./iterations/neb0_image06_iter1_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:29:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.487- 5 1.64 6 1.64
2 0.565 0.458 0.386- 8 1.62 6 1.64
3 0.328 0.366 0.668- 7 1.56 5 1.64
4 0.327 0.608 0.581- 7 1.55
5 0.333 0.230 0.577- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.604 0.309 0.440- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.282 0.513 0.694- 13 1.45 14 1.46 4 1.55 3 1.56
8 0.519 0.611 0.414- 16 1.35 17 1.41 2 1.62
9 0.334 0.114 0.668- 5 1.48
10 0.217 0.227 0.485- 5 1.48
11 0.664 0.234 0.328- 6 1.47
12 0.697 0.322 0.555- 6 1.48
13 0.137 0.515 0.693- 7 1.45
14 0.344 0.557 0.819- 7 1.46
15 0.345 0.821 0.377-
16 0.539 0.685 0.303- 8 1.35
17 0.589 0.673 0.520- 8 1.41
18 0.316 0.804 0.534-
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)
0.470223940 0.226153780 0.487379100
0.565370470 0.458151070 0.385742210
0.327623330 0.365828360 0.668383040
0.327333390 0.607553530 0.580660950
0.332909460 0.230073360 0.577104690
0.603884950 0.308651080 0.439916960
0.281856320 0.512616880 0.694278300
0.519379110 0.611157570 0.414202440
0.333585120 0.114151360 0.668387000
0.216968520 0.227414640 0.485199330
0.664337750 0.234262360 0.327855620
0.696678870 0.321558060 0.554682960
0.136788440 0.514858520 0.693415770
0.344257240 0.556511430 0.819223090
0.345158020 0.820693190 0.377235390
0.538747740 0.685483850 0.303162990
0.588912870 0.673307110 0.520170630
0.316070600 0.804091820 0.534057540
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)
0.47022394 0.22615378 0.48737910
0.56537047 0.45815107 0.38574221
0.32762333 0.36582836 0.66838304
0.32733339 0.60755353 0.58066095
0.33290946 0.23007336 0.57710469
0.60388495 0.30865108 0.43991696
0.28185632 0.51261688 0.69427830
0.51937911 0.61115757 0.41420244
0.33358512 0.11415136 0.66838700
0.21696852 0.22741464 0.48519933
0.66433775 0.23426236 0.32785562
0.69667887 0.32155806 0.55468296
0.13678844 0.51485852 0.69341577
0.34425724 0.55651143 0.81922309
0.34515802 0.82069319 0.37723539
0.53874774 0.68548385 0.30316299
0.58891287 0.67330711 0.52017063
0.31607060 0.80409182 0.53405754
position of ions in cartesian coordinates (Angst):
4.70223940 2.26153780 4.87379100
5.65370470 4.58151070 3.85742210
3.27623330 3.65828360 6.68383040
3.27333390 6.07553530 5.80660950
3.32909460 2.30073360 5.77104690
6.03884950 3.08651080 4.39916960
2.81856320 5.12616880 6.94278300
5.19379110 6.11157570 4.14202440
3.33585120 1.14151360 6.68387000
2.16968520 2.27414640 4.85199330
6.64337750 2.34262360 3.27855620
6.96678870 3.21558060 5.54682960
1.36788440 5.14858520 6.93415770
3.44257240 5.56511430 8.19223090
3.45158020 8.20693190 3.77235390
5.38747740 6.85483850 3.03162990
5.88912870 6.73307110 5.20170630
3.16070600 8.04091820 5.34057540
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4062 (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) : 0.3684841E+03 (-0.1428525E+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 = 965.11800062
-Hartree energ DENC = -2761.21037876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40188607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00084839
eigenvalues EBANDS = -267.55109005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.48408426 eV
energy without entropy = 368.48323587 energy(sigma->0) = 368.48380147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3590158E+03 (-0.3460264E+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 = 965.11800062
-Hartree energ DENC = -2761.21037876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40188607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00904749
eigenvalues EBANDS = -626.57510663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.46826678 eV
energy without entropy = 9.45921929 energy(sigma->0) = 9.46525095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003827E+03 (-0.9967905E+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 = 965.11800062
-Hartree energ DENC = -2761.21037876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40188607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01228435
eigenvalues EBANDS = -726.96099756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91438730 eV
energy without entropy = -90.92667164 energy(sigma->0) = -90.91848208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4641021E+01 (-0.4627080E+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 = 965.11800062
-Hartree energ DENC = -2761.21037876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40188607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161134
eigenvalues EBANDS = -731.60134539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55540813 eV
energy without entropy = -95.56701947 energy(sigma->0) = -95.55927858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9410451E-01 (-0.9407181E-01)
number of electron 49.9999916 magnetization
augmentation part 2.6926059 magnetization
Broyden mixing:
rms(total) = 0.23538E+01 rms(broyden)= 0.23529E+01
rms(prec ) = 0.29077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2761.21037876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.40188607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161055
eigenvalues EBANDS = -731.69544911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64951264 eV
energy without entropy = -95.66112319 energy(sigma->0) = -95.65338282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.9818219E+01 (-0.3453058E+01)
number of electron 49.9999924 magnetization
augmentation part 2.0419892 magnetization
Broyden mixing:
rms(total) = 0.12311E+01 rms(broyden)= 0.12306E+01
rms(prec ) = 0.13678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2869.30432468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.27267065
PAW double counting = 3214.84792065 -3153.30230051
entropy T*S EENTRO = 0.02395958
eigenvalues EBANDS = -619.12237092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.83129342 eV
energy without entropy = -85.85525300 energy(sigma->0) = -85.83927995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8686443E+00 (-0.2185436E+00)
number of electron 49.9999925 magnetization
augmentation part 1.9973746 magnetization
Broyden mixing:
rms(total) = 0.52545E+00 rms(broyden)= 0.52539E+00
rms(prec ) = 0.63805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
1.0061 1.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2887.66126149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.83067060
PAW double counting = 4838.27099984 -4776.75772469
entropy T*S EENTRO = 0.02551747
eigenvalues EBANDS = -601.42400272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.96264916 eV
energy without entropy = -84.98816663 energy(sigma->0) = -84.97115499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4381272E+00 (-0.7657033E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0062749 magnetization
Broyden mixing:
rms(total) = 0.18314E+00 rms(broyden)= 0.18308E+00
rms(prec ) = 0.24836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
2.0936 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2905.62389679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20110209
PAW double counting = 5821.19433904 -5759.72703679
entropy T*S EENTRO = 0.01272767
eigenvalues EBANDS = -584.33490901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.52452198 eV
energy without entropy = -84.53724964 energy(sigma->0) = -84.52876453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8846823E-01 (-0.1722439E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0037761 magnetization
Broyden mixing:
rms(total) = 0.68752E-01 rms(broyden)= 0.68708E-01
rms(prec ) = 0.11277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
2.2446 1.0079 1.0079 1.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2919.37562351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02502529
PAW double counting = 6139.45782283 -6078.04297352
entropy T*S EENTRO = 0.01161026
eigenvalues EBANDS = -571.26506691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43605375 eV
energy without entropy = -84.44766401 energy(sigma->0) = -84.43992384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1406377E-01 (-0.3189296E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0053266 magnetization
Broyden mixing:
rms(total) = 0.32148E-01 rms(broyden)= 0.32126E-01
rms(prec ) = 0.71703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
2.3473 1.5447 1.0074 1.0074 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2924.59429042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24082335
PAW double counting = 6182.27875771 -6120.87320117
entropy T*S EENTRO = 0.01160666
eigenvalues EBANDS = -566.23883792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.42198998 eV
energy without entropy = -84.43359664 energy(sigma->0) = -84.42585886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3300995E-02 (-0.9380623E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0009908 magnetization
Broyden mixing:
rms(total) = 0.21866E-01 rms(broyden)= 0.21862E-01
rms(prec ) = 0.51682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.3639 2.2917 0.8954 0.8954 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2927.91102948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35415983
PAW double counting = 6198.98021514 -6137.57479254
entropy T*S EENTRO = 0.01160120
eigenvalues EBANDS = -563.03199494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.41868898 eV
energy without entropy = -84.43029018 energy(sigma->0) = -84.42255605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2489591E-02 (-0.7887888E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0034116 magnetization
Broyden mixing:
rms(total) = 0.12804E-01 rms(broyden)= 0.12795E-01
rms(prec ) = 0.29849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
2.4703 2.4703 0.9916 1.0552 1.0552 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2931.08567546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40555451
PAW double counting = 6166.46970584 -6105.04348451
entropy T*S EENTRO = 0.01159962
eigenvalues EBANDS = -559.93203039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.42117857 eV
energy without entropy = -84.43277819 energy(sigma->0) = -84.42504511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3261704E-02 (-0.2128452E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0026201 magnetization
Broyden mixing:
rms(total) = 0.10847E-01 rms(broyden)= 0.10845E-01
rms(prec ) = 0.21782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
2.5895 2.5895 1.2139 1.2139 1.1514 1.1514 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2932.67436541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43760987
PAW double counting = 6162.50788630 -6101.07721436
entropy T*S EENTRO = 0.01159946
eigenvalues EBANDS = -558.38310794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.42444028 eV
energy without entropy = -84.43603973 energy(sigma->0) = -84.42830676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4644512E-02 (-0.3510999E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0022356 magnetization
Broyden mixing:
rms(total) = 0.86837E-02 rms(broyden)= 0.86778E-02
rms(prec ) = 0.14111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
3.7277 2.5855 1.9416 0.9716 0.9716 1.0380 1.0380 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2934.34980394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46416247
PAW double counting = 6160.40431830 -6098.96886033
entropy T*S EENTRO = 0.01159923
eigenvalues EBANDS = -556.74365233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.42908479 eV
energy without entropy = -84.44068402 energy(sigma->0) = -84.43295120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.1534453E-02 (-0.4725614E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0019900 magnetization
Broyden mixing:
rms(total) = 0.56993E-02 rms(broyden)= 0.56985E-02
rms(prec ) = 0.91855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
4.1908 2.5585 2.0414 1.0265 1.0265 1.0750 1.0750 0.9229 0.9229 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2934.87534052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46700107
PAW double counting = 6157.83782067 -6096.40062042
entropy T*S EENTRO = 0.01159923
eigenvalues EBANDS = -556.22423108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43061924 eV
energy without entropy = -84.44221847 energy(sigma->0) = -84.43448565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1745324E-02 (-0.1182770E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0020761 magnetization
Broyden mixing:
rms(total) = 0.39022E-02 rms(broyden)= 0.38958E-02
rms(prec ) = 0.63635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
5.4228 2.5913 2.2070 1.4182 1.0183 1.0183 0.9641 0.9450 0.9450 1.0126
1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.13622714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46898668
PAW double counting = 6158.62728812 -6097.19078852
entropy T*S EENTRO = 0.01159941
eigenvalues EBANDS = -555.96637493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43236457 eV
energy without entropy = -84.44396397 energy(sigma->0) = -84.43623103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.1496672E-02 (-0.2137176E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0020111 magnetization
Broyden mixing:
rms(total) = 0.20106E-02 rms(broyden)= 0.20103E-02
rms(prec ) = 0.33742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
5.9854 2.6032 2.6032 1.9408 0.9914 0.9914 1.0472 1.0472 0.9909 0.9909
0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.24699192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46553338
PAW double counting = 6158.64121395 -6097.20497411
entropy T*S EENTRO = 0.01159943
eigenvalues EBANDS = -555.85339378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43386124 eV
energy without entropy = -84.44546067 energy(sigma->0) = -84.43772772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9334883E-03 (-0.1605895E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0023198 magnetization
Broyden mixing:
rms(total) = 0.83650E-03 rms(broyden)= 0.83448E-03
rms(prec ) = 0.15787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
6.6986 3.1506 2.4291 1.9231 0.9992 0.9992 1.3678 1.0489 1.0489 0.9142
0.9142 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.31609726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46382646
PAW double counting = 6160.00362327 -6098.56751673
entropy T*S EENTRO = 0.01159946
eigenvalues EBANDS = -555.78338173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43479473 eV
energy without entropy = -84.44639418 energy(sigma->0) = -84.43866121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.3380341E-03 (-0.2397745E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0022137 magnetization
Broyden mixing:
rms(total) = 0.47805E-03 rms(broyden)= 0.47784E-03
rms(prec ) = 0.87568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
7.0532 3.5350 2.4039 2.4039 1.8611 0.9995 0.9995 1.0486 1.0486 1.1092
0.9751 0.9751 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.30995150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46272049
PAW double counting = 6160.22421859 -6098.78822881
entropy T*S EENTRO = 0.01159954
eigenvalues EBANDS = -555.78864288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43513276 eV
energy without entropy = -84.44673230 energy(sigma->0) = -84.43899927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1994405E-03 (-0.2132106E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0021553 magnetization
Broyden mixing:
rms(total) = 0.33344E-03 rms(broyden)= 0.33327E-03
rms(prec ) = 0.51148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.4118 4.1636 2.5957 2.3145 1.6226 1.6226 0.9984 0.9984 1.0793 1.0793
0.9513 0.9513 1.0230 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.30925594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46246757
PAW double counting = 6160.44239747 -6099.00639578
entropy T*S EENTRO = 0.01159958
eigenvalues EBANDS = -555.78929691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43533220 eV
energy without entropy = -84.44693178 energy(sigma->0) = -84.43919873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4975604E-04 (-0.4541708E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0021448 magnetization
Broyden mixing:
rms(total) = 0.15134E-03 rms(broyden)= 0.15122E-03
rms(prec ) = 0.25305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
7.6584 4.3842 2.5820 2.5820 1.7838 1.7838 0.9996 0.9996 1.0666 1.0666
1.0786 1.0786 0.9408 0.9408 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.30415118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46217058
PAW double counting = 6160.14327105 -6098.70721932
entropy T*S EENTRO = 0.01159955
eigenvalues EBANDS = -555.79420444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43538196 eV
energy without entropy = -84.44698151 energy(sigma->0) = -84.43924847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2535256E-04 (-0.3891332E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0021760 magnetization
Broyden mixing:
rms(total) = 0.15210E-03 rms(broyden)= 0.15203E-03
rms(prec ) = 0.21335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.7287 4.8866 2.6879 2.6879 1.7706 1.7706 0.9990 0.9990 1.1771 1.1771
1.1373 1.1373 0.9513 0.9513 0.9785 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.29801289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46189095
PAW double counting = 6159.75413783 -6098.31797834
entropy T*S EENTRO = 0.01159955
eigenvalues EBANDS = -555.80019623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43540731 eV
energy without entropy = -84.44700686 energy(sigma->0) = -84.43927383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4750358E-05 (-0.1094713E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0021760 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.11800062
-Hartree energ DENC = -2935.30452721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46222263
PAW double counting = 6159.82212657 -6098.38599206
entropy T*S EENTRO = 0.01159956
eigenvalues EBANDS = -555.79399336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43541206 eV
energy without entropy = -84.44701161 energy(sigma->0) = -84.43927858
--------------------------------------------------------------------------------------------------------
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 -79.8453 2 -80.9006 3 -79.4723 4 -78.0643 5 -93.0253
6 -93.5580 7 -91.6844 8 -94.6225 9 -39.6009 10 -39.5989
11 -40.0807 12 -40.0084 13 -38.8773 14 -38.7801 15 -39.4579
16 -42.0094 17 -40.9029 18 -40.5280
E-fermi : -4.6186 XC(G=0): -2.6638 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0094 2.00000
2 -24.0928 2.00000
3 -23.5961 2.00000
4 -21.5348 2.00000
5 -14.7454 2.00000
6 -13.5377 2.00000
7 -12.4021 2.00000
8 -11.2333 2.00000
9 -10.1143 2.00000
10 -10.0321 2.00000
11 -9.6072 2.00000
12 -9.1935 2.00000
13 -8.9891 2.00000
14 -8.9143 2.00000
15 -8.3483 2.00000
16 -8.1063 2.00000
17 -7.8296 2.00000
18 -7.7114 2.00000
19 -7.0475 2.00000
20 -6.8900 2.00000
21 -6.4803 2.00000
22 -6.3006 2.00000
23 -6.0661 2.00000
24 -5.3180 2.00001
25 -4.7854 1.99643
26 -2.7465 -0.00000
27 -1.7699 -0.00000
28 -0.1558 -0.00000
29 0.3858 -0.00000
30 0.4954 -0.00000
31 0.9659 0.00000
32 1.2378 0.00000
33 1.3795 0.00000
34 1.5164 0.00000
35 1.5411 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0098 2.00000
2 -24.0933 2.00000
3 -23.5966 2.00000
4 -21.5353 2.00000
5 -14.7456 2.00000
6 -13.5379 2.00000
7 -12.4025 2.00000
8 -11.2335 2.00000
9 -10.1130 2.00000
10 -10.0328 2.00000
11 -9.6091 2.00000
12 -9.1936 2.00000
13 -8.9899 2.00000
14 -8.9150 2.00000
15 -8.3487 2.00000
16 -8.1070 2.00000
17 -7.8302 2.00000
18 -7.7119 2.00000
19 -7.0485 2.00000
20 -6.8928 2.00000
21 -6.4799 2.00000
22 -6.2987 2.00000
23 -6.0701 2.00000
24 -5.3187 2.00001
25 -4.7874 2.00092
26 -2.7447 -0.00000
27 -1.7712 -0.00000
28 -0.1071 -0.00000
29 0.4450 -0.00000
30 0.6091 -0.00000
31 0.8665 0.00000
32 1.0645 0.00000
33 1.2419 0.00000
34 1.5056 0.00000
35 1.7233 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0098 2.00000
2 -24.0933 2.00000
3 -23.5966 2.00000
4 -21.5353 2.00000
5 -14.7454 2.00000
6 -13.5380 2.00000
7 -12.4030 2.00000
8 -11.2311 2.00000
9 -10.1215 2.00000
10 -10.0321 2.00000
11 -9.6088 2.00000
12 -9.1885 2.00000
13 -8.9856 2.00000
14 -8.9059 2.00000
15 -8.3473 2.00000
16 -8.1336 2.00000
17 -7.8415 2.00000
18 -7.7154 2.00000
19 -7.0485 2.00000
20 -6.8695 2.00000
21 -6.4492 2.00000
22 -6.3185 2.00000
23 -6.0331 2.00000
24 -5.3606 2.00000
25 -4.7863 1.99841
26 -2.7458 -0.00000
27 -1.7855 -0.00000
28 -0.1298 -0.00000
29 0.4147 -0.00000
30 0.5488 -0.00000
31 0.9891 0.00000
32 1.1773 0.00000
33 1.2358 0.00000
34 1.3463 0.00000
35 1.6017 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0098 2.00000
2 -24.0934 2.00000
3 -23.5965 2.00000
4 -21.5353 2.00000
5 -14.7457 2.00000
6 -13.5379 2.00000
7 -12.4024 2.00000
8 -11.2335 2.00000
9 -10.1146 2.00000
10 -10.0327 2.00000
11 -9.6077 2.00000
12 -9.1935 2.00000
13 -8.9899 2.00000
14 -8.9145 2.00000
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16 -8.1070 2.00000
17 -7.8297 2.00000
18 -7.7124 2.00000
19 -7.0478 2.00000
20 -6.8905 2.00000
21 -6.4806 2.00000
22 -6.3013 2.00000
23 -6.0668 2.00000
24 -5.3190 2.00001
25 -4.7868 1.99963
26 -2.7480 -0.00000
27 -1.7740 -0.00000
28 -0.1206 -0.00000
29 0.4458 -0.00000
30 0.6818 -0.00000
31 0.8006 0.00000
32 1.1300 0.00000
33 1.2702 0.00000
34 1.4799 0.00000
35 1.5773 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0098 2.00000
2 -24.0933 2.00000
3 -23.5965 2.00000
4 -21.5352 2.00000
5 -14.7454 2.00000
6 -13.5381 2.00000
7 -12.4031 2.00000
8 -11.2309 2.00000
9 -10.1197 2.00000
10 -10.0323 2.00000
11 -9.6103 2.00000
12 -9.1880 2.00000
13 -8.9860 2.00000
14 -8.9059 2.00000
15 -8.3473 2.00000
16 -8.1335 2.00000
17 -7.8414 2.00000
18 -7.7151 2.00000
19 -7.0487 2.00000
20 -6.8720 2.00000
21 -6.4475 2.00000
22 -6.3159 2.00000
23 -6.0365 2.00000
24 -5.3606 2.00000
25 -4.7875 2.00123
26 -2.7439 -0.00000
27 -1.7856 -0.00000
28 -0.0673 -0.00000
29 0.4064 -0.00000
30 0.8119 0.00000
31 0.9407 0.00000
32 1.0234 0.00000
33 1.1104 0.00000
34 1.3352 0.00000
35 1.4483 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0098 2.00000
2 -24.0932 2.00000
3 -23.5966 2.00000
4 -21.5353 2.00000
5 -14.7454 2.00000
6 -13.5379 2.00000
7 -12.4031 2.00000
8 -11.2310 2.00000
9 -10.1214 2.00000
10 -10.0322 2.00000
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12 -9.1881 2.00000
13 -8.9859 2.00000
14 -8.9056 2.00000
15 -8.3482 2.00000
16 -8.1335 2.00000
17 -7.8410 2.00000
18 -7.7155 2.00000
19 -7.0481 2.00000
20 -6.8693 2.00000
21 -6.4489 2.00000
22 -6.3182 2.00000
23 -6.0333 2.00000
24 -5.3607 2.00000
25 -4.7869 1.99980
26 -2.7469 -0.00000
27 -1.7891 -0.00000
28 -0.0920 -0.00000
29 0.4357 -0.00000
30 0.7412 0.00000
31 0.9617 0.00000
32 1.0177 0.00000
33 1.2219 0.00000
34 1.3666 0.00000
35 1.4786 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0098 2.00000
2 -24.0933 2.00000
3 -23.5966 2.00000
4 -21.5352 2.00000
5 -14.7457 2.00000
6 -13.5379 2.00000
7 -12.4026 2.00000
8 -11.2333 2.00000
9 -10.1129 2.00000
10 -10.0329 2.00000
11 -9.6091 2.00000
12 -9.1933 2.00000
13 -8.9903 2.00000
14 -8.9146 2.00000
15 -8.3495 2.00000
16 -8.1069 2.00000
17 -7.8297 2.00000
18 -7.7121 2.00000
19 -7.0481 2.00000
20 -6.8928 2.00000
21 -6.4796 2.00000
22 -6.2988 2.00000
23 -6.0698 2.00000
24 -5.3191 2.00001
25 -4.7880 2.00229
26 -2.7461 -0.00000
27 -1.7746 -0.00000
28 -0.0894 -0.00000
29 0.4977 -0.00000
30 0.7769 0.00000
31 0.8958 0.00000
32 1.1428 0.00000
33 1.2326 0.00000
34 1.3288 0.00000
35 1.3786 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0094 2.00000
2 -24.0929 2.00000
3 -23.5962 2.00000
4 -21.5349 2.00000
5 -14.7453 2.00000
6 -13.5378 2.00000
7 -12.4030 2.00000
8 -11.2305 2.00000
9 -10.1194 2.00000
10 -10.0321 2.00000
11 -9.6099 2.00000
12 -9.1873 2.00000
13 -8.9859 2.00000
14 -8.9051 2.00000
15 -8.3478 2.00000
16 -8.1332 2.00000
17 -7.8406 2.00000
18 -7.7148 2.00000
19 -7.0478 2.00000
20 -6.8716 2.00000
21 -6.4467 2.00000
22 -6.3153 2.00000
23 -6.0359 2.00000
24 -5.3602 2.00000
25 -4.7875 2.00123
26 -2.7450 -0.00000
27 -1.7887 -0.00000
28 -0.0400 -0.00000
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30 0.8896 0.00000
31 0.9259 0.00000
32 1.1603 0.00000
33 1.2378 0.00000
34 1.2852 0.00000
35 1.4652 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
13.704 -16.794 -0.043 -0.020 0.001 0.054 0.025 -0.001
-16.794 20.609 0.054 0.025 -0.001 -0.068 -0.032 0.001
-0.043 0.054 -10.279 0.013 -0.036 12.703 -0.018 0.048
-0.020 0.025 0.013 -10.285 0.064 -0.018 12.710 -0.086
0.001 -0.001 -0.036 0.064 -10.378 0.048 -0.086 12.835
0.054 -0.068 12.703 -0.018 0.048 -15.618 0.024 -0.065
0.025 -0.032 -0.018 12.710 -0.086 0.024 -15.627 0.116
-0.001 0.001 0.048 -0.086 12.835 -0.065 0.116 -15.795
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.146 0.068 -0.005 0.059 0.028 -0.002
0.575 0.140 0.139 0.062 -0.001 0.027 0.012 -0.000
0.146 0.139 2.260 -0.022 0.070 0.278 -0.017 0.049
0.068 0.062 -0.022 2.299 -0.126 -0.017 0.290 -0.088
-0.005 -0.001 0.070 -0.126 2.468 0.049 -0.088 0.414
0.059 0.027 0.278 -0.017 0.049 0.038 -0.005 0.014
0.028 0.012 -0.017 0.290 -0.088 -0.005 0.043 -0.025
-0.002 -0.000 0.049 -0.088 0.414 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -33.54756 1208.44712 -209.78364 -93.59397 -64.78159 -657.27676
Hartree 741.25303 1598.43829 595.62301 -59.15791 -38.10061 -455.87178
E(xc) -203.32514 -202.76588 -203.69992 -0.19969 -0.02937 -0.57812
Local -1289.05398 -3358.74335 -978.86397 147.18292 102.02493 1094.65394
n-local 14.82657 23.76224 24.88932 0.62793 -1.09664 0.69898
augment 7.47988 5.78522 6.84440 0.33673 -0.13351 0.78617
Kinetic 751.17399 722.92703 755.76971 5.13480 -0.89636 20.92558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6601472 5.3837281 -1.6880243 0.3308069 -3.0131540 3.3380027
in kB -5.8642048 8.6256870 -2.7045143 0.5300114 -4.8276071 5.3480722
external PRESSURE = 0.0189893 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.181E+03 0.605E+02 0.315E+02 -.199E+03 -.686E+02 0.589E-01 0.176E+02 0.782E+01 0.643E-04 -.396E-03 0.340E-03
-.919E+02 -.452E+02 0.149E+03 0.952E+02 0.427E+02 -.166E+03 -.394E+01 0.346E+01 0.170E+02 -.346E-04 0.590E-03 0.233E-03
0.435E+02 0.717E+02 -.157E+03 -.343E+02 -.782E+02 0.169E+03 -.806E+01 0.287E+01 -.124E+02 -.289E-03 -.515E-03 0.468E-04
0.479E+02 -.175E+03 0.427E+02 -.443E+02 0.197E+03 -.639E+02 -.108E+01 -.195E+02 0.168E+02 0.152E-03 0.970E-03 -.152E-03
0.112E+03 0.140E+03 -.135E+02 -.115E+03 -.142E+03 0.142E+02 0.303E+01 0.223E+01 -.312E+00 -.870E-05 -.673E-03 -.884E-04
-.163E+03 0.726E+02 0.302E+02 0.166E+03 -.755E+02 -.292E+02 -.367E+01 0.175E+01 -.547E+00 0.130E-04 -.294E-03 0.358E-03
0.108E+03 -.651E+02 -.159E+03 -.107E+03 0.682E+02 0.156E+03 -.141E+01 -.184E+01 0.459E+01 -.267E-03 0.567E-03 0.218E-03
0.488E+01 -.137E+03 0.389E+02 0.891E+01 0.141E+03 -.404E+02 -.152E+02 -.648E+01 0.497E+01 -.177E-04 0.431E-03 0.106E-03
0.920E+01 0.415E+02 -.303E+02 -.916E+01 -.442E+02 0.324E+02 -.474E-02 0.255E+01 -.203E+01 -.638E-04 -.109E-03 0.496E-04
0.452E+02 0.161E+02 0.269E+02 -.478E+02 -.162E+02 -.290E+02 0.253E+01 0.612E-01 0.199E+01 -.541E-04 -.837E-04 0.581E-04
-.309E+02 0.275E+02 0.365E+02 0.323E+02 -.292E+02 -.391E+02 -.134E+01 0.170E+01 0.249E+01 0.344E-04 -.445E-04 0.127E-04
-.441E+02 0.539E+01 -.300E+02 0.462E+02 -.504E+01 0.326E+02 -.202E+01 -.235E+00 -.252E+01 0.812E-04 -.342E-05 0.120E-03
0.534E+02 -.774E+01 -.138E+02 -.577E+02 0.784E+01 0.141E+02 0.326E+01 -.931E-01 0.137E+00 -.157E-03 0.307E-04 0.881E-04
-.895E+01 -.194E+02 -.503E+02 0.104E+02 0.205E+02 0.538E+02 -.143E+01 -.102E+01 -.267E+01 -.779E-05 0.963E-04 0.770E-04
0.861E+01 -.148E+02 0.210E+02 -.907E+01 0.147E+02 -.187E+02 0.766E-02 -.170E+00 0.723E+00 0.239E-04 0.135E-04 0.329E-04
-.105E+02 -.318E+02 0.382E+02 0.109E+02 0.356E+02 -.444E+02 -.754E+00 -.236E+01 0.329E+01 -.107E-04 0.361E-04 0.351E-04
-.321E+02 -.318E+02 -.223E+02 0.345E+02 0.339E+02 0.263E+02 -.176E+01 -.167E+01 -.281E+01 0.109E-04 0.513E-04 0.212E-04
0.118E+02 -.282E+02 -.301E+01 -.113E+02 0.275E+02 0.658E+00 0.197E+00 0.695E-01 -.745E+00 0.866E-05 0.489E-04 0.697E-04
-----------------------------------------------------------------------------------------------
0.317E+02 0.106E+01 -.359E+02 0.131E-12 0.675E-13 -.480E-13 -.316E+02 -.104E+01 0.359E+02 -.521E-03 0.717E-03 0.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70224 2.26154 4.87379 0.376044 0.219865 -0.266749
5.65370 4.58151 3.85742 -0.730206 1.007715 -0.300940
3.27623 3.65828 6.68383 1.097625 -3.648303 -0.504422
3.27333 6.07554 5.80661 2.473350 2.821961 -4.431626
3.32909 2.30073 5.77105 -0.199495 0.153225 0.309023
6.03885 3.08651 4.39917 -0.138645 -1.145709 0.534932
2.81856 5.12617 6.94278 -1.075535 1.277864 1.896718
5.19379 6.11158 4.14202 -1.439809 -1.748481 3.538313
3.33585 1.14151 6.68387 0.036914 -0.184811 0.063291
2.16969 2.27415 4.85199 -0.108050 -0.021193 -0.131883
6.64338 2.34262 3.27856 0.061971 0.019728 -0.165007
6.96679 3.21558 5.54683 0.090626 0.112027 0.063335
1.36788 5.14859 6.93416 -0.985556 0.006285 0.378386
3.44257 5.56511 8.19223 0.017573 0.043427 0.779385
3.45158 8.20693 3.77235 -0.452026 -0.239020 3.020202
5.38748 6.85484 3.03163 -0.357540 1.439329 -2.919200
5.88913 6.73307 5.20171 0.630574 0.466283 1.227887
3.16071 8.04092 5.34058 0.702185 -0.580189 -3.091643
-----------------------------------------------------------------------------------
total drift: 0.021196 0.015486 -0.008452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -84.4354120597 eV
energy without entropy= -84.4470116148 energy(sigma->0) = -84.43927858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.238 2.975 0.005 4.218
3 1.237 3.018 0.005 4.261
4 1.263 2.855 0.006 4.124
5 0.673 0.966 0.312 1.950
6 0.675 0.965 0.309 1.950
7 0.696 1.075 0.416 2.188
8 0.714 0.903 0.212 1.829
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.159 0.001 0.000 0.159
14 0.157 0.001 0.000 0.158
15 0.104 0.000 0.000 0.104
16 0.166 0.001 0.000 0.167
17 0.159 0.001 0.000 0.160
18 0.085 0.000 0.000 0.085
--------------------------------------------------
tot 9.18 15.74 1.27 26.19
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 165.381
User time (sec): 164.009
System time (sec): 1.372
Elapsed time (sec): 165.706
Maximum memory used (kb): 889696.
Average memory used (kb): N/A
Minor page faults: 176176
Major page faults: 0
Voluntary context switches: 4439