./iterations/neb0_image02_iter154_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 03:40:15
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 0.249 0.488- 6 1.64 5 1.64
2 0.529 0.483 0.371- 6 1.64 8 1.65
3 0.321 0.364 0.687- 5 1.64 7 1.65
4 0.269 0.620 0.600- 18 0.96 7 1.66
5 0.329 0.240 0.580- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.341 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.510 0.724- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.548 0.647 0.365- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.112 0.656- 5 1.49
10 0.211 0.243 0.489- 5 1.49
11 0.651 0.267 0.319- 6 1.48
12 0.684 0.371 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.322 0.558 0.847- 7 1.49
15 0.417 0.706 0.327- 8 1.49
16 0.653 0.684 0.266- 8 1.49
17 0.588 0.702 0.499- 8 1.50
18 0.341 0.684 0.602- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464620350 0.248817720 0.488048730
0.529349190 0.483238670 0.371275910
0.320587250 0.364042040 0.686671220
0.269349260 0.620090860 0.600371000
0.328714370 0.239908610 0.579809460
0.586852260 0.341453630 0.430223720
0.253236080 0.509653830 0.723619820
0.548184110 0.646573620 0.365220120
0.335092340 0.112399170 0.656086280
0.211064330 0.243471380 0.488545820
0.650884150 0.266724960 0.319469680
0.684149960 0.370882910 0.538957730
0.107001940 0.491951140 0.741300880
0.321928750 0.557705120 0.846875700
0.416916090 0.706110660 0.326912250
0.653413650 0.683775070 0.266174720
0.587980700 0.701520200 0.499132080
0.340761310 0.684198330 0.602363020
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)
0.46462035 0.24881772 0.48804873
0.52934919 0.48323867 0.37127591
0.32058725 0.36404204 0.68667122
0.26934926 0.62009086 0.60037100
0.32871437 0.23990861 0.57980946
0.58685226 0.34145363 0.43022372
0.25323608 0.50965383 0.72361982
0.54818411 0.64657362 0.36522012
0.33509234 0.11239917 0.65608628
0.21106433 0.24347138 0.48854582
0.65088415 0.26672496 0.31946968
0.68414996 0.37088291 0.53895773
0.10700194 0.49195114 0.74130088
0.32192875 0.55770512 0.84687570
0.41691609 0.70611066 0.32691225
0.65341365 0.68377507 0.26617472
0.58798070 0.70152020 0.49913208
0.34076131 0.68419833 0.60236302
position of ions in cartesian coordinates (Angst):
4.64620350 2.48817720 4.88048730
5.29349190 4.83238670 3.71275910
3.20587250 3.64042040 6.86671220
2.69349260 6.20090860 6.00371000
3.28714370 2.39908610 5.79809460
5.86852260 3.41453630 4.30223720
2.53236080 5.09653830 7.23619820
5.48184110 6.46573620 3.65220120
3.35092340 1.12399170 6.56086280
2.11064330 2.43471380 4.88545820
6.50884150 2.66724960 3.19469680
6.84149960 3.70882910 5.38957730
1.07001940 4.91951140 7.41300880
3.21928750 5.57705120 8.46875700
4.16916090 7.06110660 3.26912250
6.53413650 6.83775070 2.66174720
5.87980700 7.01520200 4.99132080
3.40761310 6.84198330 6.02363020
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640525E+03 (-0.1433084E+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 = 866.92291241
-Hartree energ DENC = -2661.18837875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85204378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477022
eigenvalues EBANDS = -274.26365203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.05251364 eV
energy without entropy = 364.04774341 energy(sigma->0) = 364.05092356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3613274E+03 (-0.3483764E+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 = 866.92291241
-Hartree energ DENC = -2661.18837875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85204378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00978816
eigenvalues EBANDS = -635.59608215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.72510146 eV
energy without entropy = 2.71531330 energy(sigma->0) = 2.72183874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9826585E+02 (-0.9792950E+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 = 866.92291241
-Hartree energ DENC = -2661.18837875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85204378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02115224
eigenvalues EBANDS = -733.87330049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54075281 eV
energy without entropy = -95.56190505 energy(sigma->0) = -95.54780355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4676492E+01 (-0.4664672E+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 = 866.92291241
-Hartree energ DENC = -2661.18837875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85204378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02713540
eigenvalues EBANDS = -738.55577590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21724506 eV
energy without entropy = -100.24438045 energy(sigma->0) = -100.22629019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9272998E-01 (-0.9269677E-01)
number of electron 50.0000155 magnetization
augmentation part 2.6731054 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2661.18837875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85204378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671064
eigenvalues EBANDS = -738.64808113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30997504 eV
energy without entropy = -100.33668568 energy(sigma->0) = -100.31887859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8636798E+01 (-0.3096758E+01)
number of electron 50.0000131 magnetization
augmentation part 2.1102320 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2764.23979143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62380940
PAW double counting = 3102.53436586 -3040.94890228
entropy T*S EENTRO = 0.02261254
eigenvalues EBANDS = -632.22333516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67317747 eV
energy without entropy = -91.69579001 energy(sigma->0) = -91.68071498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8145330E+00 (-0.1848072E+00)
number of electron 50.0000128 magnetization
augmentation part 2.0218905 magnetization
Broyden mixing:
rms(total) = 0.48411E+00 rms(broyden)= 0.48404E+00
rms(prec ) = 0.59060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1460 1.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2790.47393723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71799950
PAW double counting = 4728.37516917 -4666.89976894
entropy T*S EENTRO = 0.02096694
eigenvalues EBANDS = -607.15713754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85864450 eV
energy without entropy = -90.87961143 energy(sigma->0) = -90.86563348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807551E+00 (-0.5559686E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0458581 magnetization
Broyden mixing:
rms(total) = 0.16938E+00 rms(broyden)= 0.16936E+00
rms(prec ) = 0.23058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2028 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2805.24344301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94280760
PAW double counting = 5432.54519727 -5371.06997723
entropy T*S EENTRO = 0.01990194
eigenvalues EBANDS = -593.23043953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47788935 eV
energy without entropy = -90.49779129 energy(sigma->0) = -90.48452333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8719207E-01 (-0.1376394E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0490997 magnetization
Broyden mixing:
rms(total) = 0.43034E-01 rms(broyden)= 0.43011E-01
rms(prec ) = 0.85687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.3834 1.1065 1.1065 1.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2821.38525455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98519478
PAW double counting = 5744.01923925 -5682.60145526
entropy T*S EENTRO = 0.01941059
eigenvalues EBANDS = -577.98589569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39069728 eV
energy without entropy = -90.41010787 energy(sigma->0) = -90.39716748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5707847E-02 (-0.4919090E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0379709 magnetization
Broyden mixing:
rms(total) = 0.32783E-01 rms(broyden)= 0.32769E-01
rms(prec ) = 0.54848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
2.2702 2.2702 0.9164 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2830.29736004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36106729
PAW double counting = 5781.00545734 -5719.60250264
entropy T*S EENTRO = 0.01897555
eigenvalues EBANDS = -569.42869054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38498944 eV
energy without entropy = -90.40396499 energy(sigma->0) = -90.39131462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3520003E-02 (-0.7478139E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0405546 magnetization
Broyden mixing:
rms(total) = 0.13633E-01 rms(broyden)= 0.13632E-01
rms(prec ) = 0.32477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
2.6791 1.9209 1.0382 1.1795 1.2361 1.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2831.02477262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29769587
PAW double counting = 5726.98369525 -5665.54676471
entropy T*S EENTRO = 0.01894535
eigenvalues EBANDS = -568.67537219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38850944 eV
energy without entropy = -90.40745479 energy(sigma->0) = -90.39482455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3277143E-02 (-0.7465877E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0449283 magnetization
Broyden mixing:
rms(total) = 0.13559E-01 rms(broyden)= 0.13548E-01
rms(prec ) = 0.23947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
2.6277 2.6277 0.9604 1.1360 1.1360 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2833.49658939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37147939
PAW double counting = 5726.54493899 -5665.09482263
entropy T*S EENTRO = 0.01875948
eigenvalues EBANDS = -566.29361603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39178658 eV
energy without entropy = -90.41054606 energy(sigma->0) = -90.39803974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.2536087E-02 (-0.1854939E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0434223 magnetization
Broyden mixing:
rms(total) = 0.82451E-02 rms(broyden)= 0.82435E-02
rms(prec ) = 0.15411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
3.3026 2.5578 2.0572 0.9279 1.0882 1.0882 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2834.37307765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35780561
PAW double counting = 5707.21479337 -5645.76218092
entropy T*S EENTRO = 0.01870546
eigenvalues EBANDS = -565.40843216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39432267 eV
energy without entropy = -90.41302813 energy(sigma->0) = -90.40055782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3133429E-02 (-0.1414794E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0419571 magnetization
Broyden mixing:
rms(total) = 0.66014E-02 rms(broyden)= 0.65984E-02
rms(prec ) = 0.10016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.3235 2.4202 2.4202 1.1397 1.1397 1.0584 0.8917 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2835.89754863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39798763
PAW double counting = 5718.39719308 -5656.94539255
entropy T*S EENTRO = 0.01858219
eigenvalues EBANDS = -563.92634142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39745610 eV
energy without entropy = -90.41603829 energy(sigma->0) = -90.40365016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1997803E-02 (-0.3751389E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0409304 magnetization
Broyden mixing:
rms(total) = 0.50917E-02 rms(broyden)= 0.50906E-02
rms(prec ) = 0.73669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7737
5.1281 2.6861 2.3433 1.0572 1.0572 1.4297 1.0715 1.0715 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.43129649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41260127
PAW double counting = 5722.83710781 -5661.38790565
entropy T*S EENTRO = 0.01854676
eigenvalues EBANDS = -563.40657122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945390 eV
energy without entropy = -90.41800066 energy(sigma->0) = -90.40563615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1492840E-02 (-0.9553658E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0431741 magnetization
Broyden mixing:
rms(total) = 0.38042E-02 rms(broyden)= 0.37990E-02
rms(prec ) = 0.52594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
5.8994 2.8649 2.6295 1.7796 1.0168 1.0168 1.1352 1.1352 1.1039 0.9448
0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.31224928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39416772
PAW double counting = 5715.81985781 -5654.36545708
entropy T*S EENTRO = 0.01856612
eigenvalues EBANDS = -563.51389564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40094674 eV
energy without entropy = -90.41951286 energy(sigma->0) = -90.40713545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7862288E-03 (-0.1615682E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0429735 magnetization
Broyden mixing:
rms(total) = 0.25065E-02 rms(broyden)= 0.25063E-02
rms(prec ) = 0.31410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
6.3734 3.0327 2.4309 2.1785 1.0279 1.0279 1.1488 1.1488 1.0379 0.9239
0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.40666324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39580995
PAW double counting = 5718.64295115 -5657.18967482
entropy T*S EENTRO = 0.01856616
eigenvalues EBANDS = -563.42078578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173297 eV
energy without entropy = -90.42029913 energy(sigma->0) = -90.40792169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2716182E-03 (-0.7278826E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0428200 magnetization
Broyden mixing:
rms(total) = 0.10943E-02 rms(broyden)= 0.10935E-02
rms(prec ) = 0.14676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
6.9011 3.4042 2.4334 2.4334 1.6886 1.0444 1.0444 1.1875 1.1875 1.0556
1.0556 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.35025404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39202043
PAW double counting = 5718.82065908 -5657.36689138
entropy T*S EENTRO = 0.01854937
eigenvalues EBANDS = -563.47415166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40200459 eV
energy without entropy = -90.42055396 energy(sigma->0) = -90.40818771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1780500E-03 (-0.5037310E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0422814 magnetization
Broyden mixing:
rms(total) = 0.75810E-03 rms(broyden)= 0.75701E-03
rms(prec ) = 0.97224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
7.3138 4.0184 2.6398 2.2307 1.6130 1.0442 1.0442 1.1669 1.1669 1.1054
1.1054 0.9515 0.8858 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.39202518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39497238
PAW double counting = 5721.17987512 -5659.72694738
entropy T*S EENTRO = 0.01853415
eigenvalues EBANDS = -563.43465533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40218264 eV
energy without entropy = -90.42071678 energy(sigma->0) = -90.40836069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1987038E-04 (-0.4691519E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0423214 magnetization
Broyden mixing:
rms(total) = 0.64209E-03 rms(broyden)= 0.64200E-03
rms(prec ) = 0.80066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.5151 4.0123 2.6083 1.9625 1.9625 1.3604 1.3604 1.0628 1.0628 1.1796
1.1796 1.0113 0.8977 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.38014850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39422999
PAW double counting = 5720.72758159 -5659.27453456
entropy T*S EENTRO = 0.01854454
eigenvalues EBANDS = -563.44593918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40220251 eV
energy without entropy = -90.42074705 energy(sigma->0) = -90.40838402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.4182965E-04 (-0.7927096E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0424025 magnetization
Broyden mixing:
rms(total) = 0.43633E-03 rms(broyden)= 0.43616E-03
rms(prec ) = 0.56419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.7104 4.4154 2.7026 2.7026 2.1931 1.5449 1.0515 1.0515 1.0768 1.0768
1.0986 1.0986 0.9269 0.9269 0.8981 0.8381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.37040912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39405990
PAW double counting = 5719.67189840 -5658.21887452
entropy T*S EENTRO = 0.01855689
eigenvalues EBANDS = -563.45553950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40224434 eV
energy without entropy = -90.42080122 energy(sigma->0) = -90.40842997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1428737E-04 (-0.4515368E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0424624 magnetization
Broyden mixing:
rms(total) = 0.21733E-03 rms(broyden)= 0.21715E-03
rms(prec ) = 0.26937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.7397 4.6982 2.8241 2.6560 2.1207 1.6373 1.0957 1.0957 1.0451 1.0451
1.1185 1.1185 0.9686 0.9686 0.8960 0.8960 0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.35990173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39355030
PAW double counting = 5719.32198409 -5657.86883879
entropy T*S EENTRO = 0.01855031
eigenvalues EBANDS = -563.46566642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40225863 eV
energy without entropy = -90.42080894 energy(sigma->0) = -90.40844206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1664841E-05 (-0.2030810E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0424624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.92291241
-Hartree energ DENC = -2836.35860989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39344570
PAW double counting = 5719.45942682 -5658.00622274
entropy T*S EENTRO = 0.01854497
eigenvalues EBANDS = -563.46690875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40226029 eV
energy without entropy = -90.42080526 energy(sigma->0) = -90.40844195
--------------------------------------------------------------------------------------------------------
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 -79.6948 2 -79.6950 3 -79.6733 4 -79.6281 5 -93.1110
6 -93.0923 7 -93.0129 8 -92.8104 9 -39.6722 10 -39.6175
11 -39.6377 12 -39.6381 13 -39.6076 14 -39.6556 15 -39.7119
16 -39.7626 17 -39.7989 18 -44.0951
E-fermi : -5.7918 XC(G=0): -2.6632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0194 2.00000
3 -23.6923 2.00000
4 -23.3647 2.00000
5 -14.0830 2.00000
6 -13.3917 2.00000
7 -12.6259 2.00000
8 -11.6078 2.00000
9 -10.5567 2.00000
10 -9.7684 2.00000
11 -9.4584 2.00000
12 -9.3196 2.00000
13 -9.0011 2.00000
14 -8.6169 2.00000
15 -8.4808 2.00000
16 -8.1864 2.00000
17 -7.9061 2.00000
18 -7.6539 2.00000
19 -7.1222 2.00000
20 -6.8462 2.00000
21 -6.6973 2.00000
22 -6.5345 2.00000
23 -6.4565 2.00003
24 -6.1613 2.02537
25 -5.9488 1.97219
26 -0.0350 0.00000
27 0.0890 0.00000
28 0.5459 0.00000
29 0.6054 0.00000
30 0.7070 0.00000
31 1.1251 0.00000
32 1.4067 0.00000
33 1.5260 0.00000
34 1.5584 0.00000
35 1.7195 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2214 2.00000
2 -24.0200 2.00000
3 -23.6927 2.00000
4 -23.3652 2.00000
5 -14.0832 2.00000
6 -13.3921 2.00000
7 -12.6264 2.00000
8 -11.6081 2.00000
9 -10.5562 2.00000
10 -9.7683 2.00000
11 -9.4610 2.00000
12 -9.3199 2.00000
13 -9.0008 2.00000
14 -8.6175 2.00000
15 -8.4808 2.00000
16 -8.1861 2.00000
17 -7.9069 2.00000
18 -7.6545 2.00000
19 -7.1251 2.00000
20 -6.8474 2.00000
21 -6.6983 2.00000
22 -6.5347 2.00000
23 -6.4592 2.00003
24 -6.1554 2.02752
25 -5.9547 1.98721
26 0.0437 0.00000
27 0.1320 0.00000
28 0.5354 0.00000
29 0.6491 0.00000
30 0.7541 0.00000
31 0.8927 0.00000
32 1.2721 0.00000
33 1.4451 0.00000
34 1.6682 0.00000
35 1.7273 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2214 2.00000
2 -24.0199 2.00000
3 -23.6928 2.00000
4 -23.3652 2.00000
5 -14.0827 2.00000
6 -13.3918 2.00000
7 -12.6278 2.00000
8 -11.6084 2.00000
9 -10.5539 2.00000
10 -9.7687 2.00000
11 -9.4592 2.00000
12 -9.3225 2.00000
13 -9.0010 2.00000
14 -8.6165 2.00000
15 -8.4829 2.00000
16 -8.1884 2.00000
17 -7.9085 2.00000
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19 -7.1221 2.00000
20 -6.8466 2.00000
21 -6.6975 2.00000
22 -6.5397 2.00000
23 -6.4548 2.00003
24 -6.1618 2.02519
25 -5.9446 1.96038
26 -0.0126 0.00000
27 0.1173 0.00000
28 0.5143 0.00000
29 0.6192 0.00000
30 0.8991 0.00000
31 1.0048 0.00000
32 1.0729 0.00000
33 1.4896 0.00000
34 1.6059 0.00000
35 1.6642 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.0200 2.00000
3 -23.6927 2.00000
4 -23.3652 2.00000
5 -14.0833 2.00000
6 -13.3919 2.00000
7 -12.6264 2.00000
8 -11.6085 2.00000
9 -10.5566 2.00000
10 -9.7690 2.00000
11 -9.4593 2.00000
12 -9.3206 2.00000
13 -9.0008 2.00000
14 -8.6168 2.00000
15 -8.4812 2.00000
16 -8.1873 2.00000
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19 -7.1243 2.00000
20 -6.8443 2.00000
21 -6.6979 2.00000
22 -6.5349 2.00000
23 -6.4589 2.00003
24 -6.1621 2.02509
25 -5.9498 1.97482
26 0.0329 0.00000
27 0.1383 0.00000
28 0.5106 0.00000
29 0.6224 0.00000
30 0.7345 0.00000
31 1.0242 0.00000
32 1.2004 0.00000
33 1.4638 0.00000
34 1.6024 0.00000
35 1.6588 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.0199 2.00000
3 -23.6928 2.00000
4 -23.3651 2.00000
5 -14.0827 2.00000
6 -13.3918 2.00000
7 -12.6278 2.00000
8 -11.6082 2.00000
9 -10.5532 2.00000
10 -9.7682 2.00000
11 -9.4613 2.00000
12 -9.3222 2.00000
13 -9.0002 2.00000
14 -8.6165 2.00000
15 -8.4826 2.00000
16 -8.1878 2.00000
17 -7.9089 2.00000
18 -7.6525 2.00000
19 -7.1242 2.00000
20 -6.8471 2.00000
21 -6.6973 2.00000
22 -6.5392 2.00000
23 -6.4567 2.00003
24 -6.1550 2.02764
25 -5.9495 1.97412
26 0.0523 0.00000
27 0.1399 0.00000
28 0.5616 0.00000
29 0.6834 0.00000
30 0.8103 0.00000
31 0.9932 0.00000
32 1.1671 0.00000
33 1.3071 0.00000
34 1.4998 0.00000
35 1.6430 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2214 2.00000
2 -24.0199 2.00000
3 -23.6926 2.00000
4 -23.3653 2.00000
5 -14.0828 2.00000
6 -13.3916 2.00000
7 -12.6279 2.00000
8 -11.6085 2.00000
9 -10.5535 2.00000
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11 -9.4595 2.00000
12 -9.3230 2.00000
13 -9.0001 2.00000
14 -8.6159 2.00000
15 -8.4829 2.00000
16 -8.1888 2.00000
17 -7.9091 2.00000
18 -7.6526 2.00000
19 -7.1233 2.00000
20 -6.8441 2.00000
21 -6.6969 2.00000
22 -6.5395 2.00000
23 -6.4568 2.00003
24 -6.1620 2.02510
25 -5.9446 1.96040
26 0.0259 0.00000
27 0.1614 0.00000
28 0.5356 0.00000
29 0.6533 0.00000
30 0.8169 0.00000
31 1.0294 0.00000
32 1.1499 0.00000
33 1.3059 0.00000
34 1.5247 0.00000
35 1.6620 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.0199 2.00000
3 -23.6926 2.00000
4 -23.3653 2.00000
5 -14.0832 2.00000
6 -13.3919 2.00000
7 -12.6265 2.00000
8 -11.6083 2.00000
9 -10.5559 2.00000
10 -9.7686 2.00000
11 -9.4613 2.00000
12 -9.3202 2.00000
13 -9.0000 2.00000
14 -8.6166 2.00000
15 -8.4807 2.00000
16 -8.1866 2.00000
17 -7.9072 2.00000
18 -7.6547 2.00000
19 -7.1264 2.00000
20 -6.8450 2.00000
21 -6.6979 2.00000
22 -6.5350 2.00000
23 -6.4607 2.00002
24 -6.1554 2.02752
25 -5.9545 1.98674
26 0.0654 0.00000
27 0.1937 0.00000
28 0.5770 0.00000
29 0.6504 0.00000
30 0.7881 0.00000
31 0.9730 0.00000
32 1.2241 0.00000
33 1.3187 0.00000
34 1.4470 0.00000
35 1.6682 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2209 2.00000
2 -24.0196 2.00000
3 -23.6923 2.00000
4 -23.3649 2.00000
5 -14.0826 2.00000
6 -13.3915 2.00000
7 -12.6277 2.00000
8 -11.6080 2.00000
9 -10.5525 2.00000
10 -9.7683 2.00000
11 -9.4613 2.00000
12 -9.3223 2.00000
13 -8.9990 2.00000
14 -8.6154 2.00000
15 -8.4820 2.00000
16 -8.1877 2.00000
17 -7.9089 2.00000
18 -7.6519 2.00000
19 -7.1249 2.00000
20 -6.8442 2.00000
21 -6.6962 2.00000
22 -6.5391 2.00000
23 -6.4580 2.00003
24 -6.1544 2.02786
25 -5.9490 1.97263
26 0.0887 0.00000
27 0.1804 0.00000
28 0.5439 0.00000
29 0.6565 0.00000
30 0.9099 0.00000
31 1.0957 0.00000
32 1.1502 0.00000
33 1.2992 0.00000
34 1.4065 0.00000
35 1.5912 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
13.681 -16.763 -0.041 -0.016 0.006 0.051 0.021 -0.007
-16.763 20.570 0.052 0.021 -0.007 -0.065 -0.026 0.009
-0.041 0.052 -10.253 0.021 -0.043 12.665 -0.028 0.057
-0.016 0.021 0.021 -10.260 0.067 -0.028 12.675 -0.089
0.006 -0.007 -0.043 0.067 -10.335 0.057 -0.089 12.776
0.051 -0.065 12.665 -0.028 0.057 -15.564 0.038 -0.077
0.021 -0.026 -0.028 12.675 -0.089 0.038 -15.578 0.120
-0.007 0.009 0.057 -0.089 12.776 -0.077 0.120 -15.713
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.141 0.055 -0.020 0.057 0.022 -0.008
0.576 0.140 0.132 0.052 -0.019 0.026 0.010 -0.004
0.141 0.132 2.278 -0.042 0.085 0.285 -0.029 0.059
0.055 0.052 -0.042 2.304 -0.133 -0.029 0.297 -0.092
-0.020 -0.019 0.085 -0.133 2.444 0.059 -0.092 0.398
0.057 0.026 0.285 -0.029 0.059 0.040 -0.008 0.017
0.022 0.010 -0.029 0.297 -0.092 -0.008 0.045 -0.026
-0.008 -0.004 0.059 -0.092 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 -30.59582 956.64858 -59.13193 -15.05285 -127.39221 -595.01320
Hartree 722.72559 1376.24417 737.40041 -43.88362 -76.76483 -430.67041
E(xc) -204.24973 -203.47457 -204.40702 0.16904 -0.12066 -0.28119
Local -1272.94966 -2883.34476 -1272.60505 71.38299 199.27197 1014.35699
n-local 16.87989 16.72510 15.71673 0.35162 -0.23930 -0.37740
augment 7.29149 6.28075 8.17217 -0.79794 0.24949 0.39415
Kinetic 750.55549 720.53771 764.18431 -12.10655 5.24644 11.55226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8096875 -2.8499666 -3.1373297 0.0626904 0.2509065 -0.0388007
in kB -4.5016176 -4.5661519 -5.0265585 0.1004412 0.4019967 -0.0621655
external PRESSURE = -4.6981093 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.174E+03 0.522E+02 0.449E+02 -.190E+03 -.588E+02 -.238E+01 0.167E+02 0.670E+01 -.516E-04 -.100E-03 0.426E-03
-.191E+02 -.401E+02 0.129E+03 0.386E+01 0.355E+02 -.140E+03 0.153E+02 0.459E+01 0.107E+02 0.534E-03 0.282E-03 0.162E-03
0.172E+02 0.617E+02 -.156E+03 -.578E+01 -.654E+02 0.170E+03 -.114E+02 0.373E+01 -.141E+02 -.304E-04 -.388E-03 0.187E-03
0.106E+03 -.140E+03 0.499E+02 -.134E+03 0.134E+03 -.744E+02 0.280E+02 0.543E+01 0.246E+02 -.376E-03 0.567E-03 0.113E-03
0.102E+03 0.141E+03 -.480E+01 -.105E+03 -.143E+03 0.436E+01 0.281E+01 0.228E+01 0.340E+00 -.355E-03 -.134E-03 0.506E-03
-.159E+03 0.603E+02 0.306E+02 0.163E+03 -.609E+02 -.306E+02 -.400E+01 0.538E+00 0.505E-01 0.684E-03 -.727E-03 0.336E-03
0.862E+02 -.465E+02 -.140E+03 -.880E+02 0.482E+02 0.143E+03 0.182E+01 -.148E+01 -.287E+01 -.605E-04 0.198E-03 -.149E-03
-.448E+02 -.143E+03 0.475E+02 0.449E+02 0.146E+03 -.477E+02 -.196E+00 -.319E+01 0.246E+00 0.789E-04 0.116E-02 0.169E-04
0.652E+01 0.442E+02 -.241E+02 -.638E+01 -.469E+02 0.257E+02 -.137E+00 0.273E+01 -.163E+01 -.500E-04 -.626E-04 0.456E-04
0.443E+02 0.157E+02 0.270E+02 -.468E+02 -.157E+02 -.290E+02 0.248E+01 -.736E-01 0.195E+01 -.339E-04 -.412E-04 0.854E-04
-.313E+02 0.269E+02 0.355E+02 0.327E+02 -.286E+02 -.379E+02 -.139E+01 0.162E+01 0.241E+01 0.547E-04 -.872E-04 -.161E-04
-.442E+02 -.244E+00 -.277E+02 0.463E+02 0.849E+00 0.300E+02 -.207E+01 -.613E+00 -.230E+01 0.616E-04 -.358E-04 0.595E-04
0.487E+02 -.913E-01 -.186E+02 -.519E+02 -.298E+00 0.190E+02 0.317E+01 0.361E+00 -.379E+00 -.214E-04 0.574E-05 0.215E-04
-.100E+02 -.183E+02 -.455E+02 0.115E+02 0.193E+02 0.481E+02 -.144E+01 -.996E+00 -.261E+01 -.135E-04 0.417E-04 0.227E-04
0.251E+02 -.285E+02 0.224E+02 -.278E+02 0.297E+02 -.232E+02 0.277E+01 -.122E+01 0.801E+00 0.407E-04 0.913E-04 0.268E-04
-.295E+02 -.207E+02 0.286E+02 0.317E+02 0.215E+02 -.307E+02 -.219E+01 -.784E+00 0.206E+01 -.185E-04 0.864E-04 -.737E-05
-.219E+02 -.286E+02 -.244E+02 0.228E+02 0.297E+02 0.271E+02 -.841E+00 -.112E+01 -.266E+01 -.357E-04 0.849E-04 0.791E-05
-.570E+02 -.794E+02 -.471E+01 0.637E+02 0.855E+02 0.473E+01 -.631E+01 -.588E+01 0.313E-01 -.256E-03 -.131E-03 0.250E-04
-----------------------------------------------------------------------------------------------
-.240E+02 -.226E+02 -.233E+02 -.142E-13 0.284E-13 0.249E-13 0.240E+02 0.226E+02 0.233E+02 0.152E-03 0.813E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64620 2.48818 4.88049 0.031217 0.047082 0.021184
5.29349 4.83239 3.71276 0.031732 -0.002229 -0.015023
3.20587 3.64042 6.86671 0.029153 0.044638 0.015015
2.69349 6.20091 6.00371 -0.435526 -0.478682 0.166671
3.28714 2.39909 5.79809 -0.011552 -0.044620 -0.099431
5.86852 3.41454 4.30224 0.027139 -0.028038 -0.003618
2.53236 5.09654 7.23620 0.051979 0.208064 -0.134870
5.48184 6.46574 3.65220 -0.110074 0.118560 0.012475
3.35092 1.12399 6.56086 0.003996 0.023942 0.014923
2.11064 2.43471 4.88546 -0.026698 -0.005099 0.011068
6.50884 2.66725 3.19470 0.001460 -0.068096 -0.050569
6.84150 3.70883 5.38958 0.010891 -0.007750 0.077303
1.07002 4.91951 7.41301 -0.024403 -0.028728 0.010120
3.21929 5.57705 8.46876 -0.025205 0.003877 -0.023731
4.16916 7.06111 3.26912 0.056188 0.013625 -0.033567
6.53414 6.83775 2.66175 -0.015243 -0.015764 -0.004539
5.87981 7.01520 4.99132 -0.015233 -0.068876 -0.013006
3.40761 6.84198 6.02363 0.420181 0.288096 0.049596
-----------------------------------------------------------------------------------
total drift: 0.019335 0.000483 0.024778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4022602904 eV
energy without entropy= -90.4208052637 energy(sigma->0) = -90.40844195
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.234 2.975 0.005 4.214
3 1.236 2.974 0.005 4.215
4 1.244 2.950 0.010 4.204
5 0.671 0.958 0.308 1.936
6 0.671 0.962 0.311 1.943
7 0.674 0.957 0.296 1.926
8 0.686 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 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 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.440
User time (sec): 159.048
System time (sec): 1.392
Elapsed time (sec): 160.766
Maximum memory used (kb): 891236.
Average memory used (kb): N/A
Minor page faults: 165205
Major page faults: 0
Voluntary context switches: 4832