iterations/neb0_image03_iter146_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 03:17:43
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 0.462 0.254 0.491- 6 1.64 5 1.64
2 0.525 0.491 0.379- 6 1.63 8 1.64
3 0.313 0.351 0.697- 5 1.65 7 1.66
4 0.325 0.605 0.606- 18 0.96 7 1.65
5 0.326 0.235 0.582- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.582 0.347 0.432- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.265 0.507 0.724- 14 1.48 13 1.49 4 1.65 3 1.66
8 0.553 0.652 0.371- 16 1.48 17 1.49 15 1.49 2 1.64
9 0.335 0.102 0.650- 5 1.49
10 0.208 0.240 0.490- 5 1.50
11 0.644 0.273 0.319- 6 1.48
12 0.682 0.373 0.539- 6 1.49
13 0.116 0.518 0.725- 7 1.49
14 0.324 0.543 0.855- 7 1.48
15 0.423 0.716 0.335- 8 1.49
16 0.653 0.680 0.264- 8 1.48
17 0.606 0.709 0.498- 8 1.49
18 0.268 0.677 0.577- 4 0.96
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)
0.461764350 0.254019740 0.491340880
0.524922540 0.490712480 0.378523380
0.312695460 0.350615270 0.697347110
0.325423010 0.605472220 0.605633560
0.326172220 0.234527860 0.581565360
0.582134440 0.347210630 0.431645950
0.265057790 0.506956570 0.724043150
0.553007570 0.652334710 0.370505660
0.335495820 0.102390220 0.650098670
0.207922840 0.239866350 0.490116440
0.643854870 0.272703290 0.318998700
0.682246340 0.372528520 0.538602250
0.116192650 0.518012860 0.724894590
0.323752000 0.543080090 0.854506180
0.422603910 0.715754580 0.334885230
0.652648790 0.679590060 0.263851490
0.605820540 0.709347890 0.497677460
0.268371050 0.677394710 0.576821760
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)
0.46176435 0.25401974 0.49134088
0.52492254 0.49071248 0.37852338
0.31269546 0.35061527 0.69734711
0.32542301 0.60547222 0.60563356
0.32617222 0.23452786 0.58156536
0.58213444 0.34721063 0.43164595
0.26505779 0.50695657 0.72404315
0.55300757 0.65233471 0.37050566
0.33549582 0.10239022 0.65009867
0.20792284 0.23986635 0.49011644
0.64385487 0.27270329 0.31899870
0.68224634 0.37252852 0.53860225
0.11619265 0.51801286 0.72489459
0.32375200 0.54308009 0.85450618
0.42260391 0.71575458 0.33488523
0.65264879 0.67959006 0.26385149
0.60582054 0.70934789 0.49767746
0.26837105 0.67739471 0.57682176
position of ions in cartesian coordinates (Angst):
4.61764350 2.54019740 4.91340880
5.24922540 4.90712480 3.78523380
3.12695460 3.50615270 6.97347110
3.25423010 6.05472220 6.05633560
3.26172220 2.34527860 5.81565360
5.82134440 3.47210630 4.31645950
2.65057790 5.06956570 7.24043150
5.53007570 6.52334710 3.70505660
3.35495820 1.02390220 6.50098670
2.07922840 2.39866350 4.90116440
6.43854870 2.72703290 3.18998700
6.82246340 3.72528520 5.38602250
1.16192650 5.18012860 7.24894590
3.23752000 5.43080090 8.54506180
4.22603910 7.15754580 3.34885230
6.52648790 6.79590060 2.63851490
6.05820540 7.09347890 4.97677460
2.68371050 6.77394710 5.76821760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (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 : 632
total energy-change (2. order) : 0.3657396E+03 (-0.1432499E+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 = 912.58299335
-Hartree energ DENC = -2706.24233757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89541806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00446544
eigenvalues EBANDS = -273.21684646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.73957992 eV
energy without entropy = 365.74404536 energy(sigma->0) = 365.74106840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3644134E+03 (-0.3528746E+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 = 912.58299335
-Hartree energ DENC = -2706.24233757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89541806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00220285
eigenvalues EBANDS = -637.63689380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.32620087 eV
energy without entropy = 1.32399802 energy(sigma->0) = 1.32546659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9738227E+02 (-0.9707357E+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 = 912.58299335
-Hartree energ DENC = -2706.24233757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89541806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02481843
eigenvalues EBANDS = -735.04178102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05607077 eV
energy without entropy = -96.08088919 energy(sigma->0) = -96.06434358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4181324E+01 (-0.4171514E+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 = 912.58299335
-Hartree energ DENC = -2706.24233757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89541806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02914014
eigenvalues EBANDS = -739.22742676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23739479 eV
energy without entropy = -100.26653493 energy(sigma->0) = -100.24710817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8016253E-01 (-0.8013403E-01)
number of electron 49.9999936 magnetization
augmentation part 2.6711186 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2706.24233757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89541806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02871719
eigenvalues EBANDS = -739.30716634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31755733 eV
energy without entropy = -100.34627451 energy(sigma->0) = -100.32712972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8618171E+01 (-0.3079396E+01)
number of electron 49.9999945 magnetization
augmentation part 2.1093347 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2809.53843960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63474353
PAW double counting = 3108.30802519 -3046.72200895
entropy T*S EENTRO = 0.02773334
eigenvalues EBANDS = -632.62758478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69938674 eV
energy without entropy = -91.72712008 energy(sigma->0) = -91.70863119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8508591E+00 (-0.1804593E+00)
number of electron 49.9999947 magnetization
augmentation part 2.0233006 magnetization
Broyden mixing:
rms(total) = 0.48341E+00 rms(broyden)= 0.48335E+00
rms(prec ) = 0.59285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1335 1.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2836.41967716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75016843
PAW double counting = 4739.94586943 -4678.47260828
entropy T*S EENTRO = 0.02735596
eigenvalues EBANDS = -606.89778054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84852762 eV
energy without entropy = -90.87588358 energy(sigma->0) = -90.85764627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4015598E+00 (-0.5635660E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0457273 magnetization
Broyden mixing:
rms(total) = 0.16636E+00 rms(broyden)= 0.16635E+00
rms(prec ) = 0.23201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1908 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2852.07300276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01218446
PAW double counting = 5464.71549496 -5403.24892031
entropy T*S EENTRO = 0.02664303
eigenvalues EBANDS = -592.09751178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44696786 eV
energy without entropy = -90.47361089 energy(sigma->0) = -90.45584887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9589090E-01 (-0.1331967E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0495382 magnetization
Broyden mixing:
rms(total) = 0.43819E-01 rms(broyden)= 0.43795E-01
rms(prec ) = 0.91293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.3734 1.1130 1.1130 1.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2868.33975806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03597379
PAW double counting = 5762.52610740 -5701.11405260
entropy T*S EENTRO = 0.02576623
eigenvalues EBANDS = -576.70325827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35107696 eV
energy without entropy = -90.37684319 energy(sigma->0) = -90.35966570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078031E-02 (-0.4947139E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0388259 magnetization
Broyden mixing:
rms(total) = 0.34172E-01 rms(broyden)= 0.34156E-01
rms(prec ) = 0.60092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2296 2.2296 0.9395 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2877.14571604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40356670
PAW double counting = 5798.84819510 -5737.45126225
entropy T*S EENTRO = 0.02568586
eigenvalues EBANDS = -568.24161284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34299893 eV
energy without entropy = -90.36868479 energy(sigma->0) = -90.35156088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4407618E-02 (-0.9964332E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0440781 magnetization
Broyden mixing:
rms(total) = 0.12737E-01 rms(broyden)= 0.12728E-01
rms(prec ) = 0.34019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6956 2.1846 1.0536 1.0536 1.1373 1.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2878.44930999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34012844
PAW double counting = 5738.05051673 -5676.61238238
entropy T*S EENTRO = 0.02633348
eigenvalues EBANDS = -566.92083736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34740655 eV
energy without entropy = -90.37374003 energy(sigma->0) = -90.35618437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1949072E-02 (-0.4706909E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0440316 magnetization
Broyden mixing:
rms(total) = 0.11918E-01 rms(broyden)= 0.11916E-01
rms(prec ) = 0.23987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.7243 2.6701 0.9475 1.1754 1.1754 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2881.49441423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44612657
PAW double counting = 5748.47422320 -5687.03296318
entropy T*S EENTRO = 0.02611980
eigenvalues EBANDS = -563.98659233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34935562 eV
energy without entropy = -90.37547542 energy(sigma->0) = -90.35806222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4493020E-02 (-0.2030847E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0431779 magnetization
Broyden mixing:
rms(total) = 0.80126E-02 rms(broyden)= 0.80089E-02
rms(prec ) = 0.14920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
3.4447 2.4709 2.1706 0.9279 1.1095 1.1095 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2882.76987596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44121759
PAW double counting = 5731.85144534 -5670.40223088
entropy T*S EENTRO = 0.02582291
eigenvalues EBANDS = -562.71837219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35384864 eV
energy without entropy = -90.37967155 energy(sigma->0) = -90.36245628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.3329234E-02 (-0.8737532E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0424154 magnetization
Broyden mixing:
rms(total) = 0.53545E-02 rms(broyden)= 0.53535E-02
rms(prec ) = 0.88940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7592
4.6201 2.6083 2.2154 1.1708 1.1708 1.0897 0.9393 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.02419311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47381399
PAW double counting = 5741.12665254 -5679.67603156
entropy T*S EENTRO = 0.02585380
eigenvalues EBANDS = -561.50141807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35717787 eV
energy without entropy = -90.38303167 energy(sigma->0) = -90.36579581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2235672E-02 (-0.3839776E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0423245 magnetization
Broyden mixing:
rms(total) = 0.22494E-02 rms(broyden)= 0.22477E-02
rms(prec ) = 0.46947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
5.6390 2.6814 2.2682 1.6730 1.1529 1.1529 0.9354 1.0117 1.0430 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.37690536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47399573
PAW double counting = 5737.46785052 -5676.01797937
entropy T*S EENTRO = 0.02589821
eigenvalues EBANDS = -561.15041782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35941355 eV
energy without entropy = -90.38531175 energy(sigma->0) = -90.36804628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1914819E-02 (-0.2976448E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0429003 magnetization
Broyden mixing:
rms(total) = 0.23298E-02 rms(broyden)= 0.23285E-02
rms(prec ) = 0.34888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
5.8249 2.8424 2.5582 1.4441 1.2728 0.9150 1.0630 1.1918 1.1918 1.0598
1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.38887372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46613208
PAW double counting = 5737.45978573 -5676.00936860
entropy T*S EENTRO = 0.02596319
eigenvalues EBANDS = -561.13311160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36132837 eV
energy without entropy = -90.38729156 energy(sigma->0) = -90.36998276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6632384E-03 (-0.8253118E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0426347 magnetization
Broyden mixing:
rms(total) = 0.13817E-02 rms(broyden)= 0.13813E-02
rms(prec ) = 0.19739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.2968 3.1799 2.5524 1.8752 1.0738 1.0738 1.3347 1.1921 1.1921 1.0082
0.8554 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.46109969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46789729
PAW double counting = 5739.59192710 -5678.14244244
entropy T*S EENTRO = 0.02597411
eigenvalues EBANDS = -561.06239250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36199160 eV
energy without entropy = -90.38796571 energy(sigma->0) = -90.37064964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2935360E-03 (-0.6049812E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0426600 magnetization
Broyden mixing:
rms(total) = 0.10648E-02 rms(broyden)= 0.10642E-02
rms(prec ) = 0.14727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
6.7646 3.5849 2.5605 2.0897 1.2306 1.1440 1.1440 0.9329 1.0038 1.0030
1.0030 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.40903533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46435255
PAW double counting = 5739.47649959 -5678.02675781
entropy T*S EENTRO = 0.02595064
eigenvalues EBANDS = -561.11143932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36228514 eV
energy without entropy = -90.38823578 energy(sigma->0) = -90.37093535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1201390E-03 (-0.1639398E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0426884 magnetization
Broyden mixing:
rms(total) = 0.43946E-03 rms(broyden)= 0.43901E-03
rms(prec ) = 0.65799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
7.1052 3.8847 2.5087 2.3663 1.6664 1.1058 1.1058 1.0252 1.0252 1.1607
1.1607 1.0617 0.9052 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.39641081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46320477
PAW double counting = 5739.13233936 -5677.68263476
entropy T*S EENTRO = 0.02594064
eigenvalues EBANDS = -561.12298902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36240528 eV
energy without entropy = -90.38834592 energy(sigma->0) = -90.37105216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.1134290E-03 (-0.1558905E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0426773 magnetization
Broyden mixing:
rms(total) = 0.37511E-03 rms(broyden)= 0.37493E-03
rms(prec ) = 0.50182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.6177 4.2322 2.5627 2.5627 1.4989 1.4989 1.0279 1.0279 1.0370 1.0370
1.1622 1.1622 0.9605 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.38615619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46282033
PAW double counting = 5739.13507778 -5677.68532221
entropy T*S EENTRO = 0.02594432
eigenvalues EBANDS = -561.13302729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36251871 eV
energy without entropy = -90.38846303 energy(sigma->0) = -90.37116682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3099090E-04 (-0.3550197E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0426673 magnetization
Broyden mixing:
rms(total) = 0.23070E-03 rms(broyden)= 0.23068E-03
rms(prec ) = 0.31417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9816
7.6670 4.5968 2.6056 2.6056 1.8132 1.8132 1.1347 1.1347 1.0388 1.0388
1.1733 1.1733 1.0727 0.9371 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.37809654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46262048
PAW double counting = 5739.17806603 -5677.72832366
entropy T*S EENTRO = 0.02594416
eigenvalues EBANDS = -561.14090472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36254970 eV
energy without entropy = -90.38849386 energy(sigma->0) = -90.37119775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2395012E-04 (-0.6539391E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0426886 magnetization
Broyden mixing:
rms(total) = 0.31531E-03 rms(broyden)= 0.31510E-03
rms(prec ) = 0.39752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
7.7545 4.8058 2.7788 2.3806 2.3806 1.6347 1.1035 1.1035 1.0406 1.0406
1.2780 1.1342 1.1342 0.9454 0.9069 0.9069 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.37611365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46266701
PAW double counting = 5739.12629292 -5677.67651529
entropy T*S EENTRO = 0.02594441
eigenvalues EBANDS = -561.14299359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36257365 eV
energy without entropy = -90.38851806 energy(sigma->0) = -90.37122179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2734092E-05 (-0.1220459E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0426886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.58299335
-Hartree energ DENC = -2884.38367971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46309648
PAW double counting = 5739.16968298 -5677.71997439
entropy T*S EENTRO = 0.02594561
eigenvalues EBANDS = -561.13579190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36257638 eV
energy without entropy = -90.38852199 energy(sigma->0) = -90.37122492
--------------------------------------------------------------------------------------------------------
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 -79.7002 2 -79.5994 3 -79.6143 4 -79.6730 5 -93.1259
6 -93.0350 7 -92.9742 8 -92.6004 9 -39.6760 10 -39.6311
11 -39.6030 12 -39.5950 13 -39.5635 14 -39.4745 15 -39.5495
16 -39.5515 17 -39.5883 18 -44.1576
E-fermi : -5.7540 XC(G=0): -2.6554 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2670 2.00000
2 -24.0193 2.00000
3 -23.6410 2.00000
4 -23.3225 2.00000
5 -14.0457 2.00000
6 -13.2996 2.00000
7 -12.5193 2.00000
8 -11.4814 2.00000
9 -10.4638 2.00000
10 -9.9475 2.00000
11 -9.4221 2.00000
12 -9.2350 2.00000
13 -8.9680 2.00000
14 -8.7628 2.00000
15 -8.2488 2.00000
16 -8.0880 2.00000
17 -7.8342 2.00000
18 -7.4441 2.00000
19 -7.2341 2.00000
20 -7.0609 2.00000
21 -6.6899 2.00000
22 -6.3640 2.00014
23 -6.2697 2.00162
24 -6.0296 2.06509
25 -5.8947 1.92218
26 -0.0508 0.00000
27 0.2186 0.00000
28 0.4974 0.00000
29 0.6514 0.00000
30 0.8057 0.00000
31 1.1870 0.00000
32 1.4364 0.00000
33 1.4967 0.00000
34 1.6438 0.00000
35 1.6722 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2675 2.00000
2 -24.0198 2.00000
3 -23.6415 2.00000
4 -23.3229 2.00000
5 -14.0460 2.00000
6 -13.2999 2.00000
7 -12.5198 2.00000
8 -11.4819 2.00000
9 -10.4626 2.00000
10 -9.9487 2.00000
11 -9.4242 2.00000
12 -9.2349 2.00000
13 -8.9670 2.00000
14 -8.7635 2.00000
15 -8.2494 2.00000
16 -8.0884 2.00000
17 -7.8349 2.00000
18 -7.4444 2.00000
19 -7.2356 2.00000
20 -7.0625 2.00000
21 -6.6907 2.00000
22 -6.3648 2.00014
23 -6.2709 2.00158
24 -6.0248 2.06663
25 -5.9016 1.94466
26 0.1081 0.00000
27 0.2554 0.00000
28 0.4789 0.00000
29 0.6061 0.00000
30 0.7724 0.00000
31 0.9727 0.00000
32 1.3221 0.00000
33 1.4371 0.00000
34 1.6730 0.00000
35 1.7279 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2675 2.00000
2 -24.0197 2.00000
3 -23.6415 2.00000
4 -23.3229 2.00000
5 -14.0455 2.00000
6 -13.2998 2.00000
7 -12.5212 2.00000
8 -11.4823 2.00000
9 -10.4603 2.00000
10 -9.9485 2.00000
11 -9.4247 2.00000
12 -9.2389 2.00000
13 -8.9671 2.00000
14 -8.7599 2.00000
15 -8.2501 2.00000
16 -8.0899 2.00000
17 -7.8364 2.00000
18 -7.4439 2.00000
19 -7.2329 2.00000
20 -7.0651 2.00000
21 -6.6889 2.00000
22 -6.3651 2.00014
23 -6.2681 2.00168
24 -6.0299 2.06500
25 -5.8942 1.92026
26 0.0020 0.00000
27 0.2489 0.00000
28 0.4704 0.00000
29 0.6448 0.00000
30 0.9402 0.00000
31 1.0334 0.00000
32 1.1451 0.00000
33 1.5731 0.00000
34 1.6685 0.00000
35 1.6927 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2676 2.00000
2 -24.0198 2.00000
3 -23.6414 2.00000
4 -23.3229 2.00000
5 -14.0460 2.00000
6 -13.2997 2.00000
7 -12.5199 2.00000
8 -11.4821 2.00000
9 -10.4637 2.00000
10 -9.9480 2.00000
11 -9.4229 2.00000
12 -9.2360 2.00000
13 -8.9671 2.00000
14 -8.7646 2.00000
15 -8.2469 2.00000
16 -8.0906 2.00000
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19 -7.2365 2.00000
20 -7.0616 2.00000
21 -6.6889 2.00000
22 -6.3647 2.00014
23 -6.2708 2.00158
24 -6.0308 2.06470
25 -5.8958 1.92583
26 0.0158 0.00000
27 0.2357 0.00000
28 0.5057 0.00000
29 0.6640 0.00000
30 0.7329 0.00000
31 1.1319 0.00000
32 1.2907 0.00000
33 1.5301 0.00000
34 1.5657 0.00000
35 1.7244 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2675 2.00000
2 -24.0197 2.00000
3 -23.6414 2.00000
4 -23.3230 2.00000
5 -14.0455 2.00000
6 -13.2997 2.00000
7 -12.5211 2.00000
8 -11.4824 2.00000
9 -10.4589 2.00000
10 -9.9492 2.00000
11 -9.4262 2.00000
12 -9.2383 2.00000
13 -8.9656 2.00000
14 -8.7600 2.00000
15 -8.2502 2.00000
16 -8.0900 2.00000
17 -7.8366 2.00000
18 -7.4437 2.00000
19 -7.2334 2.00000
20 -7.0659 2.00000
21 -6.6889 2.00000
22 -6.3651 2.00014
23 -6.2682 2.00168
24 -6.0246 2.06670
25 -5.9002 1.94036
26 0.1324 0.00000
27 0.2909 0.00000
28 0.5347 0.00000
29 0.5683 0.00000
30 0.8162 0.00000
31 1.0354 0.00000
32 1.2099 0.00000
33 1.3536 0.00000
34 1.4747 0.00000
35 1.6867 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2674 2.00000
2 -24.0196 2.00000
3 -23.6416 2.00000
4 -23.3230 2.00000
5 -14.0456 2.00000
6 -13.2995 2.00000
7 -12.5213 2.00000
8 -11.4824 2.00000
9 -10.4599 2.00000
10 -9.9486 2.00000
11 -9.4250 2.00000
12 -9.2393 2.00000
13 -8.9654 2.00000
14 -8.7612 2.00000
15 -8.2475 2.00000
16 -8.0921 2.00000
17 -7.8364 2.00000
18 -7.4435 2.00000
19 -7.2344 2.00000
20 -7.0648 2.00000
21 -6.6874 2.00000
22 -6.3652 2.00014
23 -6.2685 2.00167
24 -6.0304 2.06484
25 -5.8943 1.92070
26 0.0256 0.00000
27 0.2794 0.00000
28 0.4903 0.00000
29 0.6658 0.00000
30 0.8724 0.00000
31 1.0717 0.00000
32 1.2645 0.00000
33 1.3937 0.00000
34 1.5509 0.00000
35 1.6331 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2675 2.00000
2 -24.0197 2.00000
3 -23.6414 2.00000
4 -23.3230 2.00000
5 -14.0461 2.00000
6 -13.2997 2.00000
7 -12.5200 2.00000
8 -11.4821 2.00000
9 -10.4622 2.00000
10 -9.9488 2.00000
11 -9.4244 2.00000
12 -9.2353 2.00000
13 -8.9656 2.00000
14 -8.7646 2.00000
15 -8.2470 2.00000
16 -8.0907 2.00000
17 -7.8348 2.00000
18 -7.4438 2.00000
19 -7.2371 2.00000
20 -7.0624 2.00000
21 -6.6892 2.00000
22 -6.3649 2.00014
23 -6.2711 2.00157
24 -6.0250 2.06656
25 -5.9020 1.94602
26 0.1204 0.00000
27 0.2783 0.00000
28 0.5264 0.00000
29 0.6586 0.00000
30 0.8071 0.00000
31 1.0053 0.00000
32 1.2489 0.00000
33 1.4057 0.00000
34 1.5099 0.00000
35 1.6574 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2671 2.00000
2 -24.0193 2.00000
3 -23.6411 2.00000
4 -23.3226 2.00000
5 -14.0454 2.00000
6 -13.2993 2.00000
7 -12.5210 2.00000
8 -11.4822 2.00000
9 -10.4582 2.00000
10 -9.9490 2.00000
11 -9.4262 2.00000
12 -9.2383 2.00000
13 -8.9638 2.00000
14 -8.7608 2.00000
15 -8.2473 2.00000
16 -8.0918 2.00000
17 -7.8361 2.00000
18 -7.4424 2.00000
19 -7.2344 2.00000
20 -7.0651 2.00000
21 -6.6870 2.00000
22 -6.3648 2.00014
23 -6.2681 2.00168
24 -6.0243 2.06677
25 -5.8999 1.93955
26 0.1377 0.00000
27 0.3095 0.00000
28 0.5514 0.00000
29 0.5736 0.00000
30 0.9103 0.00000
31 1.1110 0.00000
32 1.2426 0.00000
33 1.3626 0.00000
34 1.3866 0.00000
35 1.7104 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 -0.036 -0.014 0.007 0.046 0.018 -0.009
-16.766 20.573 0.046 0.018 -0.009 -0.058 -0.023 0.011
-0.036 0.046 -10.254 0.025 -0.048 12.666 -0.034 0.064
-0.014 0.018 0.025 -10.261 0.066 -0.034 12.676 -0.089
0.007 -0.009 -0.048 0.066 -10.334 0.064 -0.089 12.774
0.046 -0.058 12.666 -0.034 0.064 -15.566 0.046 -0.086
0.018 -0.023 -0.034 12.676 -0.089 0.046 -15.579 0.119
-0.009 0.011 0.064 -0.089 12.774 -0.086 0.119 -15.711
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.126 0.050 -0.022 0.050 0.020 -0.009
0.579 0.140 0.117 0.047 -0.022 0.023 0.009 -0.004
0.126 0.117 2.285 -0.050 0.096 0.288 -0.034 0.065
0.050 0.047 -0.050 2.304 -0.136 -0.034 0.298 -0.092
-0.022 -0.022 0.096 -0.136 2.446 0.065 -0.092 0.396
0.050 0.023 0.288 -0.034 0.065 0.041 -0.010 0.019
0.020 0.009 -0.034 0.298 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.065 -0.092 0.396 0.019 -0.026 0.073
------------------------ 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 -89.66758 1003.85126 -1.60276 -1.19314 -150.41635 -643.17158
Hartree 677.16860 1417.30360 789.91321 1.34951 -77.33533 -468.67449
E(xc) -204.33693 -203.52542 -204.49725 -0.08758 -0.22616 -0.33626
Local -1172.66087 -2968.73967 -1381.31330 -7.91307 215.79204 1101.72507
n-local 15.90794 16.88841 16.70915 -0.02123 -0.25822 0.53753
augment 7.66168 6.12071 7.94681 0.56398 0.63120 0.23247
Kinetic 755.51613 717.73785 763.15050 7.21738 11.44638 9.55679
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8779811 -2.8302011 -2.1605728 -0.0841382 -0.3664382 -0.1304859
in kB -4.6110361 -4.5344841 -3.4616207 -0.1348043 -0.5870990 -0.2090616
external PRESSURE = -4.2023803 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
-----------------------------------------------------------------------------------------------
-.440E+02 0.170E+03 0.546E+02 0.468E+02 -.185E+03 -.605E+02 -.291E+01 0.148E+02 0.592E+01 -.123E-04 -.173E-03 0.705E-04
-.173E+02 -.401E+02 0.131E+03 -.459E-01 0.369E+02 -.140E+03 0.174E+02 0.305E+01 0.901E+01 -.286E-04 -.363E-06 -.282E-03
0.463E+02 0.804E+02 -.168E+03 -.395E+02 -.876E+02 0.186E+03 -.693E+01 0.744E+01 -.181E+02 -.178E-03 -.263E-03 0.199E-03
0.148E+01 -.143E+03 0.889E+01 0.340E+02 0.132E+03 -.192E+02 -.352E+02 0.107E+02 0.104E+02 -.405E-03 0.434E-03 0.159E-03
0.102E+03 0.144E+03 0.189E+01 -.104E+03 -.147E+03 -.237E+01 0.258E+01 0.225E+01 0.484E+00 -.922E-03 -.420E-04 0.784E-03
-.159E+03 0.634E+02 0.380E+02 0.164E+03 -.637E+02 -.380E+02 -.397E+01 0.273E+00 0.217E-01 0.593E-03 0.105E-02 -.660E-03
0.993E+02 -.569E+02 -.136E+03 -.101E+03 0.593E+02 0.138E+03 0.200E+01 -.282E+01 -.262E+01 -.112E-03 -.492E-03 0.231E-03
-.527E+02 -.145E+03 0.498E+02 0.535E+02 0.148E+03 -.504E+02 -.108E+01 -.310E+01 0.608E+00 -.116E-03 -.546E-03 -.120E-04
0.589E+01 0.451E+02 -.213E+02 -.568E+01 -.478E+02 0.227E+02 -.203E+00 0.280E+01 -.146E+01 -.595E-04 -.411E-04 0.337E-06
0.445E+02 0.152E+02 0.272E+02 -.469E+02 -.151E+02 -.291E+02 0.245E+01 -.108E+00 0.191E+01 -.557E-04 -.358E-04 0.371E-04
-.307E+02 0.268E+02 0.365E+02 0.320E+02 -.284E+02 -.389E+02 -.133E+01 0.160E+01 0.242E+01 0.598E-04 -.283E-04 -.115E-04
-.458E+02 0.117E+01 -.268E+02 0.480E+02 -.635E+00 0.292E+02 -.212E+01 -.531E+00 -.227E+01 0.634E-04 -.926E-05 -.345E-04
0.495E+02 -.850E+01 -.135E+02 -.526E+02 0.867E+01 0.135E+02 0.311E+01 -.219E+00 -.372E-01 -.345E-05 -.208E-04 0.652E-05
-.704E+01 -.166E+02 -.475E+02 0.839E+01 0.174E+02 0.506E+02 -.131E+01 -.791E+00 -.287E+01 -.196E-04 -.404E-05 0.436E-05
0.249E+02 -.303E+02 0.224E+02 -.275E+02 0.316E+02 -.231E+02 0.270E+01 -.128E+01 0.747E+00 0.436E-04 0.212E-04 0.181E-04
-.294E+02 -.191E+02 0.310E+02 0.316E+02 0.197E+02 -.334E+02 -.210E+01 -.581E+00 0.225E+01 -.192E-04 0.307E-04 0.816E-05
-.254E+02 -.291E+02 -.231E+02 0.265E+02 0.302E+02 0.259E+02 -.108E+01 -.121E+01 -.266E+01 -.307E-04 0.389E-04 -.434E-04
0.615E+02 -.843E+02 0.280E+02 -.666E+02 0.910E+02 -.309E+02 0.488E+01 -.646E+01 0.272E+01 -.165E-03 0.242E-03 -.551E-04
-----------------------------------------------------------------------------------------------
0.231E+02 -.258E+02 -.642E+01 0.568E-13 0.284E-13 -.711E-13 -.231E+02 0.258E+02 0.643E+01 -.137E-02 0.162E-03 0.419E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61764 2.54020 4.91341 -0.108000 -0.061041 0.032926
5.24923 4.90712 3.78523 0.062437 -0.227798 -0.028664
3.12695 3.50615 6.97347 -0.085724 0.265369 -0.140646
3.25423 6.05472 6.05634 0.265285 -0.233565 0.057955
3.26172 2.34528 5.81565 -0.051599 0.034277 0.000120
5.82134 3.47211 4.31646 0.134375 -0.063377 0.031051
2.65058 5.06957 7.24043 -0.021085 -0.355188 0.123678
5.53008 6.52335 3.70506 -0.287965 0.247003 -0.037741
3.35496 1.02390 6.50099 0.012762 0.094410 -0.024546
2.07923 2.39866 4.90116 0.055597 0.000906 0.044801
6.43855 2.72703 3.18999 -0.034199 -0.014106 -0.063377
6.82246 3.72529 5.38602 0.060715 0.000656 0.108702
1.16193 5.18013 7.24895 0.002267 -0.043170 -0.009972
3.23752 5.43080 8.54506 0.041396 0.034595 0.170610
4.22604 7.15755 3.34885 0.086991 0.082235 0.016460
6.52649 6.79590 2.63851 0.096412 0.028784 -0.146393
6.05821 7.09348 4.97677 -0.008768 -0.068339 0.069762
2.68371 6.77395 5.76822 -0.220896 0.278350 -0.204727
-----------------------------------------------------------------------------------
total drift: -0.009335 -0.008736 0.010417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3625763826 eV
energy without entropy= -90.3885219928 energy(sigma->0) = -90.37122492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.235 2.977 0.005 4.217
3 1.237 2.966 0.005 4.208
4 1.244 2.955 0.011 4.209
5 0.670 0.953 0.306 1.929
6 0.670 0.966 0.315 1.951
7 0.675 0.960 0.296 1.931
8 0.688 0.982 0.206 1.876
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.002
User time (sec): 159.086
System time (sec): 0.916
Elapsed time (sec): 160.168
Maximum memory used (kb): 886972.
Average memory used (kb): N/A
Minor page faults: 173146
Major page faults: 0
Voluntary context switches: 2904