./iterations/neb0_image02_iter152_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:34:39
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 0.248 0.488- 6 1.64 5 1.65
2 0.530 0.483 0.371- 6 1.64 8 1.65
3 0.321 0.365 0.686- 5 1.64 7 1.65
4 0.270 0.620 0.600- 18 0.97 7 1.66
5 0.329 0.240 0.579- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.587 0.341 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.510 0.723- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.547 0.646 0.366- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.113 0.656- 5 1.49
10 0.211 0.244 0.488- 5 1.49
11 0.651 0.266 0.319- 6 1.48
12 0.684 0.370 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.49
14 0.323 0.558 0.846- 7 1.49
15 0.416 0.705 0.328- 8 1.49
16 0.652 0.684 0.266- 8 1.49
17 0.588 0.701 0.500- 8 1.50
18 0.341 0.686 0.603- 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)
0.464935400 0.247965250 0.487604290
0.529603290 0.482834590 0.371495060
0.321226910 0.364763950 0.685958320
0.269503680 0.620074290 0.600413480
0.328657360 0.239875610 0.579424240
0.587012860 0.341037120 0.430290720
0.253555770 0.510133220 0.723133230
0.547476750 0.646431040 0.365739770
0.334726970 0.112592850 0.656085760
0.210999700 0.243571300 0.487762660
0.651485120 0.266495390 0.319495890
0.684280760 0.370320010 0.539383220
0.107250430 0.492207650 0.741219830
0.322676460 0.557674950 0.846260830
0.415875560 0.705138900 0.328307300
0.652112990 0.684240230 0.266241150
0.587634630 0.701240210 0.499711600
0.341071460 0.685921390 0.602530770
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)
0.46493540 0.24796525 0.48760429
0.52960329 0.48283459 0.37149506
0.32122691 0.36476395 0.68595832
0.26950368 0.62007429 0.60041348
0.32865736 0.23987561 0.57942424
0.58701286 0.34103712 0.43029072
0.25355577 0.51013322 0.72313323
0.54747675 0.64643104 0.36573977
0.33472697 0.11259285 0.65608576
0.21099970 0.24357130 0.48776266
0.65148512 0.26649539 0.31949589
0.68428076 0.37032001 0.53938322
0.10725043 0.49220765 0.74121983
0.32267646 0.55767495 0.84626083
0.41587556 0.70513890 0.32830730
0.65211299 0.68424023 0.26624115
0.58763463 0.70124021 0.49971160
0.34107146 0.68592139 0.60253077
position of ions in cartesian coordinates (Angst):
4.64935400 2.47965250 4.87604290
5.29603290 4.82834590 3.71495060
3.21226910 3.64763950 6.85958320
2.69503680 6.20074290 6.00413480
3.28657360 2.39875610 5.79424240
5.87012860 3.41037120 4.30290720
2.53555770 5.10133220 7.23133230
5.47476750 6.46431040 3.65739770
3.34726970 1.12592850 6.56085760
2.10999700 2.43571300 4.87762660
6.51485120 2.66495390 3.19495890
6.84280760 3.70320010 5.39383220
1.07250430 4.92207650 7.41219830
3.22676460 5.57674950 8.46260830
4.15875560 7.05138900 3.28307300
6.52112990 6.84240230 2.66241150
5.87634630 7.01240210 4.99711600
3.41071460 6.85921390 6.02530770
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3637209E+03 (-0.1432738E+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 = 866.98663522
-Hartree energ DENC = -2661.92858981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82665734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00303351
eigenvalues EBANDS = -273.89169628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.72085798 eV
energy without entropy = 363.71782446 energy(sigma->0) = 363.71984680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3610181E+03 (-0.3479888E+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 = 866.98663522
-Hartree energ DENC = -2661.92858981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82665734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00915598
eigenvalues EBANDS = -634.91591941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.70275732 eV
energy without entropy = 2.69360133 energy(sigma->0) = 2.69970532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9825353E+02 (-0.9791980E+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 = 866.98663522
-Hartree energ DENC = -2661.92858981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82665734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02080448
eigenvalues EBANDS = -733.18109700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55077178 eV
energy without entropy = -95.57157626 energy(sigma->0) = -95.55770661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4642082E+01 (-0.4630610E+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 = 866.98663522
-Hartree energ DENC = -2661.92858981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82665734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02662005
eigenvalues EBANDS = -737.82899496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19285418 eV
energy without entropy = -100.21947422 energy(sigma->0) = -100.20172753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9115311E-01 (-0.9112147E-01)
number of electron 50.0000120 magnetization
augmentation part 2.6697571 magnetization
Broyden mixing:
rms(total) = 0.22184E+01 rms(broyden)= 0.22174E+01
rms(prec ) = 0.27293E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2661.92858981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82665734
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619361
eigenvalues EBANDS = -737.91972163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28400728 eV
energy without entropy = -100.31020089 energy(sigma->0) = -100.29273848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8609507E+01 (-0.3094372E+01)
number of electron 50.0000101 magnetization
augmentation part 2.1066857 magnetization
Broyden mixing:
rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2764.83596317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58462330
PAW double counting = 3100.75573899 -3039.16616875
entropy T*S EENTRO = 0.02267016
eigenvalues EBANDS = -631.65718764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67450070 eV
energy without entropy = -91.69717086 energy(sigma->0) = -91.68205742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8134286E+00 (-0.1834270E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0193978 magnetization
Broyden mixing:
rms(total) = 0.48414E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1431 1.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2790.89957131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66601731
PAW double counting = 4720.89745607 -4659.41504925
entropy T*S EENTRO = 0.02116575
eigenvalues EBANDS = -606.75287710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86107211 eV
energy without entropy = -90.88223787 energy(sigma->0) = -90.86812737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3811762E+00 (-0.5608225E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0433457 magnetization
Broyden mixing:
rms(total) = 0.16867E+00 rms(broyden)= 0.16866E+00
rms(prec ) = 0.22983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2028 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2805.72906813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89496085
PAW double counting = 5428.60647924 -5367.12367419
entropy T*S EENTRO = 0.02038990
eigenvalues EBANDS = -592.77076997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47989589 eV
energy without entropy = -90.50028579 energy(sigma->0) = -90.48669252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8658568E-01 (-0.1368435E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0464718 magnetization
Broyden mixing:
rms(total) = 0.43158E-01 rms(broyden)= 0.43135E-01
rms(prec ) = 0.85862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.3774 1.1063 1.1063 1.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2821.82882466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93267433
PAW double counting = 5738.81220182 -5677.38648784
entropy T*S EENTRO = 0.02000167
eigenvalues EBANDS = -577.56466194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39331021 eV
energy without entropy = -90.41331187 energy(sigma->0) = -90.39997743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5749252E-02 (-0.4891309E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0353879 magnetization
Broyden mixing:
rms(total) = 0.32754E-01 rms(broyden)= 0.32740E-01
rms(prec ) = 0.54954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.2570 2.2570 0.9085 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2830.66630588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30507142
PAW double counting = 5775.51801840 -5714.10674257
entropy T*S EENTRO = 0.01951620
eigenvalues EBANDS = -569.07890493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38756095 eV
energy without entropy = -90.40707715 energy(sigma->0) = -90.39406635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3401636E-02 (-0.7171462E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0376154 magnetization
Broyden mixing:
rms(total) = 0.14264E-01 rms(broyden)= 0.14262E-01
rms(prec ) = 0.33202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6735 1.9372 1.0752 1.1112 1.2299 1.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2831.46729414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24846725
PAW double counting = 5723.51927949 -5662.07544327
entropy T*S EENTRO = 0.01955101
eigenvalues EBANDS = -568.25730934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39096259 eV
energy without entropy = -90.41051360 energy(sigma->0) = -90.39747959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3291093E-02 (-0.7665129E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0422444 magnetization
Broyden mixing:
rms(total) = 0.13496E-01 rms(broyden)= 0.13485E-01
rms(prec ) = 0.24046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.6326 2.6326 0.9628 1.1368 1.1368 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2833.90572688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31864909
PAW double counting = 5721.05448721 -5659.59643803
entropy T*S EENTRO = 0.01942044
eigenvalues EBANDS = -565.90643192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39425368 eV
energy without entropy = -90.41367412 energy(sigma->0) = -90.40072716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 965
total energy-change (2. order) :-0.2639137E-02 (-0.1829848E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0408761 magnetization
Broyden mixing:
rms(total) = 0.83400E-02 rms(broyden)= 0.83384E-02
rms(prec ) = 0.15452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
3.2927 2.5760 2.0220 0.9235 1.0836 1.0836 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2834.81679235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30460819
PAW double counting = 5700.77285969 -5639.31205018
entropy T*S EENTRO = 0.01932053
eigenvalues EBANDS = -564.98662511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39689282 eV
energy without entropy = -90.41621335 energy(sigma->0) = -90.40333300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3040696E-02 (-0.1332896E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0394240 magnetization
Broyden mixing:
rms(total) = 0.63585E-02 rms(broyden)= 0.63556E-02
rms(prec ) = 0.98441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
4.3140 2.4174 2.4174 1.1341 1.1341 1.0517 0.8931 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.30950531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34400678
PAW double counting = 5712.15158525 -5650.69175376
entropy T*S EENTRO = 0.01919913
eigenvalues EBANDS = -563.53525202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39993351 eV
energy without entropy = -90.41913265 energy(sigma->0) = -90.40633323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2090483E-02 (-0.3971819E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0383519 magnetization
Broyden mixing:
rms(total) = 0.49133E-02 rms(broyden)= 0.49121E-02
rms(prec ) = 0.71735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
5.0882 2.6619 2.3702 1.4167 1.0499 1.0499 1.0597 1.0597 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.87108207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35959955
PAW double counting = 5717.24123740 -5655.78414971
entropy T*S EENTRO = 0.01917130
eigenvalues EBANDS = -562.98858687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40202400 eV
energy without entropy = -90.42119529 energy(sigma->0) = -90.40841443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1466198E-02 (-0.8083731E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0404221 magnetization
Broyden mixing:
rms(total) = 0.33846E-02 rms(broyden)= 0.33797E-02
rms(prec ) = 0.47840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
5.9124 2.8853 2.6416 1.7851 1.0140 1.0140 1.1335 1.1335 1.1238 0.9367
0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.77902101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34280845
PAW double counting = 5710.90648559 -5649.44447162
entropy T*S EENTRO = 0.01919719
eigenvalues EBANDS = -563.07027521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40349020 eV
energy without entropy = -90.42268739 energy(sigma->0) = -90.40988926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8280715E-03 (-0.1433840E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0403629 magnetization
Broyden mixing:
rms(total) = 0.23999E-02 rms(broyden)= 0.23996E-02
rms(prec ) = 0.30312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
6.4014 3.0384 2.4096 2.2235 1.0256 1.0256 1.1338 1.1338 1.0485 0.9115
0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.84999468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34286262
PAW double counting = 5713.10599418 -5651.64463711
entropy T*S EENTRO = 0.01919037
eigenvalues EBANDS = -562.99952005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40431827 eV
energy without entropy = -90.42350863 energy(sigma->0) = -90.41071506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2598356E-03 (-0.7285637E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0401593 magnetization
Broyden mixing:
rms(total) = 0.97110E-03 rms(broyden)= 0.97003E-03
rms(prec ) = 0.13258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
6.8833 3.3839 2.4237 2.4237 1.6573 1.0429 1.0429 1.1958 1.1958 1.0613
1.0613 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.79785717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33935357
PAW double counting = 5713.23369131 -5651.77198843
entropy T*S EENTRO = 0.01917161
eigenvalues EBANDS = -563.04873540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40457810 eV
energy without entropy = -90.42374971 energy(sigma->0) = -90.41096864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1762558E-03 (-0.4244479E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0396758 magnetization
Broyden mixing:
rms(total) = 0.71102E-03 rms(broyden)= 0.71012E-03
rms(prec ) = 0.91887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.2787 3.9936 2.6298 2.2475 1.5759 1.0441 1.0441 1.1691 1.1691 1.1069
1.1069 0.9544 0.8565 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.83378317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34199291
PAW double counting = 5715.35725100 -5653.89628191
entropy T*S EENTRO = 0.01915104
eigenvalues EBANDS = -563.01487065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40475436 eV
energy without entropy = -90.42390540 energy(sigma->0) = -90.41113804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1786740E-04 (-0.4297953E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0397368 magnetization
Broyden mixing:
rms(total) = 0.52923E-03 rms(broyden)= 0.52915E-03
rms(prec ) = 0.66585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9194
7.4801 4.0386 2.5992 2.0216 2.0216 1.2641 1.2641 1.0673 1.0673 1.1511
1.1511 0.9770 0.9064 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.82231851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34122633
PAW double counting = 5714.94852673 -5653.48741115
entropy T*S EENTRO = 0.01916322
eigenvalues EBANDS = -563.02574526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40477223 eV
energy without entropy = -90.42393545 energy(sigma->0) = -90.41115997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4098167E-04 (-0.7313394E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0397689 magnetization
Broyden mixing:
rms(total) = 0.47571E-03 rms(broyden)= 0.47557E-03
rms(prec ) = 0.60975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.7017 4.3860 2.6425 2.6425 2.2209 1.5245 1.0486 1.0486 1.0657 1.0657
1.0901 1.0901 0.9470 0.9470 0.8912 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.81937700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34147921
PAW double counting = 5714.32956538 -5652.86862351
entropy T*S EENTRO = 0.01917480
eigenvalues EBANDS = -563.02881849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40481321 eV
energy without entropy = -90.42398801 energy(sigma->0) = -90.41120481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1628707E-04 (-0.3121949E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0398019 magnetization
Broyden mixing:
rms(total) = 0.24824E-03 rms(broyden)= 0.24818E-03
rms(prec ) = 0.31528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.7863 4.6817 2.7543 2.7543 2.1509 1.7025 1.1080 1.1080 1.0457 1.0457
1.1117 1.1117 0.9879 0.9879 0.8909 0.8909 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.80809276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34091735
PAW double counting = 5713.83111700 -5652.37004650
entropy T*S EENTRO = 0.01917064
eigenvalues EBANDS = -563.03968164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40482950 eV
energy without entropy = -90.42400014 energy(sigma->0) = -90.41121971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2823786E-05 (-0.4039561E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0398019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.98663522
-Hartree energ DENC = -2836.80244659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34055721
PAW double counting = 5713.78032899 -5652.31911074
entropy T*S EENTRO = 0.01916382
eigenvalues EBANDS = -563.04511142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40483232 eV
energy without entropy = -90.42399614 energy(sigma->0) = -90.41122026
--------------------------------------------------------------------------------------------------------
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 -79.6891 2 -79.6928 3 -79.6550 4 -79.6371 5 -93.1283
6 -93.0855 7 -92.9866 8 -92.8169 9 -39.6911 10 -39.6237
11 -39.6223 12 -39.6200 13 -39.5826 14 -39.6307 15 -39.7315
16 -39.7672 17 -39.8021 18 -43.9500
E-fermi : -5.7880 XC(G=0): -2.6636 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1977 2.00000
2 -23.9992 2.00000
3 -23.6710 2.00000
4 -23.3478 2.00000
5 -14.0694 2.00000
6 -13.3787 2.00000
7 -12.6191 2.00000
8 -11.5916 2.00000
9 -10.5536 2.00000
10 -9.7639 2.00000
11 -9.4488 2.00000
12 -9.3108 2.00000
13 -8.9929 2.00000
14 -8.6065 2.00000
15 -8.4801 2.00000
16 -8.1864 2.00000
17 -7.9019 2.00000
18 -7.6458 2.00000
19 -7.1156 2.00000
20 -6.8454 2.00000
21 -6.7040 2.00000
22 -6.5325 2.00000
23 -6.4538 2.00003
24 -6.1495 2.02830
25 -5.9438 1.96884
26 -0.0438 0.00000
27 0.0814 0.00000
28 0.5351 0.00000
29 0.6063 0.00000
30 0.7042 0.00000
31 1.1210 0.00000
32 1.4048 0.00000
33 1.5239 0.00000
34 1.5601 0.00000
35 1.7193 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -23.9997 2.00000
3 -23.6715 2.00000
4 -23.3484 2.00000
5 -14.0696 2.00000
6 -13.3790 2.00000
7 -12.6196 2.00000
8 -11.5919 2.00000
9 -10.5531 2.00000
10 -9.7639 2.00000
11 -9.4515 2.00000
12 -9.3111 2.00000
13 -8.9927 2.00000
14 -8.6071 2.00000
15 -8.4799 2.00000
16 -8.1860 2.00000
17 -7.9027 2.00000
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19 -7.1185 2.00000
20 -6.8466 2.00000
21 -6.7050 2.00000
22 -6.5328 2.00000
23 -6.4565 2.00002
24 -6.1435 2.03064
25 -5.9498 1.98447
26 0.0394 0.00000
27 0.1128 0.00000
28 0.5334 0.00000
29 0.6509 0.00000
30 0.7518 0.00000
31 0.8897 0.00000
32 1.2692 0.00000
33 1.4452 0.00000
34 1.6675 0.00000
35 1.7298 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -23.9996 2.00000
3 -23.6716 2.00000
4 -23.3484 2.00000
5 -14.0691 2.00000
6 -13.3787 2.00000
7 -12.6211 2.00000
8 -11.5922 2.00000
9 -10.5508 2.00000
10 -9.7642 2.00000
11 -9.4496 2.00000
12 -9.3138 2.00000
13 -8.9928 2.00000
14 -8.6061 2.00000
15 -8.4822 2.00000
16 -8.1884 2.00000
17 -7.9043 2.00000
18 -7.6448 2.00000
19 -7.1156 2.00000
20 -6.8457 2.00000
21 -6.7039 2.00000
22 -6.5377 2.00000
23 -6.4520 2.00003
24 -6.1500 2.02811
25 -5.9397 1.95709
26 -0.0247 0.00000
27 0.1064 0.00000
28 0.5097 0.00000
29 0.6201 0.00000
30 0.9027 0.00000
31 0.9995 0.00000
32 1.0716 0.00000
33 1.4863 0.00000
34 1.6061 0.00000
35 1.6616 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -23.9997 2.00000
3 -23.6714 2.00000
4 -23.3483 2.00000
5 -14.0697 2.00000
6 -13.3788 2.00000
7 -12.6196 2.00000
8 -11.5922 2.00000
9 -10.5534 2.00000
10 -9.7646 2.00000
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12 -9.3118 2.00000
13 -8.9926 2.00000
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19 -7.1178 2.00000
20 -6.8435 2.00000
21 -6.7045 2.00000
22 -6.5329 2.00000
23 -6.4561 2.00002
24 -6.1503 2.02799
25 -5.9448 1.97155
26 0.0303 0.00000
27 0.1196 0.00000
28 0.5068 0.00000
29 0.6224 0.00000
30 0.7336 0.00000
31 1.0173 0.00000
32 1.1983 0.00000
33 1.4682 0.00000
34 1.6037 0.00000
35 1.6562 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1982 2.00000
2 -23.9996 2.00000
3 -23.6715 2.00000
4 -23.3483 2.00000
5 -14.0691 2.00000
6 -13.3787 2.00000
7 -12.6211 2.00000
8 -11.5920 2.00000
9 -10.5501 2.00000
10 -9.7637 2.00000
11 -9.4517 2.00000
12 -9.3135 2.00000
13 -8.9921 2.00000
14 -8.6061 2.00000
15 -8.4819 2.00000
16 -8.1877 2.00000
17 -7.9047 2.00000
18 -7.6444 2.00000
19 -7.1176 2.00000
20 -6.8462 2.00000
21 -6.7038 2.00000
22 -6.5372 2.00000
23 -6.4539 2.00003
24 -6.1432 2.03076
25 -5.9447 1.97143
26 0.0381 0.00000
27 0.1268 0.00000
28 0.5605 0.00000
29 0.6844 0.00000
30 0.8117 0.00000
31 0.9944 0.00000
32 1.1671 0.00000
33 1.3017 0.00000
34 1.4961 0.00000
35 1.6437 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -23.9996 2.00000
3 -23.6714 2.00000
4 -23.3484 2.00000
5 -14.0692 2.00000
6 -13.3785 2.00000
7 -12.6212 2.00000
8 -11.5923 2.00000
9 -10.5503 2.00000
10 -9.7645 2.00000
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13 -8.9919 2.00000
14 -8.6056 2.00000
15 -8.4822 2.00000
16 -8.1887 2.00000
17 -7.9048 2.00000
18 -7.6446 2.00000
19 -7.1169 2.00000
20 -6.8432 2.00000
21 -6.7033 2.00000
22 -6.5375 2.00000
23 -6.4539 2.00003
24 -6.1503 2.02800
25 -5.9397 1.95713
26 0.0162 0.00000
27 0.1468 0.00000
28 0.5281 0.00000
29 0.6579 0.00000
30 0.8174 0.00000
31 1.0291 0.00000
32 1.1445 0.00000
33 1.3045 0.00000
34 1.5232 0.00000
35 1.6614 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -23.9996 2.00000
3 -23.6714 2.00000
4 -23.3485 2.00000
5 -14.0696 2.00000
6 -13.3788 2.00000
7 -12.6197 2.00000
8 -11.5920 2.00000
9 -10.5528 2.00000
10 -9.7642 2.00000
11 -9.4517 2.00000
12 -9.3115 2.00000
13 -8.9919 2.00000
14 -8.6062 2.00000
15 -8.4799 2.00000
16 -8.1865 2.00000
17 -7.9031 2.00000
18 -7.6466 2.00000
19 -7.1198 2.00000
20 -6.8442 2.00000
21 -6.7046 2.00000
22 -6.5330 2.00000
23 -6.4579 2.00002
24 -6.1436 2.03062
25 -5.9496 1.98400
26 0.0654 0.00000
27 0.1672 0.00000
28 0.5766 0.00000
29 0.6482 0.00000
30 0.7898 0.00000
31 0.9709 0.00000
32 1.2301 0.00000
33 1.3161 0.00000
34 1.4443 0.00000
35 1.6664 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1978 2.00000
2 -23.9993 2.00000
3 -23.6711 2.00000
4 -23.3480 2.00000
5 -14.0690 2.00000
6 -13.3784 2.00000
7 -12.6210 2.00000
8 -11.5918 2.00000
9 -10.5493 2.00000
10 -9.7638 2.00000
11 -9.4517 2.00000
12 -9.3136 2.00000
13 -8.9909 2.00000
14 -8.6050 2.00000
15 -8.4814 2.00000
16 -8.1876 2.00000
17 -7.9047 2.00000
18 -7.6439 2.00000
19 -7.1184 2.00000
20 -6.8433 2.00000
21 -6.7026 2.00000
22 -6.5371 2.00000
23 -6.4551 2.00003
24 -6.1427 2.03098
25 -5.9442 1.96987
26 0.0787 0.00000
27 0.1614 0.00000
28 0.5452 0.00000
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30 0.9097 0.00000
31 1.0955 0.00000
32 1.1515 0.00000
33 1.2974 0.00000
34 1.4128 0.00000
35 1.5860 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 -0.041 -0.016 0.006 0.052 0.020 -0.007
-16.762 20.568 0.053 0.021 -0.007 -0.066 -0.026 0.009
-0.041 0.053 -10.252 0.021 -0.043 12.664 -0.028 0.057
-0.016 0.021 0.021 -10.259 0.066 -0.028 12.674 -0.089
0.006 -0.007 -0.043 0.066 -10.334 0.057 -0.089 12.774
0.052 -0.066 12.664 -0.028 0.057 -15.564 0.037 -0.077
0.020 -0.026 -0.028 12.674 -0.089 0.037 -15.576 0.119
-0.007 0.009 0.057 -0.089 12.774 -0.077 0.119 -15.711
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.143 0.054 -0.019 0.058 0.022 -0.008
0.574 0.139 0.134 0.053 -0.019 0.026 0.010 -0.004
0.143 0.134 2.278 -0.042 0.085 0.285 -0.028 0.058
0.054 0.053 -0.042 2.301 -0.132 -0.028 0.296 -0.091
-0.019 -0.019 0.085 -0.132 2.442 0.058 -0.091 0.398
0.058 0.026 0.285 -0.028 0.058 0.040 -0.008 0.017
0.022 0.010 -0.028 0.296 -0.091 -0.008 0.044 -0.026
-0.008 -0.004 0.058 -0.091 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -32.49396 961.69663 -62.21813 -17.59446 -126.02154 -593.92757
Hartree 722.40528 1379.35463 735.06340 -45.03510 -75.28218 -430.27555
E(xc) -204.19294 -203.41066 -204.35084 0.16838 -0.10952 -0.28013
Local -1271.35249 -2891.27678 -1267.10326 74.66829 196.41065 1012.99342
n-local 17.01309 16.87559 15.80740 0.41640 -0.38623 -0.37654
augment 7.30345 6.25281 8.15940 -0.79044 0.24947 0.39036
Kinetic 750.51134 719.87600 764.00135 -12.10490 5.10019 11.43309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2731827 -3.0987291 -3.1076284 -0.2718270 -0.0391561 -0.0429262
in kB -5.2442192 -4.9647135 -4.9789718 -0.4355151 -0.0627350 -0.0687754
external PRESSURE = -5.0626348 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.175E+03 0.522E+02 0.444E+02 -.191E+03 -.588E+02 -.239E+01 0.169E+02 0.673E+01 -.715E-04 -.187E-03 0.469E-03
-.200E+02 -.403E+02 0.129E+03 0.497E+01 0.358E+02 -.140E+03 0.151E+02 0.455E+01 0.107E+02 0.937E-03 0.287E-03 0.455E-03
0.164E+02 0.618E+02 -.155E+03 -.479E+01 -.655E+02 0.169E+03 -.116E+02 0.356E+01 -.140E+02 -.947E-04 -.386E-03 0.188E-03
0.105E+03 -.142E+03 0.504E+02 -.132E+03 0.136E+03 -.751E+02 0.274E+02 0.542E+01 0.248E+02 -.446E-03 0.467E-03 0.199E-03
0.102E+03 0.140E+03 -.510E+01 -.105E+03 -.143E+03 0.468E+01 0.283E+01 0.239E+01 0.321E+00 -.446E-03 -.197E-03 0.521E-03
-.159E+03 0.601E+02 0.304E+02 0.163E+03 -.607E+02 -.304E+02 -.391E+01 0.546E+00 0.582E-01 0.979E-03 -.116E-02 0.547E-03
0.867E+02 -.457E+02 -.141E+03 -.884E+02 0.474E+02 0.144E+03 0.168E+01 -.168E+01 -.266E+01 -.104E-03 0.252E-03 -.109E-03
-.444E+02 -.143E+03 0.474E+02 0.445E+02 0.146E+03 -.477E+02 -.103E+00 -.327E+01 0.283E+00 0.176E-03 0.175E-02 0.251E-04
0.667E+01 0.441E+02 -.242E+02 -.654E+01 -.468E+02 0.259E+02 -.132E+00 0.272E+01 -.164E+01 -.494E-04 -.447E-04 0.383E-04
0.442E+02 0.156E+02 0.270E+02 -.466E+02 -.156E+02 -.289E+02 0.247E+01 -.764E-01 0.195E+01 -.214E-04 -.371E-04 0.963E-04
-.314E+02 0.268E+02 0.354E+02 0.327E+02 -.285E+02 -.379E+02 -.140E+01 0.161E+01 0.240E+01 0.603E-04 -.973E-04 -.793E-06
-.442E+02 -.203E+00 -.277E+02 0.462E+02 0.796E+00 0.300E+02 -.206E+01 -.606E+00 -.229E+01 0.602E-04 -.403E-04 0.586E-04
0.487E+02 -.192E-01 -.188E+02 -.518E+02 -.374E+00 0.191E+02 0.316E+01 0.364E+00 -.387E+00 -.418E-05 0.692E-05 0.180E-04
-.102E+02 -.183E+02 -.456E+02 0.116E+02 0.193E+02 0.482E+02 -.146E+01 -.983E+00 -.261E+01 -.215E-04 0.358E-04 0.840E-05
0.253E+02 -.284E+02 0.224E+02 -.280E+02 0.297E+02 -.232E+02 0.280E+01 -.121E+01 0.788E+00 0.457E-04 0.104E-03 0.275E-04
-.293E+02 -.208E+02 0.287E+02 0.315E+02 0.216E+02 -.308E+02 -.218E+01 -.795E+00 0.207E+01 -.191E-04 0.936E-04 0.341E-05
-.220E+02 -.286E+02 -.244E+02 0.229E+02 0.296E+02 0.271E+02 -.847E+00 -.112E+01 -.266E+01 -.292E-04 0.859E-04 -.381E-06
-.552E+02 -.791E+02 -.487E+01 0.611E+02 0.846E+02 0.489E+01 -.595E+01 -.569E+01 0.281E-01 -.235E-03 -.121E-03 0.336E-04
-----------------------------------------------------------------------------------------------
-.233E+02 -.226E+02 -.239E+02 0.213E-13 0.995E-13 0.258E-13 0.233E+02 0.227E+02 0.239E+02 0.717E-03 0.813E-03 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64935 2.47965 4.87604 -0.051286 0.036158 0.069432
5.29603 4.82835 3.71495 0.026327 0.050765 -0.022391
3.21227 3.64764 6.85958 0.028355 -0.075279 -0.063901
2.69504 6.20074 6.00413 0.061722 0.112943 0.022230
3.28657 2.39876 5.79424 0.030889 0.051599 -0.099833
5.87013 3.41037 4.30291 0.085063 -0.035233 0.005423
2.53556 5.10133 7.23133 0.027930 0.085247 0.007115
5.47477 6.46431 3.65740 -0.072635 0.062421 0.035786
3.34727 1.12593 6.56086 -0.000884 0.024245 0.015769
2.11000 2.43571 4.87763 0.006711 -0.006157 0.043210
6.51485 2.66495 3.19496 -0.007623 -0.056422 -0.036756
6.84281 3.70320 5.39383 -0.013486 -0.013400 0.053323
1.07250 4.92208 7.41220 -0.002239 -0.030721 0.007275
3.22676 5.57675 8.46261 -0.028881 0.015269 -0.006444
4.15876 7.05139 3.28307 0.020131 0.032786 -0.046534
6.52113 6.84240 2.66241 -0.021309 -0.015106 0.002097
5.87635 7.01240 4.99712 -0.018345 -0.073003 -0.028087
3.41071 6.85921 6.02531 -0.070439 -0.166112 0.042286
-----------------------------------------------------------------------------------
total drift: 0.015960 0.016675 0.021761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4048323189 eV
energy without entropy= -90.4239961367 energy(sigma->0) = -90.41122026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.244 2.946 0.010 4.200
5 0.671 0.954 0.305 1.929
6 0.671 0.961 0.311 1.943
7 0.674 0.960 0.299 1.933
8 0.686 0.978 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.289
User time (sec): 159.421
System time (sec): 0.868
Elapsed time (sec): 160.471
Maximum memory used (kb): 894248.
Average memory used (kb): N/A
Minor page faults: 143062
Major page faults: 0
Voluntary context switches: 2799