.102038 0.233155
3.39316 1.14498 6.63730 -0.039502 0.125348 -0.108999
2.24475 1.99422 4.59696 0.078002 -0.068759 0.096707
6.45385 3.32260 3.23711 0.004307 -0.116148 0.126960
7.07073 3.12815 5.64404 -0.083732 -0.062095 -0.098383
1.34173 5.23085 7.56363 -0.004637 0.046801 0.025130
3.68749 5.95218 7.18318 -0.029822 -0.057271 0.091140
4.63402 7.25079 5.28648 0.021841 0.264211 -0.107597
5.16690 6.67846 2.96388 -0.112761 -0.058986 -0.107745
6.97248 7.04787 4.51610 -0.119425 0.025535 0.064968
2.63058 6.64383 4.91674 -0.099034 -0.138026 -0.015128
-----------------------------------------------------------------------------------
total drift: 0.004155 0.001451 -0.004051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3201028172 eV
energy without entropy= -90.3431884888 energy(sigma->0) = -90.32779804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.235 2.970 0.005 4.211
3 1.232 2.984 0.004 4.220
4 1.247 2.939 0.011 4.196
5 0.670 0.949 0.306 1.925
6 0.671 0.953 0.304 1.928
7 0.674 0.960 0.299 1.932
8 0.688 0.980 0.204 1.872
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.701
User time (sec): 160.797
System time (sec): 0.904
Elapsed time (sec): 161.899
Maximum memory used (kb): 893996.
Average memory used (kb): N/A
Minor page faults: 170823
Major page faults: 0
Voluntary context switches: 4611