./iterations/neb0_image04_iter218_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 06:40:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.258 0.489- 6 1.63 5 1.64
2 0.551 0.503 0.422- 6 1.63 8 1.64
3 0.289 0.348 0.677- 7 1.64 5 1.65
4 0.262 0.583 0.559- 18 0.97 7 1.65
5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.594 0.349 0.446- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.247 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.573 0.665 0.400- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.342 0.103 0.647- 5 1.49
10 0.217 0.216 0.468- 5 1.49
11 0.647 0.291 0.320- 6 1.48
12 0.697 0.344 0.552- 6 1.48
13 0.105 0.515 0.751- 7 1.50
14 0.344 0.558 0.804- 7 1.49
15 0.444 0.734 0.427- 8 1.48
16 0.614 0.691 0.259- 8 1.49
17 0.681 0.715 0.490- 8 1.49
18 0.211 0.665 0.545- 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)
0.465227730 0.258316720 0.488748370
0.550929070 0.503447380 0.421959510
0.289423930 0.348325140 0.677061310
0.261840290 0.582921680 0.558965540
0.325721670 0.229152540 0.569447370
0.594164620 0.348557500 0.445803270
0.247189660 0.504827520 0.703833010
0.572576920 0.664596780 0.400078850
0.342414280 0.103376010 0.647431550
0.216712070 0.215896950 0.468159930
0.647047300 0.291236930 0.320472210
0.697179450 0.344397210 0.552310590
0.105420130 0.514933120 0.751231880
0.344364840 0.557779660 0.804022090
0.444182290 0.734033120 0.427258390
0.613738030 0.691406500 0.259202600
0.680974940 0.714716980 0.489841600
0.210978770 0.664596100 0.545230110
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)
0.46522773 0.25831672 0.48874837
0.55092907 0.50344738 0.42195951
0.28942393 0.34832514 0.67706131
0.26184029 0.58292168 0.55896554
0.32572167 0.22915254 0.56944737
0.59416462 0.34855750 0.44580327
0.24718966 0.50482752 0.70383301
0.57257692 0.66459678 0.40007885
0.34241428 0.10337601 0.64743155
0.21671207 0.21589695 0.46815993
0.64704730 0.29123693 0.32047221
0.69717945 0.34439721 0.55231059
0.10542013 0.51493312 0.75123188
0.34436484 0.55777966 0.80402209
0.44418229 0.73403312 0.42725839
0.61373803 0.69140650 0.25920260
0.68097494 0.71471698 0.48984160
0.21097877 0.66459610 0.54523011
position of ions in cartesian coordinates (Angst):
4.65227730 2.58316720 4.88748370
5.50929070 5.03447380 4.21959510
2.89423930 3.48325140 6.77061310
2.61840290 5.82921680 5.58965540
3.25721670 2.29152540 5.69447370
5.94164620 3.48557500 4.45803270
2.47189660 5.04827520 7.03833010
5.72576920 6.64596780 4.00078850
3.42414280 1.03376010 6.47431550
2.16712070 2.15896950 4.68159930
6.47047300 2.91236930 3.20472210
6.97179450 3.44397210 5.52310590
1.05420130 5.14933120 7.51231880
3.44364840 5.57779660 8.04022090
4.44182290 7.34033120 4.27258390
6.13738030 6.91406500 2.59202600
6.80974940 7.14716980 4.89841600
2.10978770 6.64596100 5.45230110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4067 (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) : 0.3685129E+03 (-0.1429274E+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 = 907.49635428
-Hartree energ DENC = -2700.75431541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86368419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00368817
eigenvalues EBANDS = -270.81395018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.51290271 eV
energy without entropy = 368.51659087 energy(sigma->0) = 368.51413209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3668296E+03 (-0.3552246E+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 = 907.49635428
-Hartree energ DENC = -2700.75431541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86368419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335766
eigenvalues EBANDS = -637.65061483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.68328387 eV
energy without entropy = 1.67992622 energy(sigma->0) = 1.68216465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9771693E+02 (-0.9742563E+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 = 907.49635428
-Hartree energ DENC = -2700.75431541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86368419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02629769
eigenvalues EBANDS = -735.39048578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03364704 eV
energy without entropy = -96.05994473 energy(sigma->0) = -96.04241294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4277800E+01 (-0.4268860E+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 = 907.49635428
-Hartree energ DENC = -2700.75431541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86368419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02951036
eigenvalues EBANDS = -739.67149819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31144678 eV
energy without entropy = -100.34095714 energy(sigma->0) = -100.32128357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8337027E-01 (-0.8333577E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6836980 magnetization
Broyden mixing:
rms(total) = 0.22372E+01 rms(broyden)= 0.22362E+01
rms(prec ) = 0.27507E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2700.75431541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86368419
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02941722
eigenvalues EBANDS = -739.75477533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39481706 eV
energy without entropy = -100.42423428 energy(sigma->0) = -100.40462280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8715565E+01 (-0.3117644E+01)
number of electron 50.0000053 magnetization
augmentation part 2.1193713 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.13104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2805.06850402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62812172
PAW double counting = 3121.42509969 -3059.86144146
entropy T*S EENTRO = 0.02598541
eigenvalues EBANDS = -631.96001882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67925202 eV
energy without entropy = -91.70523743 energy(sigma->0) = -91.68791382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8674624E+00 (-0.1777486E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0366714 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48410E+00
rms(prec ) = 0.59560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
1.1181 1.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2831.89900210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74067204
PAW double counting = 4758.74372412 -4697.30216399
entropy T*S EENTRO = 0.02610181
eigenvalues EBANDS = -606.25262696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81178961 eV
energy without entropy = -90.83789142 energy(sigma->0) = -90.82049022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4137468E+00 (-0.5511551E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0553649 magnetization
Broyden mixing:
rms(total) = 0.17460E+00 rms(broyden)= 0.17457E+00
rms(prec ) = 0.24109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.1424 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2848.16173806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03342578
PAW double counting = 5493.37316605 -5431.94740299
entropy T*S EENTRO = 0.02466489
eigenvalues EBANDS = -590.85166393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39804277 eV
energy without entropy = -90.42270766 energy(sigma->0) = -90.40626440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9158318E-01 (-0.1541081E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0635765 magnetization
Broyden mixing:
rms(total) = 0.53714E-01 rms(broyden)= 0.53658E-01
rms(prec ) = 0.10459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.2595 1.1359 1.1359 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2863.06963130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97729482
PAW double counting = 5809.69401835 -5748.31837434
entropy T*S EENTRO = 0.02631765
eigenvalues EBANDS = -576.74759024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30645958 eV
energy without entropy = -90.33277724 energy(sigma->0) = -90.31523214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1245729E-01 (-0.3480346E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0553372 magnetization
Broyden mixing:
rms(total) = 0.34059E-01 rms(broyden)= 0.34048E-01
rms(prec ) = 0.69934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.1710 1.8149 1.0539 1.0539 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2869.44687922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26968251
PAW double counting = 5848.86751123 -5787.51032052
entropy T*S EENTRO = 0.02494816
eigenvalues EBANDS = -570.63044994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29400230 eV
energy without entropy = -90.31895046 energy(sigma->0) = -90.30231835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1714467E-02 (-0.1041326E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0510231 magnetization
Broyden mixing:
rms(total) = 0.20109E-01 rms(broyden)= 0.20093E-01
rms(prec ) = 0.45413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
2.4139 2.4139 1.0823 1.0823 0.8508 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2874.10962286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39373748
PAW double counting = 5819.78463858 -5758.40763003
entropy T*S EENTRO = 0.02448784
eigenvalues EBANDS = -566.11283325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29571677 eV
energy without entropy = -90.32020461 energy(sigma->0) = -90.30387938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3251644E-02 (-0.2764633E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0530521 magnetization
Broyden mixing:
rms(total) = 0.12983E-01 rms(broyden)= 0.12957E-01
rms(prec ) = 0.28483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
2.5348 2.5348 1.1863 1.1863 0.9886 0.7733 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2877.01270971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45224039
PAW double counting = 5788.71398529 -5727.31358644
entropy T*S EENTRO = 0.02529671
eigenvalues EBANDS = -563.29570012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29896841 eV
energy without entropy = -90.32426512 energy(sigma->0) = -90.30740065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3183541E-02 (-0.1729732E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0547150 magnetization
Broyden mixing:
rms(total) = 0.10495E-01 rms(broyden)= 0.10484E-01
rms(prec ) = 0.20184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
3.2880 2.3411 1.9626 1.1624 1.1624 0.9767 0.7536 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2878.32780228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46526193
PAW double counting = 5776.18695137 -5714.77565802
entropy T*S EENTRO = 0.02471730
eigenvalues EBANDS = -562.00712771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30215195 eV
energy without entropy = -90.32686925 energy(sigma->0) = -90.31039105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.4193869E-02 (-0.2612081E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0527560 magnetization
Broyden mixing:
rms(total) = 0.56389E-02 rms(broyden)= 0.56300E-02
rms(prec ) = 0.10381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
4.0472 2.4710 2.0995 1.1373 1.1373 0.9516 0.8726 0.7242 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.48010330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51427901
PAW double counting = 5784.17771845 -5722.76874549
entropy T*S EENTRO = 0.02496084
eigenvalues EBANDS = -559.90596080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30634582 eV
energy without entropy = -90.33130666 energy(sigma->0) = -90.31466610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1393998E-02 (-0.3193840E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0526640 magnetization
Broyden mixing:
rms(total) = 0.44414E-02 rms(broyden)= 0.44404E-02
rms(prec ) = 0.78138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
4.3494 2.4611 2.4611 1.1868 1.1868 1.1969 1.1969 0.9435 0.7420 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.58313712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50253924
PAW double counting = 5779.55588577 -5718.14432887
entropy T*S EENTRO = 0.02486289
eigenvalues EBANDS = -559.79506721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30773982 eV
energy without entropy = -90.33260271 energy(sigma->0) = -90.31602745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2799363E-02 (-0.1142414E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0537745 magnetization
Broyden mixing:
rms(total) = 0.47803E-02 rms(broyden)= 0.47764E-02
rms(prec ) = 0.67864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
5.3964 2.6894 2.1444 1.6495 1.0939 1.0939 0.9634 0.9634 0.9452 0.7402
0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.76611987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49477689
PAW double counting = 5777.46950322 -5716.05658848
entropy T*S EENTRO = 0.02493064
eigenvalues EBANDS = -559.60854706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31053918 eV
energy without entropy = -90.33546982 energy(sigma->0) = -90.31884939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5447852E-03 (-0.1662104E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0535398 magnetization
Broyden mixing:
rms(total) = 0.38266E-02 rms(broyden)= 0.38260E-02
rms(prec ) = 0.52452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
5.6831 2.8792 2.1585 1.9484 1.1621 1.1621 0.9982 0.8901 0.7371 0.7371
0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.75018579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49015063
PAW double counting = 5776.57947314 -5715.16708770
entropy T*S EENTRO = 0.02485806
eigenvalues EBANDS = -559.61979778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31108397 eV
energy without entropy = -90.33594203 energy(sigma->0) = -90.31936999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.5847307E-03 (-0.2151565E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0533623 magnetization
Broyden mixing:
rms(total) = 0.12365E-02 rms(broyden)= 0.12334E-02
rms(prec ) = 0.20421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
6.2409 2.9962 2.4613 1.5421 1.5421 1.0062 1.0062 1.1682 1.1682 0.9148
0.9148 0.7414 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.78722817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48923502
PAW double counting = 5778.11331502 -5716.70068780
entropy T*S EENTRO = 0.02487403
eigenvalues EBANDS = -559.58268227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31166870 eV
energy without entropy = -90.33654273 energy(sigma->0) = -90.31996004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.4507009E-03 (-0.8299893E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0530413 magnetization
Broyden mixing:
rms(total) = 0.11757E-02 rms(broyden)= 0.11746E-02
rms(prec ) = 0.15924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
6.8681 3.5213 2.4931 2.2010 1.4631 0.9569 0.9569 1.1358 1.1358 0.9792
0.9400 0.9400 0.7414 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.82622199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49169493
PAW double counting = 5780.15897226 -5718.74690251
entropy T*S EENTRO = 0.02486355
eigenvalues EBANDS = -559.54603111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31211940 eV
energy without entropy = -90.33698295 energy(sigma->0) = -90.32040725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1957961E-03 (-0.1438371E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0530666 magnetization
Broyden mixing:
rms(total) = 0.10444E-02 rms(broyden)= 0.10443E-02
rms(prec ) = 0.13418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.2680 3.9405 2.6033 2.2765 1.0200 1.0200 1.3335 1.2015 1.2015 1.0858
1.0858 0.7408 0.7408 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.80311073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48986605
PAW double counting = 5779.26930596 -5717.85689511
entropy T*S EENTRO = 0.02486256
eigenvalues EBANDS = -559.56784940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31231519 eV
energy without entropy = -90.33717776 energy(sigma->0) = -90.32060272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8147572E-04 (-0.1321188E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0530997 magnetization
Broyden mixing:
rms(total) = 0.39004E-03 rms(broyden)= 0.38980E-03
rms(prec ) = 0.52792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.6102 4.4709 2.5637 2.5637 1.9393 1.0057 1.0057 1.1978 1.1978 1.1016
1.1016 1.1550 0.7410 0.7410 0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.79414785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48948412
PAW double counting = 5778.66279046 -5717.25037494
entropy T*S EENTRO = 0.02486101
eigenvalues EBANDS = -559.57651494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31239667 eV
energy without entropy = -90.33725768 energy(sigma->0) = -90.32068367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.4639083E-04 (-0.1462124E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0531292 magnetization
Broyden mixing:
rms(total) = 0.41142E-03 rms(broyden)= 0.41098E-03
rms(prec ) = 0.50619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
7.7394 4.5942 2.6156 2.6156 1.9115 1.0200 1.0200 1.3714 1.1790 1.1790
1.1235 1.1235 0.7411 0.7411 0.9141 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.78601292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48929511
PAW double counting = 5778.25718939 -5716.84481611
entropy T*S EENTRO = 0.02486144
eigenvalues EBANDS = -559.58446544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31244306 eV
energy without entropy = -90.33730450 energy(sigma->0) = -90.32073021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5838101E-05 (-0.1934572E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0531292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.49635428
-Hartree energ DENC = -2880.78540081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48926706
PAW double counting = 5778.22947955 -5716.81702885
entropy T*S EENTRO = 0.02486187
eigenvalues EBANDS = -559.58513318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31244890 eV
energy without entropy = -90.33731077 energy(sigma->0) = -90.32073619
--------------------------------------------------------------------------------------------------------
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 -79.6784 2 -79.6116 3 -79.5735 4 -79.5440 5 -93.0889
6 -93.0077 7 -92.9445 8 -92.6278 9 -39.6056 10 -39.5598
11 -39.5954 12 -39.5954 13 -39.5203 14 -39.4285 15 -39.5898
16 -39.5427 17 -39.6058 18 -43.9314
E-fermi : -5.6865 XC(G=0): -2.6642 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1736 2.00000
2 -23.9572 2.00000
3 -23.5880 2.00000
4 -23.2871 2.00000
5 -14.1152 2.00000
6 -13.3880 2.00000
7 -12.5095 2.00000
8 -11.4643 2.00000
9 -10.4294 2.00000
10 -9.8551 2.00000
11 -9.3641 2.00000
12 -9.3078 2.00000
13 -8.7822 2.00000
14 -8.6844 2.00000
15 -8.4060 2.00000
16 -8.0659 2.00000
17 -7.8390 2.00000
18 -7.2874 2.00000
19 -7.1873 2.00000
20 -7.1152 2.00000
21 -6.6914 2.00000
22 -6.3840 2.00001
23 -6.1824 2.00254
24 -5.8793 2.04187
25 -5.8369 1.95323
26 -0.0839 0.00000
27 0.1958 0.00000
28 0.4889 0.00000
29 0.6507 0.00000
30 0.9720 0.00000
31 1.1557 0.00000
32 1.4045 0.00000
33 1.5040 0.00000
34 1.6132 0.00000
35 1.8010 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1741 2.00000
2 -23.9576 2.00000
3 -23.5885 2.00000
4 -23.2877 2.00000
5 -14.1154 2.00000
6 -13.3883 2.00000
7 -12.5098 2.00000
8 -11.4653 2.00000
9 -10.4279 2.00000
10 -9.8561 2.00000
11 -9.3651 2.00000
12 -9.3101 2.00000
13 -8.7822 2.00000
14 -8.6827 2.00000
15 -8.4065 2.00000
16 -8.0673 2.00000
17 -7.8398 2.00000
18 -7.2870 2.00000
19 -7.1873 2.00000
20 -7.1171 2.00000
21 -6.6928 2.00000
22 -6.3860 2.00001
23 -6.1834 2.00248
24 -5.8755 2.03690
25 -5.8430 1.97076
26 0.1150 0.00000
27 0.2397 0.00000
28 0.4784 0.00000
29 0.5696 0.00000
30 0.9047 0.00000
31 1.0188 0.00000
32 1.3424 0.00000
33 1.4415 0.00000
34 1.6607 0.00000
35 1.6932 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1740 2.00000
2 -23.9577 2.00000
3 -23.5885 2.00000
4 -23.2877 2.00000
5 -14.1149 2.00000
6 -13.3883 2.00000
7 -12.5112 2.00000
8 -11.4651 2.00000
9 -10.4246 2.00000
10 -9.8579 2.00000
11 -9.3707 2.00000
12 -9.3076 2.00000
13 -8.7816 2.00000
14 -8.6785 2.00000
15 -8.4081 2.00000
16 -8.0676 2.00000
17 -7.8440 2.00000
18 -7.2831 2.00000
19 -7.1915 2.00000
20 -7.1160 2.00000
21 -6.6916 2.00000
22 -6.3809 2.00001
23 -6.1870 2.00229
24 -5.8801 2.04293
25 -5.8340 1.94441
26 -0.0071 0.00000
27 0.2624 0.00000
28 0.4875 0.00000
29 0.6928 0.00000
30 0.8773 0.00000
31 1.0397 0.00000
32 1.1318 0.00000
33 1.5763 0.00000
34 1.7399 0.00000
35 1.7623 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.9576 2.00000
3 -23.5884 2.00000
4 -23.2877 2.00000
5 -14.1154 2.00000
6 -13.3882 2.00000
7 -12.5099 2.00000
8 -11.4650 2.00000
9 -10.4293 2.00000
10 -9.8556 2.00000
11 -9.3644 2.00000
12 -9.3086 2.00000
13 -8.7824 2.00000
14 -8.6847 2.00000
15 -8.4064 2.00000
16 -8.0673 2.00000
17 -7.8395 2.00000
18 -7.2878 2.00000
19 -7.1875 2.00000
20 -7.1166 2.00000
21 -6.6922 2.00000
22 -6.3844 2.00001
23 -6.1834 2.00248
24 -5.8792 2.04183
25 -5.8385 1.95818
26 -0.0307 0.00000
27 0.2211 0.00000
28 0.5534 0.00000
29 0.6939 0.00000
30 0.7207 0.00000
31 1.2415 0.00000
32 1.3520 0.00000
33 1.4469 0.00000
34 1.6053 0.00000
35 1.6572 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1740 2.00000
2 -23.9576 2.00000
3 -23.5885 2.00000
4 -23.2878 2.00000
5 -14.1149 2.00000
6 -13.3884 2.00000
7 -12.5111 2.00000
8 -11.4653 2.00000
9 -10.4227 2.00000
10 -9.8584 2.00000
11 -9.3711 2.00000
12 -9.3095 2.00000
13 -8.7810 2.00000
14 -8.6763 2.00000
15 -8.4082 2.00000
16 -8.0684 2.00000
17 -7.8443 2.00000
18 -7.2822 2.00000
19 -7.1909 2.00000
20 -7.1173 2.00000
21 -6.6922 2.00000
22 -6.3825 2.00001
23 -6.1872 2.00228
24 -5.8758 2.03720
25 -5.8389 1.95934
26 0.1793 0.00000
27 0.3171 0.00000
28 0.5242 0.00000
29 0.5739 0.00000
30 0.8330 0.00000
31 1.0220 0.00000
32 1.2042 0.00000
33 1.3837 0.00000
34 1.4452 0.00000
35 1.7297 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1740 2.00000
2 -23.9577 2.00000
3 -23.5884 2.00000
4 -23.2877 2.00000
5 -14.1150 2.00000
6 -13.3882 2.00000
7 -12.5112 2.00000
8 -11.4650 2.00000
9 -10.4242 2.00000
10 -9.8581 2.00000
11 -9.3705 2.00000
12 -9.3080 2.00000
13 -8.7812 2.00000
14 -8.6781 2.00000
15 -8.4081 2.00000
16 -8.0684 2.00000
17 -7.8439 2.00000
18 -7.2831 2.00000
19 -7.1909 2.00000
20 -7.1164 2.00000
21 -6.6913 2.00000
22 -6.3806 2.00001
23 -6.1874 2.00227
24 -5.8796 2.04230
25 -5.8349 1.94718
26 0.0136 0.00000
27 0.3160 0.00000
28 0.5093 0.00000
29 0.6963 0.00000
30 0.8558 0.00000
31 0.9812 0.00000
32 1.3018 0.00000
33 1.4276 0.00000
34 1.5430 0.00000
35 1.6357 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1742 2.00000
2 -23.9576 2.00000
3 -23.5883 2.00000
4 -23.2877 2.00000
5 -14.1154 2.00000
6 -13.3883 2.00000
7 -12.5099 2.00000
8 -11.4652 2.00000
9 -10.4275 2.00000
10 -9.8563 2.00000
11 -9.3649 2.00000
12 -9.3106 2.00000
13 -8.7818 2.00000
14 -8.6824 2.00000
15 -8.4065 2.00000
16 -8.0682 2.00000
17 -7.8396 2.00000
18 -7.2866 2.00000
19 -7.1870 2.00000
20 -7.1176 2.00000
21 -6.6927 2.00000
22 -6.3857 2.00001
23 -6.1836 2.00247
24 -5.8745 2.03548
25 -5.8439 1.97314
26 0.1107 0.00000
27 0.2704 0.00000
28 0.5585 0.00000
29 0.6712 0.00000
30 0.9419 0.00000
31 0.9591 0.00000
32 1.2399 0.00000
33 1.3567 0.00000
34 1.5077 0.00000
35 1.6403 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1736 2.00000
2 -23.9573 2.00000
3 -23.5881 2.00000
4 -23.2874 2.00000
5 -14.1148 2.00000
6 -13.3881 2.00000
7 -12.5109 2.00000
8 -11.4649 2.00000
9 -10.4222 2.00000
10 -9.8584 2.00000
11 -9.3707 2.00000
12 -9.3096 2.00000
13 -8.7803 2.00000
14 -8.6758 2.00000
15 -8.4077 2.00000
16 -8.0689 2.00000
17 -7.8438 2.00000
18 -7.2813 2.00000
19 -7.1897 2.00000
20 -7.1170 2.00000
21 -6.6914 2.00000
22 -6.3815 2.00001
23 -6.1871 2.00228
24 -5.8746 2.03559
25 -5.8393 1.96048
26 0.1640 0.00000
27 0.3583 0.00000
28 0.5791 0.00000
29 0.6006 0.00000
30 0.8847 0.00000
31 1.0655 0.00000
32 1.1520 0.00000
33 1.3400 0.00000
34 1.5099 0.00000
35 1.6345 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
13.680 -16.762 -0.030 -0.019 0.004 0.038 0.023 -0.005
-16.762 20.568 0.039 0.024 -0.005 -0.049 -0.030 0.006
-0.030 0.039 -10.249 0.021 -0.054 12.660 -0.028 0.072
-0.019 0.024 0.021 -10.243 0.058 -0.028 12.652 -0.078
0.004 -0.005 -0.054 0.058 -10.340 0.072 -0.078 12.782
0.038 -0.049 12.660 -0.028 0.072 -15.557 0.037 -0.097
0.023 -0.030 -0.028 12.652 -0.078 0.037 -15.546 0.105
-0.005 0.006 0.072 -0.078 12.782 -0.097 0.105 -15.720
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.107 0.062 -0.013 0.043 0.025 -0.006
0.583 0.141 0.098 0.060 -0.013 0.019 0.012 -0.003
0.107 0.098 2.288 -0.046 0.111 0.289 -0.029 0.074
0.062 0.060 -0.046 2.287 -0.117 -0.029 0.283 -0.080
-0.013 -0.013 0.111 -0.117 2.476 0.074 -0.080 0.414
0.043 0.019 0.289 -0.029 0.074 0.041 -0.008 0.021
0.025 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.006 -0.003 0.074 -0.080 0.414 0.021 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 231.70398 1015.00689 -339.21657 -41.84803 -152.30234 -579.73527
Hartree 976.60853 1412.71495 491.47602 -19.71023 -96.52959 -420.73526
E(xc) -204.42639 -203.45572 -204.56289 -0.11897 -0.15841 -0.33448
Local -1796.74785 -2970.58058 -746.40299 51.61485 241.44322 989.09284
n-local 16.28332 15.86842 16.22350 -0.48991 -0.13939 0.58222
augment 7.89674 6.09098 8.09539 0.70949 0.35045 0.33206
Kinetic 758.14104 714.14065 764.40951 9.95573 6.89605 10.45298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0075725 -2.6813476 -2.4449733 0.1129372 -0.4400099 -0.3449146
in kB -4.8186645 -4.2959944 -3.9172807 0.1809454 -0.7049739 -0.5526144
external PRESSURE = -4.3439799 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.162E+03 0.633E+02 0.470E+02 -.174E+03 -.710E+02 -.171E+01 0.124E+02 0.775E+01 -.243E-03 -.162E-02 -.211E-03
-.512E+02 -.618E+02 0.752E+02 0.377E+02 0.611E+02 -.756E+02 0.135E+02 0.767E+00 0.438E+00 0.498E-03 -.890E-04 0.470E-04
0.660E+02 0.842E+02 -.164E+03 -.643E+02 -.918E+02 0.179E+03 -.163E+01 0.749E+01 -.158E+02 -.235E-03 -.922E-04 0.218E-03
0.649E+02 -.118E+03 0.776E+02 -.410E+02 0.998E+02 -.100E+03 -.240E+02 0.187E+02 0.226E+02 -.249E-03 -.477E-04 0.119E-02
0.872E+02 0.152E+03 0.463E+01 -.894E+02 -.155E+03 -.519E+01 0.207E+01 0.308E+01 0.653E+00 0.111E-02 -.222E-03 -.652E-03
-.157E+03 0.685E+02 0.391E+02 0.161E+03 -.695E+02 -.397E+02 -.394E+01 0.943E+00 0.612E+00 -.581E-03 -.267E-02 0.561E-03
0.733E+02 -.716E+02 -.155E+03 -.742E+02 0.739E+02 0.157E+03 0.903E+00 -.249E+01 -.173E+01 -.184E-03 -.162E-03 0.656E-03
-.502E+02 -.144E+03 0.458E+02 0.507E+02 0.148E+03 -.466E+02 -.433E+00 -.349E+01 0.692E+00 0.163E-03 0.196E-02 -.186E-03
0.259E+01 0.447E+02 -.242E+02 -.222E+01 -.474E+02 0.259E+02 -.359E+00 0.267E+01 -.167E+01 0.423E-04 -.692E-04 -.385E-04
0.398E+02 0.205E+02 0.308E+02 -.420E+02 -.207E+02 -.329E+02 0.228E+01 0.272E+00 0.213E+01 0.543E-04 -.653E-04 -.175E-04
-.282E+02 0.229E+02 0.413E+02 0.294E+02 -.242E+02 -.442E+02 -.116E+01 0.126E+01 0.275E+01 0.219E-04 -.260E-03 -.433E-04
-.433E+02 0.908E+01 -.274E+02 0.456E+02 -.920E+01 0.299E+02 -.222E+01 0.837E-01 -.228E+01 0.721E-04 -.160E-03 0.754E-04
0.437E+02 -.841E+01 -.266E+02 -.466E+02 0.855E+01 0.276E+02 0.293E+01 -.202E+00 -.966E+00 0.253E-04 -.271E-04 0.281E-04
-.185E+02 -.224E+02 -.435E+02 0.204E+02 0.235E+02 0.456E+02 -.207E+01 -.110E+01 -.210E+01 -.491E-04 0.203E-04 0.704E-05
0.178E+02 -.349E+02 0.635E+01 -.206E+02 0.364E+02 -.574E+01 0.275E+01 -.142E+01 -.589E+00 -.154E-04 0.264E-03 0.169E-04
-.152E+02 -.188E+02 0.393E+02 0.160E+02 0.193E+02 -.423E+02 -.849E+00 -.566E+00 0.292E+01 0.335E-04 0.203E-03 -.919E-04
-.320E+02 -.251E+02 -.169E+02 0.342E+02 0.262E+02 0.188E+02 -.224E+01 -.104E+01 -.184E+01 -.328E-05 0.162E-03 0.879E-05
0.576E+02 -.887E+02 0.189E+02 -.618E+02 0.955E+02 -.203E+02 0.421E+01 -.693E+01 0.141E+01 -.218E-03 0.418E-03 0.563E-04
-----------------------------------------------------------------------------------------------
0.120E+02 -.304E+02 -.149E+02 0.000E+00 -.156E-12 0.142E-13 -.120E+02 0.304E+02 0.150E+02 0.238E-03 -.245E-02 0.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65228 2.58317 4.88748 -0.085220 -0.060111 0.103272
5.50929 5.03447 4.21960 -0.046245 0.066555 -0.051112
2.89424 3.48325 6.77061 -0.010036 -0.109852 -0.101908
2.61840 5.82922 5.58966 -0.104863 0.209698 -0.074137
3.25722 2.29153 5.69447 -0.149165 0.110563 0.087619
5.94165 3.48557 4.45803 0.081121 -0.008940 -0.003806
2.47190 5.04828 7.03833 0.024768 -0.115473 0.045971
5.72577 6.64597 4.00079 0.038120 0.070907 -0.094889
3.42414 1.03376 6.47432 0.009286 0.039315 -0.014108
2.16712 2.15897 4.68160 0.042694 0.025291 0.063032
6.47047 2.91237 3.20472 0.059323 -0.072875 -0.208507
6.97179 3.44397 5.52311 0.073049 -0.041246 0.170244
1.05420 5.14933 7.51232 0.128574 -0.066778 0.049127
3.44365 5.57780 8.04022 -0.107350 0.005284 -0.005577
4.44182 7.34033 4.27258 0.025485 0.081256 0.027518
6.13738 6.91406 2.59203 0.008672 -0.023173 -0.046583
6.80975 7.14717 4.89842 -0.038913 0.006411 0.057492
2.10979 6.64596 5.45230 0.050700 -0.116833 -0.003649
-----------------------------------------------------------------------------------
total drift: -0.001055 -0.001431 0.009592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3124488983 eV
energy without entropy= -90.3373107651 energy(sigma->0) = -90.32073619
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.231 2.988 0.004 4.223
3 1.234 2.976 0.005 4.214
4 1.245 2.949 0.010 4.204
5 0.669 0.951 0.307 1.927
6 0.670 0.970 0.323 1.963
7 0.673 0.958 0.300 1.932
8 0.686 0.981 0.207 1.874
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.098
User time (sec): 160.751
System time (sec): 1.347
Elapsed time (sec): 162.375
Maximum memory used (kb): 889272.
Average memory used (kb): N/A
Minor page faults: 175709
Major page faults: 0
Voluntary context switches: 4299