./iterations/neb0_image02_iter26_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 2024.09.29 21:40:36
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 0.469 0.239 0.475- 5 1.64 6 1.64
2 0.546 0.476 0.373- 6 1.64 8 1.65
3 0.333 0.377 0.660- 5 1.64 7 1.66
4 0.283 0.640 0.605- 18 0.92 7 1.67
5 0.330 0.246 0.562- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.598 0.331 0.432- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.270 0.519 0.719- 13 1.48 14 1.49 3 1.66 4 1.67
8 0.528 0.640 0.379- 17 1.48 16 1.48 15 1.50 2 1.65
9 0.321 0.122 0.645- 5 1.49
10 0.214 0.254 0.467- 5 1.49
11 0.670 0.251 0.330- 6 1.49
12 0.686 0.346 0.552- 6 1.50
13 0.125 0.497 0.736- 7 1.48
14 0.342 0.542 0.848- 7 1.49
15 0.387 0.687 0.356- 8 1.50
16 0.607 0.702 0.269- 8 1.48
17 0.565 0.686 0.514- 8 1.48
18 0.334 0.718 0.609- 4 0.92
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)
0.468855300 0.238549650 0.474508650
0.546423580 0.475936300 0.373472110
0.333241040 0.377025480 0.659863430
0.283354820 0.640278510 0.605384850
0.329887360 0.246016520 0.561632550
0.597820210 0.331046360 0.431822500
0.270318410 0.518608880 0.718687320
0.528405690 0.640355390 0.378599620
0.321020740 0.122379510 0.645190390
0.214251060 0.254188700 0.467401720
0.670372210 0.250517590 0.329566760
0.686042730 0.345784320 0.551916670
0.124960940 0.497211310 0.736470920
0.341661610 0.541557470 0.848012710
0.387392710 0.687265240 0.355654590
0.607209420 0.702380230 0.269470970
0.565165800 0.685819090 0.514482440
0.333702530 0.717597420 0.608919780
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)
0.46885530 0.23854965 0.47450865
0.54642358 0.47593630 0.37347211
0.33324104 0.37702548 0.65986343
0.28335482 0.64027851 0.60538485
0.32988736 0.24601652 0.56163255
0.59782021 0.33104636 0.43182250
0.27031841 0.51860888 0.71868732
0.52840569 0.64035539 0.37859962
0.32102074 0.12237951 0.64519039
0.21425106 0.25418870 0.46740172
0.67037221 0.25051759 0.32956676
0.68604273 0.34578432 0.55191667
0.12496094 0.49721131 0.73647092
0.34166161 0.54155747 0.84801271
0.38739271 0.68726524 0.35565459
0.60720942 0.70238023 0.26947097
0.56516580 0.68581909 0.51448244
0.33370253 0.71759742 0.60891978
position of ions in cartesian coordinates (Angst):
4.68855300 2.38549650 4.74508650
5.46423580 4.75936300 3.73472110
3.33241040 3.77025480 6.59863430
2.83354820 6.40278510 6.05384850
3.29887360 2.46016520 5.61632550
5.97820210 3.31046360 4.31822500
2.70318410 5.18608880 7.18687320
5.28405690 6.40355390 3.78599620
3.21020740 1.22379510 6.45190390
2.14251060 2.54188700 4.67401720
6.70372210 2.50517590 3.29566760
6.86042730 3.45784320 5.51916670
1.24960940 4.97211310 7.36470920
3.41661610 5.41557470 8.48012710
3.87392710 6.87265240 3.55654590
6.07209420 7.02380230 2.69470970
5.65165800 6.85819090 5.14482440
3.33702530 7.17597420 6.08919780
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4057 (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) : 0.3678472E+03 (-0.1429907E+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 = 900.36281875
-Hartree energ DENC = -2694.13152941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89495422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00462534
eigenvalues EBANDS = -270.99926059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.84717562 eV
energy without entropy = 367.85180096 energy(sigma->0) = 367.84871740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634753E+03 (-0.3489920E+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 = 900.36281875
-Hartree energ DENC = -2694.13152941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89495422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00378415
eigenvalues EBANDS = -634.48300500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.37184070 eV
energy without entropy = 4.36805655 energy(sigma->0) = 4.37057932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9988200E+02 (-0.9954401E+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 = 900.36281875
-Hartree energ DENC = -2694.13152941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89495422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806393
eigenvalues EBANDS = -734.37928599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51016050 eV
energy without entropy = -95.52822443 energy(sigma->0) = -95.51618181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4573937E+01 (-0.4563000E+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 = 900.36281875
-Hartree energ DENC = -2694.13152941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89495422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02916920
eigenvalues EBANDS = -738.96432854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08409779 eV
energy without entropy = -100.11326699 energy(sigma->0) = -100.09382086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8651098E-01 (-0.8646680E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6916061 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2694.13152941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89495422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02856332
eigenvalues EBANDS = -739.05023364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17060877 eV
energy without entropy = -100.19917208 energy(sigma->0) = -100.18012987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8705345E+01 (-0.3114242E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1282050 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
1.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2797.58776350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67246677
PAW double counting = 3088.92994600 -3027.36041044
entropy T*S EENTRO = 0.01989661
eigenvalues EBANDS = -632.13736886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46526347 eV
energy without entropy = -91.48516008 energy(sigma->0) = -91.47189567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8123713E+00 (-0.1864687E+00)
number of electron 49.9999930 magnetization
augmentation part 2.0370138 magnetization
Broyden mixing:
rms(total) = 0.48210E+00 rms(broyden)= 0.48203E+00
rms(prec ) = 0.59075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
1.1554 1.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2823.82849081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75677853
PAW double counting = 4698.48905426 -4637.04306907
entropy T*S EENTRO = 0.01884654
eigenvalues EBANDS = -607.04398157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65289217 eV
energy without entropy = -90.67173872 energy(sigma->0) = -90.65917435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3861186E+00 (-0.5477826E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0602727 magnetization
Broyden mixing:
rms(total) = 0.17348E+00 rms(broyden)= 0.17346E+00
rms(prec ) = 0.23706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1982 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2838.55484215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96328221
PAW double counting = 5369.15150578 -5307.70907938
entropy T*S EENTRO = 0.01745471
eigenvalues EBANDS = -593.13306466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26677355 eV
energy without entropy = -90.28422826 energy(sigma->0) = -90.27259178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9558057E-01 (-0.1477850E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0634259 magnetization
Broyden mixing:
rms(total) = 0.43783E-01 rms(broyden)= 0.43760E-01
rms(prec ) = 0.87973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.3584 1.1014 1.1014 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2855.21774183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03124965
PAW double counting = 5675.02958153 -5613.64714016
entropy T*S EENTRO = 0.01715773
eigenvalues EBANDS = -577.38226985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17119297 eV
energy without entropy = -90.18835071 energy(sigma->0) = -90.17691222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7068331E-02 (-0.4336359E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0535191 magnetization
Broyden mixing:
rms(total) = 0.31008E-01 rms(broyden)= 0.30995E-01
rms(prec ) = 0.54892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.2897 2.2897 0.9220 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2863.96227852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39325304
PAW double counting = 5704.63420014 -5643.26532999
entropy T*S EENTRO = 0.01702005
eigenvalues EBANDS = -568.97895930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16412464 eV
energy without entropy = -90.18114469 energy(sigma->0) = -90.16979799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3857666E-02 (-0.6801222E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0556874 magnetization
Broyden mixing:
rms(total) = 0.13742E-01 rms(broyden)= 0.13740E-01
rms(prec ) = 0.32841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6553 2.0041 1.0258 1.1737 1.2232 1.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2865.44640913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35884976
PAW double counting = 5653.79115036 -5592.38938552
entropy T*S EENTRO = 0.01683889
eigenvalues EBANDS = -567.49699661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16798231 eV
energy without entropy = -90.18482120 energy(sigma->0) = -90.17359527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3377494E-02 (-0.6259392E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0592380 magnetization
Broyden mixing:
rms(total) = 0.12599E-01 rms(broyden)= 0.12590E-01
rms(prec ) = 0.23062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.7465 2.4968 0.9390 1.1242 1.1242 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2867.97023429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43134386
PAW double counting = 5652.30056241 -5590.88648301
entropy T*S EENTRO = 0.01676266
eigenvalues EBANDS = -565.06128138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17135980 eV
energy without entropy = -90.18812246 energy(sigma->0) = -90.17694736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2513159E-02 (-0.1305534E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0578999 magnetization
Broyden mixing:
rms(total) = 0.69062E-02 rms(broyden)= 0.69051E-02
rms(prec ) = 0.14711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
3.4632 2.4507 2.2223 0.9467 1.1011 1.1011 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2868.85267172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42272862
PAW double counting = 5637.65502566 -5576.23825178
entropy T*S EENTRO = 0.01673192
eigenvalues EBANDS = -564.17540561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17387296 eV
energy without entropy = -90.19060488 energy(sigma->0) = -90.17945027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3438428E-02 (-0.1311623E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0569157 magnetization
Broyden mixing:
rms(total) = 0.51314E-02 rms(broyden)= 0.51287E-02
rms(prec ) = 0.86188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
4.4128 2.4664 2.3785 1.1330 1.1330 1.0260 0.8854 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.37831812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45613033
PAW double counting = 5646.16838877 -5584.75025494
entropy T*S EENTRO = 0.01663794
eigenvalues EBANDS = -562.68786533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17731139 eV
energy without entropy = -90.19394933 energy(sigma->0) = -90.18285737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2099774E-02 (-0.2570259E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0563134 magnetization
Broyden mixing:
rms(total) = 0.36368E-02 rms(broyden)= 0.36360E-02
rms(prec ) = 0.58381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8046
5.2837 2.6922 2.2894 1.5230 1.0987 1.0987 1.0969 1.0969 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.75656168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46201749
PAW double counting = 5648.23004966 -5586.81419291
entropy T*S EENTRO = 0.01661447
eigenvalues EBANDS = -562.31530813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17941116 eV
energy without entropy = -90.19602563 energy(sigma->0) = -90.18494932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1687870E-02 (-0.6873513E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0578320 magnetization
Broyden mixing:
rms(total) = 0.37540E-02 rms(broyden)= 0.37507E-02
rms(prec ) = 0.51224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.9016 2.9160 2.4742 1.8798 1.0502 1.0502 1.1598 1.1598 1.1267 0.8996
0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.72497180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44852598
PAW double counting = 5643.66832826 -5582.24952244
entropy T*S EENTRO = 0.01660011
eigenvalues EBANDS = -562.33802909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18109903 eV
energy without entropy = -90.19769914 energy(sigma->0) = -90.18663240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6590736E-03 (-0.1557947E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0576223 magnetization
Broyden mixing:
rms(total) = 0.18006E-02 rms(broyden)= 0.18000E-02
rms(prec ) = 0.23941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
6.2210 2.8839 2.4012 1.9767 1.0277 1.0277 1.1551 1.1551 1.0736 1.0736
0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.79269674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44910941
PAW double counting = 5645.84023428 -5584.42180555
entropy T*S EENTRO = 0.01658655
eigenvalues EBANDS = -562.27115601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18175811 eV
energy without entropy = -90.19834466 energy(sigma->0) = -90.18728696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1613904E-03 (-0.3908871E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0574391 magnetization
Broyden mixing:
rms(total) = 0.96672E-03 rms(broyden)= 0.96635E-03
rms(prec ) = 0.14194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
6.7944 3.3888 2.4852 2.4852 1.4669 1.0284 1.0284 1.1165 1.1165 1.0799
1.0799 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.78485649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44888185
PAW double counting = 5646.06348471 -5584.64516559
entropy T*S EENTRO = 0.01658786
eigenvalues EBANDS = -562.27882178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18191950 eV
energy without entropy = -90.19850735 energy(sigma->0) = -90.18744878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.2686481E-03 (-0.4578442E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0572677 magnetization
Broyden mixing:
rms(total) = 0.58550E-03 rms(broyden)= 0.58472E-03
rms(prec ) = 0.78401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.3517 4.0219 2.6519 2.2061 1.6561 1.0002 1.0002 1.0771 1.0771 1.0966
1.0966 0.9529 0.8453 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.78036657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44838829
PAW double counting = 5647.37404027 -5585.95574818
entropy T*S EENTRO = 0.01658261
eigenvalues EBANDS = -562.28305451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18218815 eV
energy without entropy = -90.19877075 energy(sigma->0) = -90.18771568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2989787E-04 (-0.8298650E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0571901 magnetization
Broyden mixing:
rms(total) = 0.71256E-03 rms(broyden)= 0.71245E-03
rms(prec ) = 0.90136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
7.4089 4.0370 2.6237 2.2300 1.7178 1.0722 1.0722 1.0200 1.0200 1.0932
1.0932 0.9548 0.8626 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.79193837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44925325
PAW double counting = 5647.59738468 -5586.17932439
entropy T*S EENTRO = 0.01658343
eigenvalues EBANDS = -562.27214660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18221804 eV
energy without entropy = -90.19880147 energy(sigma->0) = -90.18774585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3683852E-04 (-0.4576412E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0571595 magnetization
Broyden mixing:
rms(total) = 0.33075E-03 rms(broyden)= 0.33063E-03
rms(prec ) = 0.44526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.7036 4.4015 2.5910 2.5910 1.8309 1.8309 1.1104 1.1104 1.0243 1.0243
1.1261 1.1261 0.9089 0.9089 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.78292751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44893284
PAW double counting = 5647.09397637 -5585.67594604
entropy T*S EENTRO = 0.01658472
eigenvalues EBANDS = -562.28084521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18225488 eV
energy without entropy = -90.19883961 energy(sigma->0) = -90.18778312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3600310E-04 (-0.1484572E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0573291 magnetization
Broyden mixing:
rms(total) = 0.53119E-03 rms(broyden)= 0.53077E-03
rms(prec ) = 0.67015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.7709 4.7523 2.7810 2.7810 1.9341 1.7850 1.0878 1.0878 1.0403 1.0403
1.1061 1.1061 0.8807 0.8807 0.9166 0.9166 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.75762981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44765949
PAW double counting = 5646.41927428 -5585.00103291
entropy T*S EENTRO = 0.01658183
eigenvalues EBANDS = -562.30511370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18229089 eV
energy without entropy = -90.19887272 energy(sigma->0) = -90.18781816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3314795E-05 (-0.1636746E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0573291 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.36281875
-Hartree energ DENC = -2870.76632302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44816695
PAW double counting = 5646.64280716 -5585.22470242
entropy T*S EENTRO = 0.01658183
eigenvalues EBANDS = -562.29679466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18229420 eV
energy without entropy = -90.19887603 energy(sigma->0) = -90.18782148
--------------------------------------------------------------------------------------------------------
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 -79.5669 2 -79.7031 3 -79.6101 4 -79.7234 5 -93.0644
6 -93.0782 7 -93.1312 8 -92.7647 9 -39.6094 10 -39.5623
11 -39.5540 12 -39.5184 13 -39.5816 14 -39.7653 15 -39.4980
16 -39.7381 17 -39.8507 18 -44.7285
E-fermi : -5.6987 XC(G=0): -2.6479 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3151 2.00000
2 -24.0166 2.00000
3 -23.6312 2.00000
4 -23.2693 2.00000
5 -14.0888 2.00000
6 -13.5556 2.00000
7 -12.7219 2.00000
8 -11.6267 2.00000
9 -10.5061 2.00000
10 -9.8469 2.00000
11 -9.3792 2.00000
12 -9.3081 2.00000
13 -8.9124 2.00000
14 -8.5043 2.00000
15 -8.4693 2.00000
16 -8.1614 2.00000
17 -7.8432 2.00000
18 -7.4816 2.00000
19 -7.1306 2.00000
20 -6.8845 2.00000
21 -6.8277 2.00000
22 -6.4293 2.00000
23 -6.2691 2.00042
24 -6.0982 2.01613
25 -5.8603 1.98419
26 -0.0332 0.00000
27 0.0699 0.00000
28 0.5815 0.00000
29 0.6412 0.00000
30 0.7165 0.00000
31 1.1835 0.00000
32 1.3615 0.00000
33 1.5238 0.00000
34 1.6101 0.00000
35 1.7887 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3157 2.00000
2 -24.0170 2.00000
3 -23.6317 2.00000
4 -23.2698 2.00000
5 -14.0890 2.00000
6 -13.5559 2.00000
7 -12.7223 2.00000
8 -11.6273 2.00000
9 -10.5056 2.00000
10 -9.8468 2.00000
11 -9.3816 2.00000
12 -9.3084 2.00000
13 -8.9124 2.00000
14 -8.5045 2.00000
15 -8.4689 2.00000
16 -8.1617 2.00000
17 -7.8445 2.00000
18 -7.4821 2.00000
19 -7.1324 2.00000
20 -6.8858 2.00000
21 -6.8293 2.00000
22 -6.4310 2.00000
23 -6.2708 2.00040
24 -6.0931 2.01750
25 -5.8650 1.99543
26 -0.0104 0.00000
27 0.2118 0.00000
28 0.5345 0.00000
29 0.6979 0.00000
30 0.7378 0.00000
31 0.9751 0.00000
32 1.3373 0.00000
33 1.4067 0.00000
34 1.6600 0.00000
35 1.7210 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3159 2.00000
2 -24.0170 2.00000
3 -23.6316 2.00000
4 -23.2698 2.00000
5 -14.0881 2.00000
6 -13.5559 2.00000
7 -12.7245 2.00000
8 -11.6273 2.00000
9 -10.5027 2.00000
10 -9.8465 2.00000
11 -9.3792 2.00000
12 -9.3125 2.00000
13 -8.9119 2.00000
14 -8.5055 2.00000
15 -8.4723 2.00000
16 -8.1628 2.00000
17 -7.8462 2.00000
18 -7.4809 2.00000
19 -7.1320 2.00000
20 -6.8810 2.00000
21 -6.8253 2.00000
22 -6.4357 2.00000
23 -6.2675 2.00044
24 -6.0988 2.01597
25 -5.8547 1.96963
26 -0.0248 0.00000
27 0.1050 0.00000
28 0.4755 0.00000
29 0.6610 0.00000
30 0.9411 0.00000
31 1.0064 0.00000
32 1.1209 0.00000
33 1.5298 0.00000
34 1.5955 0.00000
35 1.6684 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3158 2.00000
2 -24.0171 2.00000
3 -23.6316 2.00000
4 -23.2697 2.00000
5 -14.0891 2.00000
6 -13.5557 2.00000
7 -12.7224 2.00000
8 -11.6275 2.00000
9 -10.5059 2.00000
10 -9.8476 2.00000
11 -9.3805 2.00000
12 -9.3083 2.00000
13 -8.9123 2.00000
14 -8.5036 2.00000
15 -8.4698 2.00000
16 -8.1624 2.00000
17 -7.8441 2.00000
18 -7.4825 2.00000
19 -7.1331 2.00000
20 -6.8826 2.00000
21 -6.8286 2.00000
22 -6.4305 2.00000
23 -6.2705 2.00040
24 -6.0991 2.01588
25 -5.8615 1.98709
26 -0.0131 0.00000
27 0.2167 0.00000
28 0.4837 0.00000
29 0.6780 0.00000
30 0.7362 0.00000
31 1.0644 0.00000
32 1.2904 0.00000
33 1.4227 0.00000
34 1.5850 0.00000
35 1.7114 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3157 2.00000
2 -24.0171 2.00000
3 -23.6317 2.00000
4 -23.2697 2.00000
5 -14.0880 2.00000
6 -13.5559 2.00000
7 -12.7245 2.00000
8 -11.6272 2.00000
9 -10.5020 2.00000
10 -9.8461 2.00000
11 -9.3813 2.00000
12 -9.3125 2.00000
13 -8.9114 2.00000
14 -8.5049 2.00000
15 -8.4717 2.00000
16 -8.1624 2.00000
17 -7.8469 2.00000
18 -7.4808 2.00000
19 -7.1327 2.00000
20 -6.8820 2.00000
21 -6.8260 2.00000
22 -6.4365 2.00000
23 -6.2685 2.00042
24 -6.0926 2.01761
25 -5.8590 1.98074
26 -0.0067 0.00000
27 0.1937 0.00000
28 0.5913 0.00000
29 0.6342 0.00000
30 0.8503 0.00000
31 1.0640 0.00000
32 1.2005 0.00000
33 1.2962 0.00000
34 1.5437 0.00000
35 1.6406 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3156 2.00000
2 -24.0169 2.00000
3 -23.6316 2.00000
4 -23.2699 2.00000
5 -14.0881 2.00000
6 -13.5558 2.00000
7 -12.7245 2.00000
8 -11.6276 2.00000
9 -10.5022 2.00000
10 -9.8470 2.00000
11 -9.3800 2.00000
12 -9.3125 2.00000
13 -8.9112 2.00000
14 -8.5041 2.00000
15 -8.4725 2.00000
16 -8.1632 2.00000
17 -7.8465 2.00000
18 -7.4812 2.00000
19 -7.1333 2.00000
20 -6.8786 2.00000
21 -6.8255 2.00000
22 -6.4362 2.00000
23 -6.2681 2.00043
24 -6.0987 2.01598
25 -5.8548 1.96966
26 0.0327 0.00000
27 0.1566 0.00000
28 0.4693 0.00000
29 0.7045 0.00000
30 0.8325 0.00000
31 1.0256 0.00000
32 1.1552 0.00000
33 1.4475 0.00000
34 1.4758 0.00000
35 1.6851 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3157 2.00000
2 -24.0170 2.00000
3 -23.6316 2.00000
4 -23.2698 2.00000
5 -14.0890 2.00000
6 -13.5558 2.00000
7 -12.7224 2.00000
8 -11.6275 2.00000
9 -10.5050 2.00000
10 -9.8471 2.00000
11 -9.3824 2.00000
12 -9.3083 2.00000
13 -8.9117 2.00000
14 -8.5032 2.00000
15 -8.4691 2.00000
16 -8.1622 2.00000
17 -7.8449 2.00000
18 -7.4824 2.00000
19 -7.1342 2.00000
20 -6.8833 2.00000
21 -6.8292 2.00000
22 -6.4315 2.00000
23 -6.2714 2.00039
24 -6.0932 2.01745
25 -5.8653 1.99606
26 0.0022 0.00000
27 0.3136 0.00000
28 0.5871 0.00000
29 0.6493 0.00000
30 0.8660 0.00000
31 0.9715 0.00000
32 1.1957 0.00000
33 1.3031 0.00000
34 1.5011 0.00000
35 1.6053 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3154 2.00000
2 -24.0165 2.00000
3 -23.6312 2.00000
4 -23.2694 2.00000
5 -14.0879 2.00000
6 -13.5556 2.00000
7 -12.7243 2.00000
8 -11.6271 2.00000
9 -10.5012 2.00000
10 -9.8462 2.00000
11 -9.3817 2.00000
12 -9.3121 2.00000
13 -8.9103 2.00000
14 -8.5033 2.00000
15 -8.4712 2.00000
16 -8.1626 2.00000
17 -7.8469 2.00000
18 -7.4803 2.00000
19 -7.1339 2.00000
20 -6.8791 2.00000
21 -6.8251 2.00000
22 -6.4368 2.00000
23 -6.2685 2.00042
24 -6.0924 2.01767
25 -5.8585 1.97967
26 0.0395 0.00000
27 0.2355 0.00000
28 0.5749 0.00000
29 0.6056 0.00000
30 0.9538 0.00000
31 1.1405 0.00000
32 1.1652 0.00000
33 1.3277 0.00000
34 1.5147 0.00000
35 1.5714 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
13.659 -16.735 -0.047 -0.022 0.006 0.059 0.027 -0.007
-16.735 20.532 0.060 0.027 -0.007 -0.076 -0.035 0.009
-0.047 0.060 -10.227 0.012 -0.037 12.630 -0.016 0.050
-0.022 0.027 0.012 -10.226 0.060 -0.016 12.628 -0.080
0.006 -0.007 -0.037 0.060 -10.319 0.050 -0.080 12.752
0.059 -0.076 12.630 -0.016 0.050 -15.515 0.021 -0.067
0.027 -0.035 -0.016 12.628 -0.080 0.021 -15.513 0.108
-0.007 0.009 0.050 -0.080 12.752 -0.067 0.108 -15.679
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.164 0.074 -0.018 0.066 0.030 -0.007
0.572 0.141 0.153 0.070 -0.018 0.030 0.014 -0.003
0.164 0.153 2.273 -0.021 0.072 0.284 -0.016 0.051
0.074 0.070 -0.021 2.287 -0.120 -0.015 0.286 -0.083
-0.018 -0.018 0.072 -0.120 2.458 0.051 -0.083 0.410
0.066 0.030 0.284 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.016 0.286 -0.083 -0.005 0.041 -0.023
-0.007 -0.003 0.051 -0.083 0.410 0.014 -0.023 0.076
------------------------ 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 -48.57521 1075.42819 -126.49224 -57.63824 -41.70227 -591.45691
Hartree 719.36188 1462.66811 688.76066 -60.45755 -24.95109 -434.19535
E(xc) -204.34434 -203.30525 -204.46630 0.08699 -0.02278 -0.29505
Local -1257.39581 -3078.99493 -1158.49514 128.18390 66.23132 1015.80666
n-local 15.76075 14.86349 15.57912 -0.61671 -0.83331 0.05157
augment 7.81090 6.01728 8.37553 -0.58270 0.13084 0.28961
Kinetic 757.92586 711.84899 765.80109 -6.42955 2.43645 9.18786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9229098 -3.9410794 -3.4042212 2.5461410 1.2891506 -0.6116189
in kB -3.0808425 -6.3143081 -5.4541661 4.0793693 2.0654479 -0.9799219
external PRESSURE = -4.9497722 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.188E+03 0.631E+02 0.363E+02 -.207E+03 -.719E+02 -.243E+01 0.193E+02 0.883E+01 -.104E-03 -.829E-03 0.455E-03
-.575E+02 -.434E+02 0.135E+03 0.509E+02 0.396E+02 -.147E+03 0.668E+01 0.378E+01 0.125E+02 0.688E-03 0.742E-03 0.733E-03
0.208E+02 0.495E+02 -.134E+03 -.829E+01 -.505E+02 0.143E+03 -.126E+02 0.140E+01 -.865E+01 -.189E-03 -.215E-03 0.169E-03
0.992E+02 -.134E+03 0.279E+02 -.123E+03 0.119E+03 -.520E+02 0.219E+02 0.119E+02 0.244E+02 -.467E-03 0.607E-03 -.234E-03
0.118E+03 0.134E+03 -.432E+01 -.120E+03 -.136E+03 0.383E+01 0.249E+01 0.181E+01 0.456E+00 -.337E-03 -.170E-03 0.439E-03
-.165E+03 0.577E+02 0.250E+02 0.169E+03 -.601E+02 -.239E+02 -.346E+01 0.225E+01 -.106E+01 0.117E-02 -.214E-02 0.946E-03
0.772E+02 -.388E+02 -.148E+03 -.798E+02 0.388E+02 0.152E+03 0.280E+01 -.143E+00 -.416E+01 -.194E-04 0.436E-03 -.432E-03
-.273E+02 -.140E+03 0.485E+02 0.268E+02 0.145E+03 -.482E+02 0.703E-01 -.464E+01 -.444E+00 -.252E-03 0.277E-02 0.189E-03
0.119E+02 0.421E+02 -.256E+02 -.121E+02 -.446E+02 0.274E+02 0.189E+00 0.258E+01 -.175E+01 -.338E-04 -.722E-04 0.150E-04
0.445E+02 0.132E+02 0.280E+02 -.469E+02 -.130E+02 -.300E+02 0.241E+01 -.166E+00 0.199E+01 -.400E-04 -.547E-04 0.679E-04
-.337E+02 0.271E+02 0.325E+02 0.352E+02 -.286E+02 -.348E+02 -.155E+01 0.177E+01 0.213E+01 0.108E-03 -.185E-03 0.226E-05
-.426E+02 0.330E+01 -.307E+02 0.444E+02 -.282E+01 0.331E+02 -.183E+01 -.238E+00 -.249E+01 0.123E-03 -.958E-04 0.104E-03
0.490E+02 0.123E+01 -.197E+02 -.522E+02 -.166E+01 0.202E+02 0.317E+01 0.465E+00 -.367E+00 -.239E-04 0.107E-04 -.605E-06
-.112E+02 -.114E+02 -.468E+02 0.126E+02 0.120E+02 0.494E+02 -.149E+01 -.405E+00 -.273E+01 -.733E-07 0.348E-04 0.281E-04
0.276E+02 -.257E+02 0.235E+02 -.303E+02 0.263E+02 -.239E+02 0.287E+01 -.981E+00 0.447E+00 0.226E-04 0.183E-03 0.497E-04
-.227E+02 -.259E+02 0.314E+02 0.247E+02 0.273E+02 -.338E+02 -.162E+01 -.134E+01 0.236E+01 -.122E-04 0.194E-03 0.238E-06
-.238E+02 -.286E+02 -.254E+02 0.248E+02 0.298E+02 0.284E+02 -.765E+00 -.928E+00 -.289E+01 -.410E-04 0.182E-03 0.234E-04
-.412E+02 -.958E+02 -.794E+01 0.480E+02 0.106E+03 0.838E+01 -.525E+01 -.835E+01 -.128E+00 -.340E-03 -.425E-03 -.260E-04
-----------------------------------------------------------------------------------------------
-.116E+02 -.280E+02 -.284E+02 -.142E-13 -.568E-13 0.888E-13 0.116E+02 0.280E+02 0.284E+02 0.258E-03 0.968E-03 0.253E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68855 2.38550 4.74509 -0.125525 -0.019174 0.029323
5.46424 4.75936 3.73472 0.091338 -0.043207 -0.058699
3.33241 3.77025 6.59863 -0.074365 0.378179 0.140679
2.83355 6.40279 6.05385 -1.596670 -2.665588 0.357009
3.29887 2.46017 5.61633 -0.081024 -0.072006 -0.036636
5.97820 3.31046 4.31823 0.053646 -0.147956 0.098750
2.70318 5.18609 7.18687 0.114019 -0.099961 -0.532121
5.28406 6.40355 3.78600 -0.458756 -0.164854 -0.157607
3.21021 1.22380 6.45190 0.037317 0.097821 -0.044187
2.14251 2.54189 4.67402 0.041536 0.016393 0.044878
6.70372 2.50518 3.29567 -0.068873 0.251428 -0.136181
6.86043 3.45784 5.51917 -0.091834 0.240706 -0.080770
1.24961 4.97211 7.36471 -0.109984 0.036461 0.081838
3.41662 5.41557 8.48013 -0.019020 0.229354 -0.167620
3.87393 6.87265 3.55655 0.141204 -0.318834 -0.029740
6.07209 7.02380 2.69471 0.315464 0.018959 0.023555
5.65166 6.85819 5.14482 0.277395 0.207563 0.157978
3.33703 7.17597 6.08920 1.554134 2.054714 0.309551
-----------------------------------------------------------------------------------
total drift: -0.000990 -0.001532 0.008727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1822942004 eV
energy without entropy= -90.1988760285 energy(sigma->0) = -90.18782148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.972 0.005 4.215
2 1.230 2.974 0.004 4.209
3 1.234 2.975 0.004 4.213
4 1.238 2.980 0.010 4.228
5 0.670 0.956 0.308 1.935
6 0.669 0.951 0.305 1.925
7 0.669 0.942 0.288 1.900
8 0.686 0.976 0.202 1.864
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 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 0.151 0.001 0.000 0.151
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.168 0.007 0.001 0.175
--------------------------------------------------
tot 9.17 15.74 1.13 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.934
User time (sec): 162.010
System time (sec): 0.924
Elapsed time (sec): 163.132
Maximum memory used (kb): 888276.
Average memory used (kb): N/A
Minor page faults: 184296
Major page faults: 0
Voluntary context switches: 4800