./iterations/neb0_image05_iter274_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 09:17:31
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 0.470 0.270 0.491- 6 1.64 5 1.65
2 0.606 0.505 0.527- 6 1.65 8 1.66
3 0.249 0.365 0.622- 5 1.63 7 1.64
4 0.169 0.603 0.522- 18 0.97 7 1.65
5 0.323 0.236 0.558- 9 1.48 10 1.48 3 1.63 1 1.65
6 0.614 0.348 0.475- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.235 0.526 0.652- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.579 0.655 0.464- 15 1.49 17 1.49 16 1.50 2 1.66
9 0.343 0.140 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.48
11 0.646 0.348 0.329- 6 1.50
12 0.716 0.279 0.558- 6 1.49
13 0.131 0.545 0.756- 7 1.48
14 0.366 0.576 0.703- 7 1.48
15 0.540 0.749 0.572- 8 1.49
16 0.472 0.649 0.360- 8 1.50
17 0.703 0.702 0.396- 8 1.49
18 0.205 0.598 0.432- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470412730 0.269782870 0.491415490
0.606119180 0.504771580 0.527298670
0.248772290 0.365297670 0.621884540
0.169335010 0.603077840 0.521903280
0.323235570 0.235697660 0.557537330
0.613805180 0.348288430 0.475257500
0.235413590 0.525732330 0.652440860
0.579373920 0.655319260 0.463780720
0.342667920 0.139750340 0.668125890
0.243366970 0.178132890 0.446864790
0.645954750 0.348349160 0.328599000
0.715652870 0.278888150 0.558486640
0.130715040 0.545254490 0.755553920
0.365664180 0.576074070 0.702862800
0.539995490 0.749230590 0.572199720
0.471635940 0.648947380 0.359617210
0.703399710 0.702400740 0.395666420
0.204565720 0.597522690 0.431563430
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)
0.47041273 0.26978287 0.49141549
0.60611918 0.50477158 0.52729867
0.24877229 0.36529767 0.62188454
0.16933501 0.60307784 0.52190328
0.32323557 0.23569766 0.55753733
0.61380518 0.34828843 0.47525750
0.23541359 0.52573233 0.65244086
0.57937392 0.65531926 0.46378072
0.34266792 0.13975034 0.66812589
0.24336697 0.17813289 0.44686479
0.64595475 0.34834916 0.32859900
0.71565287 0.27888815 0.55848664
0.13071504 0.54525449 0.75555392
0.36566418 0.57607407 0.70286280
0.53999549 0.74923059 0.57219972
0.47163594 0.64894738 0.35961721
0.70339971 0.70240074 0.39566642
0.20456572 0.59752269 0.43156343
position of ions in cartesian coordinates (Angst):
4.70412730 2.69782870 4.91415490
6.06119180 5.04771580 5.27298670
2.48772290 3.65297670 6.21884540
1.69335010 6.03077840 5.21903280
3.23235570 2.35697660 5.57537330
6.13805180 3.48288430 4.75257500
2.35413590 5.25732330 6.52440860
5.79373920 6.55319260 4.63780720
3.42667920 1.39750340 6.68125890
2.43366970 1.78132890 4.46864790
6.45954750 3.48349160 3.28599000
7.15652870 2.78888150 5.58486640
1.30715040 5.45254490 7.55553920
3.65664180 5.76074070 7.02862800
5.39995490 7.49230590 5.72199720
4.71635940 6.48947380 3.59617210
7.03399710 7.02400740 3.95666420
2.04565720 5.97522690 4.31563430
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
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 : 624
total energy-change (2. order) : 0.3674913E+03 (-0.1430774E+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 = 889.36929313
-Hartree energ DENC = -2684.23821461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85945887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00809910
eigenvalues EBANDS = -270.21596451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.49129177 eV
energy without entropy = 367.49939087 energy(sigma->0) = 367.49399147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631960E+03 (-0.3501512E+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 = 889.36929313
-Hartree energ DENC = -2684.23821461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85945887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00835926
eigenvalues EBANDS = -633.42842041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29529423 eV
energy without entropy = 4.28693497 energy(sigma->0) = 4.29250781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9948370E+02 (-0.9912853E+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 = 889.36929313
-Hartree energ DENC = -2684.23821461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85945887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719018
eigenvalues EBANDS = -732.92095333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.18840777 eV
energy without entropy = -95.20559795 energy(sigma->0) = -95.19413783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4951038E+01 (-0.4938130E+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 = 889.36929313
-Hartree energ DENC = -2684.23821461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85945887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02081379
eigenvalues EBANDS = -737.87561523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13944606 eV
energy without entropy = -100.16025985 energy(sigma->0) = -100.14638399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9825819E-01 (-0.9820699E-01)
number of electron 50.0000093 magnetization
augmentation part 2.6720663 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22181E+01
rms(prec ) = 0.27314E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2684.23821461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85945887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02045853
eigenvalues EBANDS = -737.97351815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23770425 eV
energy without entropy = -100.25816277 energy(sigma->0) = -100.24452376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8651150E+01 (-0.3121301E+01)
number of electron 50.0000077 magnetization
augmentation part 2.1050996 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2786.97880705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62949945
PAW double counting = 3099.99042897 -3038.40436443
entropy T*S EENTRO = 0.02321458
eigenvalues EBANDS = -631.85097057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58655473 eV
energy without entropy = -91.60976931 energy(sigma->0) = -91.59429292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8263267E+00 (-0.1730303E+00)
number of electron 50.0000075 magnetization
augmentation part 2.0216203 magnetization
Broyden mixing:
rms(total) = 0.48436E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.59086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1257 1.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2812.54252744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68784995
PAW double counting = 4710.59535229 -4649.11074006
entropy T*S EENTRO = 0.02294564
eigenvalues EBANDS = -607.41755270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76022799 eV
energy without entropy = -90.78317363 energy(sigma->0) = -90.76787654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3810157E+00 (-0.5551304E-01)
number of electron 50.0000075 magnetization
augmentation part 2.0428494 magnetization
Broyden mixing:
rms(total) = 0.16766E+00 rms(broyden)= 0.16764E+00
rms(prec ) = 0.22929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1892 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2827.79269042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94322321
PAW double counting = 5437.72797090 -5376.24975063
entropy T*S EENTRO = 0.02451388
eigenvalues EBANDS = -593.03692359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37921232 eV
energy without entropy = -90.40372620 energy(sigma->0) = -90.38738361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8774374E-01 (-0.1278108E-01)
number of electron 50.0000075 magnetization
augmentation part 2.0457872 magnetization
Broyden mixing:
rms(total) = 0.43835E-01 rms(broyden)= 0.43810E-01
rms(prec ) = 0.88920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.3906 1.1058 1.1058 1.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2843.51983054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95032073
PAW double counting = 5734.66224200 -5673.23982775
entropy T*S EENTRO = 0.02594524
eigenvalues EBANDS = -578.17476258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29146857 eV
energy without entropy = -90.31741381 energy(sigma->0) = -90.30011699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8732586E-02 (-0.4193038E-02)
number of electron 50.0000075 magnetization
augmentation part 2.0361324 magnetization
Broyden mixing:
rms(total) = 0.32335E-01 rms(broyden)= 0.32316E-01
rms(prec ) = 0.57522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1510 2.1510 1.0929 1.0929 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2851.97698776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31245070
PAW double counting = 5774.82069237 -5713.41209517
entropy T*S EENTRO = 0.02433622
eigenvalues EBANDS = -570.05557668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28273599 eV
energy without entropy = -90.30707221 energy(sigma->0) = -90.29084806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2524996E-02 (-0.4780476E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0370427 magnetization
Broyden mixing:
rms(total) = 0.16369E-01 rms(broyden)= 0.16362E-01
rms(prec ) = 0.39161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.3276 2.3276 1.1502 1.1502 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2852.88077071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27817321
PAW double counting = 5734.91966332 -5673.48705635
entropy T*S EENTRO = 0.02519040
eigenvalues EBANDS = -569.14490516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28526098 eV
energy without entropy = -90.31045138 energy(sigma->0) = -90.29365778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3407675E-02 (-0.8162010E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0434161 magnetization
Broyden mixing:
rms(total) = 0.14682E-01 rms(broyden)= 0.14670E-01
rms(prec ) = 0.28159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
2.6079 2.4318 1.0972 1.0972 1.0099 1.0099 0.7092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2854.92950095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30345026
PAW double counting = 5712.85897275 -5651.40451477
entropy T*S EENTRO = 0.02468845
eigenvalues EBANDS = -567.14620873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28866866 eV
energy without entropy = -90.31335711 energy(sigma->0) = -90.29689814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2010471E-02 (-0.1386747E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0417578 magnetization
Broyden mixing:
rms(total) = 0.96753E-02 rms(broyden)= 0.96748E-02
rms(prec ) = 0.19384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
3.2652 2.5326 1.6019 1.0578 1.0578 1.0070 1.0070 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2856.62109602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35012406
PAW double counting = 5714.28150083 -5652.82848490
entropy T*S EENTRO = 0.02476602
eigenvalues EBANDS = -565.50193344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29067913 eV
energy without entropy = -90.31544515 energy(sigma->0) = -90.29893447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4565655E-02 (-0.2936822E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0386709 magnetization
Broyden mixing:
rms(total) = 0.70621E-02 rms(broyden)= 0.70542E-02
rms(prec ) = 0.11734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
4.0479 2.5926 2.1491 1.1212 1.1212 0.9049 0.9049 0.9642 0.7740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2858.43211551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38122952
PAW double counting = 5717.85216148 -5656.39847609
entropy T*S EENTRO = 0.02488569
eigenvalues EBANDS = -563.72737419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29524478 eV
energy without entropy = -90.32013048 energy(sigma->0) = -90.30354001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2781459E-02 (-0.4643676E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0384651 magnetization
Broyden mixing:
rms(total) = 0.56921E-02 rms(broyden)= 0.56908E-02
rms(prec ) = 0.83402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
4.9848 2.5337 2.5337 1.0432 1.0432 1.1990 1.1403 1.1403 0.8081 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.00927201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38808775
PAW double counting = 5718.43398157 -5656.98101851
entropy T*S EENTRO = 0.02469087
eigenvalues EBANDS = -563.15894023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29802624 eV
energy without entropy = -90.32271711 energy(sigma->0) = -90.30625653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2201100E-02 (-0.9644335E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0400564 magnetization
Broyden mixing:
rms(total) = 0.30627E-02 rms(broyden)= 0.30571E-02
rms(prec ) = 0.46155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
6.0521 2.8130 2.3495 1.7506 1.0198 1.0198 1.0984 1.0984 0.9077 0.8270
0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.13328154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38039477
PAW double counting = 5713.99772732 -5652.54325682
entropy T*S EENTRO = 0.02470046
eigenvalues EBANDS = -563.03095585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30022734 eV
energy without entropy = -90.32492780 energy(sigma->0) = -90.30846083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7551872E-03 (-0.1175549E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0402714 magnetization
Broyden mixing:
rms(total) = 0.24735E-02 rms(broyden)= 0.24731E-02
rms(prec ) = 0.34020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
6.2953 2.9195 2.3730 1.9423 1.0818 1.0818 1.3263 1.1511 1.1511 0.8527
0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.03373248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36975397
PAW double counting = 5711.30882340 -5649.85362604
entropy T*S EENTRO = 0.02472128
eigenvalues EBANDS = -563.12136698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30098253 eV
energy without entropy = -90.32570381 energy(sigma->0) = -90.30922295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.6316139E-03 (-0.1624513E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0402475 magnetization
Broyden mixing:
rms(total) = 0.13242E-02 rms(broyden)= 0.13224E-02
rms(prec ) = 0.18068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
6.9733 3.4368 2.5737 2.1166 1.5156 1.0620 1.0620 1.0913 1.0913 0.8580
0.8580 0.8863 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.04498464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36828309
PAW double counting = 5713.98725111 -5652.53162160
entropy T*S EENTRO = 0.02472826
eigenvalues EBANDS = -563.10971469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30161414 eV
energy without entropy = -90.32634241 energy(sigma->0) = -90.30985690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1495831E-03 (-0.3016461E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0399491 magnetization
Broyden mixing:
rms(total) = 0.89577E-03 rms(broyden)= 0.89532E-03
rms(prec ) = 0.11928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
7.3535 3.6910 2.4780 2.4522 1.5002 1.0336 1.0336 1.0207 1.0207 1.0213
1.0213 0.8477 0.8477 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.08578398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37075680
PAW double counting = 5715.51320261 -5654.05847817
entropy T*S EENTRO = 0.02474808
eigenvalues EBANDS = -563.07065339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30176373 eV
energy without entropy = -90.32651180 energy(sigma->0) = -90.31001308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7664714E-04 (-0.1075452E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0397959 magnetization
Broyden mixing:
rms(total) = 0.55650E-03 rms(broyden)= 0.55628E-03
rms(prec ) = 0.76089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9137
7.6430 4.1469 2.5953 2.3190 1.8198 1.0873 1.0873 1.1952 1.0864 1.0864
0.8504 0.8504 0.9000 1.0187 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.08129712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37064680
PAW double counting = 5715.51006445 -5654.05546206
entropy T*S EENTRO = 0.02474678
eigenvalues EBANDS = -563.07498356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30184037 eV
energy without entropy = -90.32658716 energy(sigma->0) = -90.31008930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.5198174E-04 (-0.1212302E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0397591 magnetization
Broyden mixing:
rms(total) = 0.28231E-03 rms(broyden)= 0.28183E-03
rms(prec ) = 0.38339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
7.7187 4.4131 2.4744 2.3839 2.2084 1.4263 1.0718 1.0718 1.0654 1.0654
1.0884 1.0884 0.8715 0.8715 0.8221 0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.07751108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37090777
PAW double counting = 5715.26172856 -5653.80714334
entropy T*S EENTRO = 0.02474292
eigenvalues EBANDS = -563.07906151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30189235 eV
energy without entropy = -90.32663528 energy(sigma->0) = -90.31014000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1279145E-04 (-0.5843927E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0398273 magnetization
Broyden mixing:
rms(total) = 0.39814E-03 rms(broyden)= 0.39801E-03
rms(prec ) = 0.50193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.8653 4.7029 2.7173 2.7173 2.0436 1.6797 1.1309 1.1309 1.0438 1.0438
1.0597 1.0597 0.8997 0.8997 0.8278 0.8278 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.07247360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37061578
PAW double counting = 5714.92188977 -5653.46715493
entropy T*S EENTRO = 0.02474078
eigenvalues EBANDS = -563.08396727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30190515 eV
energy without entropy = -90.32664592 energy(sigma->0) = -90.31015207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.4323292E-05 (-0.1377657E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0398273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.36929313
-Hartree energ DENC = -2859.06805789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37034769
PAW double counting = 5714.70771310 -5653.25288223
entropy T*S EENTRO = 0.02473938
eigenvalues EBANDS = -563.08821385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30190947 eV
energy without entropy = -90.32664885 energy(sigma->0) = -90.31015593
--------------------------------------------------------------------------------------------------------
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 -79.7939 2 -79.7329 3 -79.6946 4 -79.4578 5 -93.1443
6 -93.2372 7 -92.8390 8 -92.8402 9 -39.7091 10 -39.7601
11 -39.7213 12 -39.7982 13 -39.2434 14 -39.5074 15 -39.8671
16 -39.8275 17 -39.7056 18 -43.8172
E-fermi : -5.7923 XC(G=0): -2.6403 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9466 2.00000
3 -23.6401 2.00000
4 -23.3780 2.00000
5 -14.1335 2.00000
6 -13.4329 2.00000
7 -12.6026 2.00000
8 -11.7152 2.00000
9 -10.5710 2.00000
10 -9.6276 2.00000
11 -9.5746 2.00000
12 -9.2498 2.00000
13 -8.8932 2.00000
14 -8.7864 2.00000
15 -8.4254 2.00000
16 -8.0475 2.00000
17 -7.7870 2.00000
18 -7.7192 2.00000
19 -7.2890 2.00000
20 -6.9418 2.00000
21 -6.8077 2.00000
22 -6.4672 2.00002
23 -6.3648 2.00039
24 -5.9953 2.05326
25 -5.9405 1.94692
26 -0.0600 0.00000
27 0.0637 0.00000
28 0.3359 0.00000
29 0.6277 0.00000
30 0.6779 0.00000
31 1.3235 0.00000
32 1.3847 0.00000
33 1.5411 0.00000
34 1.6109 0.00000
35 1.7050 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9470 2.00000
3 -23.6406 2.00000
4 -23.3785 2.00000
5 -14.1336 2.00000
6 -13.4334 2.00000
7 -12.6029 2.00000
8 -11.7155 2.00000
9 -10.5715 2.00000
10 -9.6259 2.00000
11 -9.5744 2.00000
12 -9.2492 2.00000
13 -8.8995 2.00000
14 -8.7871 2.00000
15 -8.4236 2.00000
16 -8.0530 2.00000
17 -7.7857 2.00000
18 -7.7139 2.00000
19 -7.2908 2.00000
20 -6.9464 2.00000
21 -6.8075 2.00000
22 -6.4686 2.00002
23 -6.3656 2.00039
24 -5.9955 2.05341
25 -5.9423 1.95237
26 0.0166 0.00000
27 0.1715 0.00000
28 0.3486 0.00000
29 0.5507 0.00000
30 0.8633 0.00000
31 0.9930 0.00000
32 1.2832 0.00000
33 1.4518 0.00000
34 1.6301 0.00000
35 1.7222 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9470 2.00000
3 -23.6407 2.00000
4 -23.3785 2.00000
5 -14.1335 2.00000
6 -13.4333 2.00000
7 -12.6037 2.00000
8 -11.7152 2.00000
9 -10.5681 2.00000
10 -9.6338 2.00000
11 -9.5732 2.00000
12 -9.2492 2.00000
13 -8.8917 2.00000
14 -8.7873 2.00000
15 -8.4303 2.00000
16 -8.0517 2.00000
17 -7.7856 2.00000
18 -7.7193 2.00000
19 -7.2888 2.00000
20 -6.9387 2.00000
21 -6.8101 2.00000
22 -6.4666 2.00002
23 -6.3683 2.00036
24 -5.9954 2.05330
25 -5.9388 1.94139
26 -0.0495 0.00000
27 0.1865 0.00000
28 0.4828 0.00000
29 0.5585 0.00000
30 0.6689 0.00000
31 0.9997 0.00000
32 1.3875 0.00000
33 1.4801 0.00000
34 1.5517 0.00000
35 1.6754 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1955 2.00000
2 -23.9470 2.00000
3 -23.6407 2.00000
4 -23.3785 2.00000
5 -14.1337 2.00000
6 -13.4333 2.00000
7 -12.6030 2.00000
8 -11.7157 2.00000
9 -10.5713 2.00000
10 -9.6279 2.00000
11 -9.5750 2.00000
12 -9.2502 2.00000
13 -8.8936 2.00000
14 -8.7868 2.00000
15 -8.4260 2.00000
16 -8.0479 2.00000
17 -7.7877 2.00000
18 -7.7198 2.00000
19 -7.2898 2.00000
20 -6.9427 2.00000
21 -6.8085 2.00000
22 -6.4681 2.00002
23 -6.3653 2.00039
24 -5.9960 2.05393
25 -5.9414 1.94958
26 -0.0536 0.00000
27 0.0650 0.00000
28 0.4519 0.00000
29 0.6651 0.00000
30 0.7392 0.00000
31 1.0088 0.00000
32 1.3751 0.00000
33 1.4476 0.00000
34 1.5806 0.00000
35 1.6331 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9471 2.00000
3 -23.6406 2.00000
4 -23.3784 2.00000
5 -14.1334 2.00000
6 -13.4335 2.00000
7 -12.6035 2.00000
8 -11.7151 2.00000
9 -10.5682 2.00000
10 -9.6316 2.00000
11 -9.5725 2.00000
12 -9.2480 2.00000
13 -8.8974 2.00000
14 -8.7876 2.00000
15 -8.4280 2.00000
16 -8.0566 2.00000
17 -7.7838 2.00000
18 -7.7132 2.00000
19 -7.2899 2.00000
20 -6.9423 2.00000
21 -6.8095 2.00000
22 -6.4671 2.00002
23 -6.3683 2.00036
24 -5.9948 2.05273
25 -5.9397 1.94443
26 0.0337 0.00000
27 0.2320 0.00000
28 0.5273 0.00000
29 0.6170 0.00000
30 0.7123 0.00000
31 1.0945 0.00000
32 1.2716 0.00000
33 1.3163 0.00000
34 1.4130 0.00000
35 1.4830 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1952 2.00000
2 -23.9469 2.00000
3 -23.6406 2.00000
4 -23.3786 2.00000
5 -14.1335 2.00000
6 -13.4333 2.00000
7 -12.6037 2.00000
8 -11.7152 2.00000
9 -10.5680 2.00000
10 -9.6338 2.00000
11 -9.5732 2.00000
12 -9.2491 2.00000
13 -8.8916 2.00000
14 -8.7872 2.00000
15 -8.4305 2.00000
16 -8.0516 2.00000
17 -7.7856 2.00000
18 -7.7192 2.00000
19 -7.2889 2.00000
20 -6.9387 2.00000
21 -6.8103 2.00000
22 -6.4665 2.00002
23 -6.3681 2.00036
24 -5.9953 2.05319
25 -5.9387 1.94127
26 -0.0420 0.00000
27 0.1488 0.00000
28 0.5495 0.00000
29 0.7050 0.00000
30 0.8001 0.00000
31 0.9878 0.00000
32 1.1038 0.00000
33 1.3779 0.00000
34 1.4465 0.00000
35 1.5803 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9470 2.00000
3 -23.6407 2.00000
4 -23.3784 2.00000
5 -14.1337 2.00000
6 -13.4334 2.00000
7 -12.6028 2.00000
8 -11.7155 2.00000
9 -10.5715 2.00000
10 -9.6258 2.00000
11 -9.5745 2.00000
12 -9.2491 2.00000
13 -8.8994 2.00000
14 -8.7871 2.00000
15 -8.4237 2.00000
16 -8.0530 2.00000
17 -7.7854 2.00000
18 -7.7139 2.00000
19 -7.2907 2.00000
20 -6.9464 2.00000
21 -6.8078 2.00000
22 -6.4687 2.00002
23 -6.3654 2.00039
24 -5.9954 2.05336
25 -5.9424 1.95250
26 0.0165 0.00000
27 0.1537 0.00000
28 0.4689 0.00000
29 0.5828 0.00000
30 0.9527 0.00000
31 1.0125 0.00000
32 1.1787 0.00000
33 1.2569 0.00000
34 1.5687 0.00000
35 1.6251 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1950 2.00000
2 -23.9465 2.00000
3 -23.6403 2.00000
4 -23.3781 2.00000
5 -14.1333 2.00000
6 -13.4333 2.00000
7 -12.6034 2.00000
8 -11.7147 2.00000
9 -10.5679 2.00000
10 -9.6314 2.00000
11 -9.5724 2.00000
12 -9.2477 2.00000
13 -8.8971 2.00000
14 -8.7871 2.00000
15 -8.4276 2.00000
16 -8.0563 2.00000
17 -7.7830 2.00000
18 -7.7128 2.00000
19 -7.2894 2.00000
20 -6.9419 2.00000
21 -6.8088 2.00000
22 -6.4667 2.00002
23 -6.3675 2.00037
24 -5.9942 2.05215
25 -5.9393 1.94305
26 0.0478 0.00000
27 0.1786 0.00000
28 0.5874 0.00000
29 0.7270 0.00000
30 0.8621 0.00000
31 1.0836 0.00000
32 1.1915 0.00000
33 1.2363 0.00000
34 1.2916 0.00000
35 1.4999 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
13.699 -16.786 -0.023 -0.024 0.001 0.029 0.031 -0.001
-16.786 20.599 0.029 0.031 -0.001 -0.037 -0.039 0.001
-0.023 0.029 -10.271 0.010 -0.053 12.691 -0.013 0.071
-0.024 0.031 0.010 -10.256 0.041 -0.013 12.671 -0.055
0.001 -0.001 -0.053 0.041 -10.382 0.071 -0.055 12.840
0.029 -0.037 12.691 -0.013 0.071 -15.601 0.018 -0.095
0.031 -0.039 -0.013 12.671 -0.055 0.018 -15.574 0.073
-0.001 0.001 0.071 -0.055 12.840 -0.095 0.073 -15.801
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.078 0.081 -0.002 0.031 0.033 -0.001
0.574 0.138 0.075 0.079 -0.002 0.014 0.015 -0.000
0.078 0.075 2.260 -0.026 0.111 0.278 -0.014 0.074
0.081 0.079 -0.026 2.247 -0.079 -0.014 0.260 -0.056
-0.002 -0.002 0.111 -0.079 2.498 0.074 -0.056 0.434
0.031 0.014 0.278 -0.014 0.074 0.038 -0.005 0.021
0.033 0.015 -0.014 0.260 -0.056 -0.005 0.035 -0.016
-0.001 -0.000 0.074 -0.056 0.434 0.021 -0.016 0.084
------------------------ 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 737.70782 869.80557 -718.14602 -67.58204 -29.85351 -295.72764
Hartree 1410.80330 1334.67739 113.60006 -36.62485 -25.51066 -203.59217
E(xc) -204.17061 -203.61930 -204.23355 -0.06135 -0.00952 -0.29048
Local -2734.65419 -2766.43298 26.77837 100.01354 55.91667 486.64260
n-local 15.98369 15.95804 17.77592 -0.52645 0.35239 0.69638
augment 7.73997 7.09341 6.84335 0.22470 -0.10481 0.58679
Kinetic 755.98779 732.80101 746.00473 4.35045 -1.04271 11.29854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0691778 -2.1837969 -3.8440755 -0.2060042 -0.2521506 -0.3859982
in kB -4.9173671 -3.4988299 -6.1588907 -0.3300552 -0.4039900 -0.6184376
external PRESSURE = -4.8583626 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
-----------------------------------------------------------------------------------------------
-.391E+02 0.144E+03 0.786E+02 0.393E+02 -.154E+03 -.886E+02 -.263E+00 0.951E+01 0.100E+02 0.120E-03 -.617E-03 -.487E-03
-.109E+03 -.655E+02 -.724E+02 0.113E+03 0.664E+02 0.947E+02 -.442E+01 -.105E+01 -.224E+02 -.254E-03 0.780E-03 -.157E-02
0.117E+03 0.757E+02 -.997E+02 -.130E+03 -.809E+02 0.107E+03 0.132E+02 0.507E+01 -.753E+01 -.276E-03 0.753E-03 0.650E-03
0.132E+03 -.144E+03 0.634E+02 -.161E+03 0.161E+03 -.507E+02 0.297E+02 -.169E+02 -.127E+02 -.312E-03 -.420E-03 0.866E-03
0.648E+02 0.159E+03 -.336E+01 -.663E+02 -.163E+03 0.406E+01 0.189E+01 0.331E+01 -.765E+00 0.532E-03 -.600E-04 -.694E-04
-.139E+03 0.758E+02 0.587E+02 0.142E+03 -.769E+02 -.601E+02 -.318E+01 0.117E+01 0.135E+01 -.392E-03 -.183E-02 -.617E-03
0.139E+02 -.821E+02 -.137E+03 -.144E+02 0.839E+02 0.140E+03 -.132E+00 -.156E+01 -.311E+01 -.183E-03 0.449E-03 0.794E-04
-.212E+02 -.143E+03 0.548E+02 0.212E+02 0.146E+03 -.566E+02 0.142E+00 -.293E+01 0.165E+01 -.452E-03 0.159E-02 -.722E-03
0.642E+00 0.400E+02 -.353E+02 -.185E+00 -.423E+02 0.379E+02 -.419E+00 0.208E+01 -.244E+01 0.277E-04 -.885E-04 0.110E-03
0.293E+02 0.305E+02 0.332E+02 -.312E+02 -.318E+02 -.356E+02 0.171E+01 0.127E+01 0.241E+01 0.683E-04 -.315E-04 -.354E-04
-.213E+02 0.920E+01 0.492E+02 0.219E+02 -.926E+01 -.521E+02 -.649E+00 0.933E-02 0.302E+01 -.257E-04 -.642E-04 -.101E-03
-.383E+02 0.271E+02 -.196E+02 0.405E+02 -.285E+02 0.214E+02 -.219E+01 0.149E+01 -.180E+01 0.202E-04 -.702E-04 0.285E-04
0.306E+02 -.121E+02 -.433E+02 -.329E+02 0.125E+02 0.456E+02 0.230E+01 -.436E+00 -.221E+01 0.382E-04 0.251E-04 -.526E-05
-.226E+02 -.252E+02 -.361E+02 0.255E+02 0.263E+02 0.370E+02 -.277E+01 -.107E+01 -.116E+01 -.108E-03 0.504E-04 0.844E-04
-.273E-01 -.358E+02 -.227E+02 -.804E+00 0.377E+02 0.250E+02 0.841E+00 -.200E+01 -.231E+01 -.875E-04 0.704E-04 -.219E-04
0.160E+02 -.172E+02 0.382E+02 -.181E+02 0.171E+02 -.402E+02 0.212E+01 0.948E-01 0.213E+01 0.310E-07 0.759E-04 -.144E-04
-.302E+02 -.241E+02 0.229E+02 0.328E+02 0.251E+02 -.243E+02 -.260E+01 -.975E+00 0.143E+01 -.109E-03 0.162E-04 -.399E-04
-.154E+02 -.111E+02 0.971E+02 0.183E+02 0.108E+02 -.105E+03 -.276E+01 0.330E+00 0.777E+01 -.950E-04 0.407E-05 0.311E-03
-----------------------------------------------------------------------------------------------
-.325E+02 0.258E+01 0.266E+02 0.355E-14 0.284E-13 0.000E+00 0.325E+02 -.255E+01 -.266E+02 -.149E-02 0.626E-03 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70413 2.69783 4.91415 -0.037455 0.217795 0.102313
6.06119 5.04772 5.27299 -0.105568 -0.182291 -0.026688
2.48772 3.65298 6.21885 0.137804 -0.169730 -0.110291
1.69335 6.03078 5.21903 0.152262 0.101546 -0.046880
3.23236 2.35698 5.57537 0.348458 -0.073257 -0.059550
6.13805 3.48288 4.75257 -0.073777 0.073262 -0.111666
2.35414 5.25732 6.52441 -0.716265 0.222427 0.055998
5.79374 6.55319 4.63781 0.112333 0.010519 -0.198397
3.42668 1.39750 6.68126 0.037287 -0.211344 0.115200
2.43367 1.78133 4.46865 -0.159250 0.006050 -0.042377
6.45955 3.48349 3.28599 0.022888 -0.051371 0.186148
7.15653 2.78888 5.58487 -0.000160 0.009176 -0.040526
1.30715 5.45254 7.55554 0.031581 -0.029736 0.066447
3.65664 5.76074 7.02863 0.133308 0.071870 -0.249806
5.39995 7.49231 5.72200 0.009419 -0.041475 0.017253
4.71636 6.48947 3.59617 -0.056139 -0.007362 0.088177
7.03400 7.02401 3.95666 0.019386 0.055697 0.044799
2.04566 5.97523 4.31563 0.143887 -0.001776 0.209848
-----------------------------------------------------------------------------------
total drift: 0.004440 0.025023 -0.027709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3019094691 eV
energy without entropy= -90.3266488519 energy(sigma->0) = -90.31015593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.004 4.213
2 1.238 2.961 0.006 4.204
3 1.235 2.984 0.005 4.224
4 1.242 2.949 0.010 4.201
5 0.672 0.961 0.314 1.947
6 0.671 0.949 0.302 1.922
7 0.674 0.963 0.303 1.940
8 0.688 0.977 0.200 1.865
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.836
User time (sec): 160.952
System time (sec): 0.884
Elapsed time (sec): 161.953
Maximum memory used (kb): 886956.
Average memory used (kb): N/A
Minor page faults: 168165
Major page faults: 0
Voluntary context switches: 2523