iterations/neb0_image07_iter33_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 22:00:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.224 0.483- 6 1.64 5 1.64
2 0.546 0.464 0.399- 8 1.63 6 1.63
3 0.332 0.361 0.669- 7 1.63 5 1.63
4 0.365 0.590 0.548- 7 1.64 8 1.68
5 0.333 0.229 0.573- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.599 0.315 0.441- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.296 0.519 0.678- 14 1.48 13 1.48 3 1.63 4 1.64
8 0.500 0.612 0.451- 17 1.48 16 1.49 2 1.63 4 1.68
9 0.330 0.110 0.661- 5 1.48
10 0.216 0.232 0.481- 5 1.49
11 0.664 0.244 0.328- 6 1.48
12 0.694 0.328 0.553- 6 1.48
13 0.148 0.527 0.690- 7 1.48
14 0.344 0.563 0.811- 7 1.48
15 0.342 0.807 0.418- 18 0.73
16 0.502 0.681 0.319- 8 1.49
17 0.598 0.680 0.539- 8 1.48
18 0.330 0.788 0.488- 15 0.73
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)
0.469675550 0.223794410 0.483276910
0.546301390 0.463741840 0.399375960
0.332492870 0.360530850 0.668844270
0.365199380 0.589859640 0.548188440
0.332918510 0.228685290 0.573129780
0.598987330 0.314570860 0.440500470
0.295611790 0.518933040 0.678127160
0.500225030 0.611698350 0.451194580
0.330347860 0.109876100 0.661421590
0.216277090 0.232489480 0.481024780
0.664375260 0.244148670 0.328007090
0.693912490 0.327943530 0.553495650
0.148035070 0.527019060 0.689816910
0.343802600 0.563326730 0.810728320
0.341543490 0.806728950 0.418060510
0.501773210 0.680613530 0.318967710
0.598172680 0.680151580 0.538711890
0.330434560 0.788406040 0.488185980
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)
0.46967555 0.22379441 0.48327691
0.54630139 0.46374184 0.39937596
0.33249287 0.36053085 0.66884427
0.36519938 0.58985964 0.54818844
0.33291851 0.22868529 0.57312978
0.59898733 0.31457086 0.44050047
0.29561179 0.51893304 0.67812716
0.50022503 0.61169835 0.45119458
0.33034786 0.10987610 0.66142159
0.21627709 0.23248948 0.48102478
0.66437526 0.24414867 0.32800709
0.69391249 0.32794353 0.55349565
0.14803507 0.52701906 0.68981691
0.34380260 0.56332673 0.81072832
0.34154349 0.80672895 0.41806051
0.50177321 0.68061353 0.31896771
0.59817268 0.68015158 0.53871189
0.33043456 0.78840604 0.48818598
position of ions in cartesian coordinates (Angst):
4.69675550 2.23794410 4.83276910
5.46301390 4.63741840 3.99375960
3.32492870 3.60530850 6.68844270
3.65199380 5.89859640 5.48188440
3.32918510 2.28685290 5.73129780
5.98987330 3.14570860 4.40500470
2.95611790 5.18933040 6.78127160
5.00225030 6.11698350 4.51194580
3.30347860 1.09876100 6.61421590
2.16277090 2.32489480 4.81024780
6.64375260 2.44148670 3.28007090
6.93912490 3.27943530 5.53495650
1.48035070 5.27019060 6.89816910
3.43802600 5.63326730 8.10728320
3.41543490 8.06728950 4.18060510
5.01773210 6.80613530 3.18967710
5.98172680 6.80151580 5.38711890
3.30434560 7.88406040 4.88185980
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4060 (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) : 0.3762359E+03 (-0.1432790E+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 = 1144.59041349
-Hartree energ DENC = -2931.74156508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52698203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00656762
eigenvalues EBANDS = -269.85817991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.23590090 eV
energy without entropy = 376.24246852 energy(sigma->0) = 376.23809010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3724244E+03 (-0.3593011E+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 = 1144.59041349
-Hartree energ DENC = -2931.74156508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52698203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00516410
eigenvalues EBANDS = -642.29430151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81151102 eV
energy without entropy = 3.80634692 energy(sigma->0) = 3.80978965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001723E+03 (-0.9983891E+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 = 1144.59041349
-Hartree energ DENC = -2931.74156508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52698203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564461
eigenvalues EBANDS = -742.47712985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36083682 eV
energy without entropy = -96.37648142 energy(sigma->0) = -96.36605169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4408651E+01 (-0.4396948E+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 = 1144.59041349
-Hartree energ DENC = -2931.74156508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52698203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02078894
eigenvalues EBANDS = -746.89092542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.76948805 eV
energy without entropy = -100.79027699 energy(sigma->0) = -100.77641770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8457919E-01 (-0.8455634E-01)
number of electron 50.0000068 magnetization
augmentation part 2.7102262 magnetization
Broyden mixing:
rms(total) = 0.22978E+01 rms(broyden)= 0.22969E+01
rms(prec ) = 0.28013E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -2931.74156508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52698203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034701
eigenvalues EBANDS = -746.97506269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.85406724 eV
energy without entropy = -100.87441426 energy(sigma->0) = -100.86084958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) : 0.8786599E+01 (-0.3057233E+01)
number of electron 50.0000061 magnetization
augmentation part 2.1464209 magnetization
Broyden mixing:
rms(total) = 0.12040E+01 rms(broyden)= 0.12036E+01
rms(prec ) = 0.13382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
1.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3034.50160813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.33884388
PAW double counting = 3186.14042103 -3124.55215348
entropy T*S EENTRO = 0.02316152
eigenvalues EBANDS = -640.74169763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.06746813 eV
energy without entropy = -92.09062965 energy(sigma->0) = -92.07518863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9115315E+00 (-0.1721647E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0549083 magnetization
Broyden mixing:
rms(total) = 0.48239E+00 rms(broyden)= 0.48232E+00
rms(prec ) = 0.58740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1104 1.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3062.46660798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.57341822
PAW double counting = 4966.86834702 -4905.42962302
entropy T*S EENTRO = 0.01978904
eigenvalues EBANDS = -613.94682455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15593659 eV
energy without entropy = -91.17572563 energy(sigma->0) = -91.16253293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3839495E+00 (-0.5624641E-01)
number of electron 50.0000061 magnetization
augmentation part 2.0741273 magnetization
Broyden mixing:
rms(total) = 0.16610E+00 rms(broyden)= 0.16609E+00
rms(prec ) = 0.22656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.1767 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3078.43887112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85946701
PAW double counting = 5742.94308619 -5681.51889307
entropy T*S EENTRO = 0.01732239
eigenvalues EBANDS = -598.85966318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77198710 eV
energy without entropy = -90.78930949 energy(sigma->0) = -90.77776123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8651820E-01 (-0.1334099E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0767750 magnetization
Broyden mixing:
rms(total) = 0.43711E-01 rms(broyden)= 0.43687E-01
rms(prec ) = 0.88370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.4144 1.0977 1.0977 1.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3094.50159670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85246540
PAW double counting = 6050.84315704 -5989.47425422
entropy T*S EENTRO = 0.01725429
eigenvalues EBANDS = -583.64805941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68546890 eV
energy without entropy = -90.70272320 energy(sigma->0) = -90.69122033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1022788E-01 (-0.4222079E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0670316 magnetization
Broyden mixing:
rms(total) = 0.29788E-01 rms(broyden)= 0.29776E-01
rms(prec ) = 0.54420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4892 2.4892 0.9514 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3104.29718927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23602147
PAW double counting = 6072.77852223 -6011.42440371
entropy T*S EENTRO = 0.01772401
eigenvalues EBANDS = -574.21148043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67524103 eV
energy without entropy = -90.69296503 energy(sigma->0) = -90.68114903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4644341E-02 (-0.1197944E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0738875 magnetization
Broyden mixing:
rms(total) = 0.15650E-01 rms(broyden)= 0.15643E-01
rms(prec ) = 0.31001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
2.6061 2.3870 0.9288 1.1594 1.1594 1.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3106.26091554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16375401
PAW double counting = 5984.92579427 -5923.52388779
entropy T*S EENTRO = 0.01757994
eigenvalues EBANDS = -572.22777494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67988537 eV
energy without entropy = -90.69746531 energy(sigma->0) = -90.68574535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2336494E-02 (-0.2024946E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0736139 magnetization
Broyden mixing:
rms(total) = 0.11581E-01 rms(broyden)= 0.11581E-01
rms(prec ) = 0.21472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
3.4595 2.5411 1.9798 0.9425 1.0738 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3108.70832862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24757802
PAW double counting = 6002.19880310 -5940.79645124
entropy T*S EENTRO = 0.01753605
eigenvalues EBANDS = -569.86692386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68222186 eV
energy without entropy = -90.69975791 energy(sigma->0) = -90.68806721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4689023E-02 (-0.2937204E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0701960 magnetization
Broyden mixing:
rms(total) = 0.59834E-02 rms(broyden)= 0.59774E-02
rms(prec ) = 0.10401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
3.8682 2.4619 2.2204 0.9477 1.1195 1.1195 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.10650963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29302029
PAW double counting = 6010.83481402 -5949.43234033
entropy T*S EENTRO = 0.01756737
eigenvalues EBANDS = -567.51902729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68691088 eV
energy without entropy = -90.70447826 energy(sigma->0) = -90.69276667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1841707E-02 (-0.3516059E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0709613 magnetization
Broyden mixing:
rms(total) = 0.34075E-02 rms(broyden)= 0.34070E-02
rms(prec ) = 0.67772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
5.2992 2.6758 2.3622 0.9432 1.1446 1.2534 1.2534 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.36563697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28970161
PAW double counting = 6008.55665425 -5947.15196725
entropy T*S EENTRO = 0.01753542
eigenvalues EBANDS = -567.26060433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68875259 eV
energy without entropy = -90.70628801 energy(sigma->0) = -90.69459773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3273196E-02 (-0.6092343E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0712336 magnetization
Broyden mixing:
rms(total) = 0.27109E-02 rms(broyden)= 0.27088E-02
rms(prec ) = 0.42091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
5.8421 2.7243 2.3131 1.6844 1.0630 1.0630 1.0939 1.0939 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.67534375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28615166
PAW double counting = 6008.14923714 -5946.74646283
entropy T*S EENTRO = 0.01752698
eigenvalues EBANDS = -566.94869968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69202579 eV
energy without entropy = -90.70955277 energy(sigma->0) = -90.69786811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6395926E-03 (-0.5010850E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0712359 magnetization
Broyden mixing:
rms(total) = 0.16879E-02 rms(broyden)= 0.16878E-02
rms(prec ) = 0.28313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
6.1919 2.6488 2.6488 1.8058 1.1889 1.1889 1.1366 1.1366 1.0383 1.0383
0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.68596366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28293894
PAW double counting = 6006.60168285 -5945.19849742
entropy T*S EENTRO = 0.01752657
eigenvalues EBANDS = -566.93591734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69266538 eV
energy without entropy = -90.71019195 energy(sigma->0) = -90.69850757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.9405732E-03 (-0.1977215E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0712254 magnetization
Broyden mixing:
rms(total) = 0.16690E-02 rms(broyden)= 0.16674E-02
rms(prec ) = 0.22952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9804
6.9989 3.3122 2.5254 2.1174 1.1016 1.1016 1.4270 1.1319 1.1319 0.9230
0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.68233143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28101039
PAW double counting = 6007.98641741 -5946.58297623
entropy T*S EENTRO = 0.01751179
eigenvalues EBANDS = -566.93880257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69360595 eV
energy without entropy = -90.71111774 energy(sigma->0) = -90.69944322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2689213E-03 (-0.3313744E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0713217 magnetization
Broyden mixing:
rms(total) = 0.98468E-03 rms(broyden)= 0.98450E-03
rms(prec ) = 0.12963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
7.3946 3.6863 2.5757 2.3376 1.0679 1.0679 1.4442 1.1113 1.1113 1.1273
1.1273 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.61424011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27717216
PAW double counting = 6006.69500773 -5945.29130132
entropy T*S EENTRO = 0.01751270
eigenvalues EBANDS = -567.00359073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69387487 eV
energy without entropy = -90.71138758 energy(sigma->0) = -90.69971244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1101496E-03 (-0.1948765E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0713982 magnetization
Broyden mixing:
rms(total) = 0.53601E-03 rms(broyden)= 0.53564E-03
rms(prec ) = 0.69676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
7.4929 4.2145 2.5976 2.2911 1.8289 1.1163 1.1163 1.1586 1.1586 1.1294
1.1294 0.9251 0.9760 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.59507981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27612877
PAW double counting = 6006.55118127 -5945.14727610
entropy T*S EENTRO = 0.01751282
eigenvalues EBANDS = -567.02201666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69398502 eV
energy without entropy = -90.71149785 energy(sigma->0) = -90.69982263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.6712272E-04 (-0.1137922E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0712809 magnetization
Broyden mixing:
rms(total) = 0.28139E-03 rms(broyden)= 0.28104E-03
rms(prec ) = 0.38006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
7.6912 4.5360 2.6889 2.5055 1.8858 1.0858 1.0858 1.3456 1.0982 1.0982
1.1540 1.1540 0.9601 0.9601 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.60562989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27746184
PAW double counting = 6007.47881404 -5946.07537101
entropy T*S EENTRO = 0.01751510
eigenvalues EBANDS = -567.01240691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69405215 eV
energy without entropy = -90.71156724 energy(sigma->0) = -90.69989051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2704934E-04 (-0.3345677E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0712542 magnetization
Broyden mixing:
rms(total) = 0.27925E-03 rms(broyden)= 0.27921E-03
rms(prec ) = 0.35411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0505
7.8533 4.9417 2.8497 2.7109 2.0660 1.7283 1.1356 1.1356 1.1846 1.1846
1.1168 1.1168 0.9154 0.9154 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.60776705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27765915
PAW double counting = 6007.45890583 -5946.05554656
entropy T*S EENTRO = 0.01751553
eigenvalues EBANDS = -567.01041079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69407920 eV
energy without entropy = -90.71159473 energy(sigma->0) = -90.69991771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.1230868E-04 (-0.2159730E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0712367 magnetization
Broyden mixing:
rms(total) = 0.15527E-03 rms(broyden)= 0.15521E-03
rms(prec ) = 0.19648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
7.8904 5.0190 2.9172 2.7345 2.1779 1.6957 1.1637 1.1637 1.1127 1.1127
1.0998 1.0998 1.0973 1.0973 0.9230 0.9230 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.60964393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27774969
PAW double counting = 6007.32535939 -5945.92203188
entropy T*S EENTRO = 0.01751429
eigenvalues EBANDS = -567.00860375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69409150 eV
energy without entropy = -90.71160579 energy(sigma->0) = -90.69992960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1298567E-05 (-0.8276490E-07)
number of electron 50.0000060 magnetization
augmentation part 2.0712367 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.59041349
-Hartree energ DENC = -3111.60723707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27760297
PAW double counting = 6007.30373551 -5945.90037233
entropy T*S EENTRO = 0.01751301
eigenvalues EBANDS = -567.01089958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69409280 eV
energy without entropy = -90.71160581 energy(sigma->0) = -90.69993047
--------------------------------------------------------------------------------------------------------
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 -79.6003 2 -79.6927 3 -79.6209 4 -79.8197 5 -92.9993
6 -93.0359 7 -93.1180 8 -93.3287 9 -39.6058 10 -39.6117
11 -39.6953 12 -39.6034 13 -39.6860 14 -39.6256 15 -40.6814
16 -39.7743 17 -39.7303 18 -40.8023
E-fermi : -5.7132 XC(G=0): -2.5721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3874 2.00000
2 -23.8324 2.00000
3 -23.7851 2.00000
4 -23.2098 2.00000
5 -14.3340 2.00000
6 -13.0666 2.00000
7 -13.0439 2.00000
8 -11.0576 2.00000
9 -10.5689 2.00000
10 -10.0169 2.00000
11 -9.6303 2.00000
12 -9.2778 2.00000
13 -9.2514 2.00000
14 -8.9925 2.00000
15 -8.5877 2.00000
16 -8.4533 2.00000
17 -8.0851 2.00000
18 -7.6021 2.00000
19 -7.5099 2.00000
20 -7.1383 2.00000
21 -6.8491 2.00000
22 -6.6490 2.00000
23 -6.1553 2.00764
24 -6.1329 2.01148
25 -5.8721 1.97712
26 0.1322 0.00000
27 0.2679 0.00000
28 0.4700 0.00000
29 0.6530 0.00000
30 0.7045 0.00000
31 1.3198 0.00000
32 1.4124 0.00000
33 1.4763 0.00000
34 1.5542 0.00000
35 1.7343 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3878 2.00000
2 -23.8329 2.00000
3 -23.7856 2.00000
4 -23.2104 2.00000
5 -14.3341 2.00000
6 -13.0669 2.00000
7 -13.0443 2.00000
8 -11.0582 2.00000
9 -10.5683 2.00000
10 -10.0168 2.00000
11 -9.6315 2.00000
12 -9.2781 2.00000
13 -9.2525 2.00000
14 -8.9926 2.00000
15 -8.5882 2.00000
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17 -8.0856 2.00000
18 -7.6031 2.00000
19 -7.5108 2.00000
20 -7.1396 2.00000
21 -6.8503 2.00000
22 -6.6505 2.00000
23 -6.1563 2.00750
24 -6.1279 2.01251
25 -5.8792 1.99451
26 0.2187 0.00000
27 0.3701 0.00000
28 0.4836 0.00000
29 0.6424 0.00000
30 0.6651 0.00000
31 0.9936 0.00000
32 1.4149 0.00000
33 1.4740 0.00000
34 1.6321 0.00000
35 1.7546 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3877 2.00000
2 -23.8330 2.00000
3 -23.7856 2.00000
4 -23.2103 2.00000
5 -14.3332 2.00000
6 -13.0683 2.00000
7 -13.0457 2.00000
8 -11.0543 2.00000
9 -10.5511 2.00000
10 -10.0386 2.00000
11 -9.6435 2.00000
12 -9.2803 2.00000
13 -9.2611 2.00000
14 -8.9915 2.00000
15 -8.5445 2.00000
16 -8.4542 2.00000
17 -8.1044 2.00000
18 -7.5917 2.00000
19 -7.5093 2.00000
20 -7.1397 2.00000
21 -6.8490 2.00000
22 -6.6620 2.00000
23 -6.1684 2.00594
24 -6.1312 2.01183
25 -5.8675 1.96463
26 0.2357 0.00000
27 0.3500 0.00000
28 0.4355 0.00000
29 0.5923 0.00000
30 0.9631 0.00000
31 1.1696 0.00000
32 1.2923 0.00000
33 1.3479 0.00000
34 1.4777 0.00000
35 1.7459 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3877 2.00000
2 -23.8330 2.00000
3 -23.7857 2.00000
4 -23.2102 2.00000
5 -14.3342 2.00000
6 -13.0669 2.00000
7 -13.0441 2.00000
8 -11.0581 2.00000
9 -10.5690 2.00000
10 -10.0174 2.00000
11 -9.6305 2.00000
12 -9.2788 2.00000
13 -9.2519 2.00000
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15 -8.5884 2.00000
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19 -7.5107 2.00000
20 -7.1394 2.00000
21 -6.8484 2.00000
22 -6.6502 2.00000
23 -6.1570 2.00741
24 -6.1337 2.01133
25 -5.8740 1.98209
26 0.2120 0.00000
27 0.3797 0.00000
28 0.4597 0.00000
29 0.5776 0.00000
30 0.7582 0.00000
31 0.8752 0.00000
32 1.3538 0.00000
33 1.5777 0.00000
34 1.6761 0.00000
35 1.8259 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3877 2.00000
2 -23.8329 2.00000
3 -23.7856 2.00000
4 -23.2103 2.00000
5 -14.3332 2.00000
6 -13.0682 2.00000
7 -13.0459 2.00000
8 -11.0542 2.00000
9 -10.5503 2.00000
10 -10.0379 2.00000
11 -9.6445 2.00000
12 -9.2800 2.00000
13 -9.2617 2.00000
14 -8.9912 2.00000
15 -8.5445 2.00000
16 -8.4542 2.00000
17 -8.1044 2.00000
18 -7.5919 2.00000
19 -7.5094 2.00000
20 -7.1401 2.00000
21 -6.8495 2.00000
22 -6.6622 2.00000
23 -6.1685 2.00593
24 -6.1256 2.01302
25 -5.8740 1.98209
26 0.3343 0.00000
27 0.4011 0.00000
28 0.5011 0.00000
29 0.6511 0.00000
30 0.9112 0.00000
31 0.9386 0.00000
32 1.2686 0.00000
33 1.3795 0.00000
34 1.4553 0.00000
35 1.5686 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3876 2.00000
2 -23.8330 2.00000
3 -23.7857 2.00000
4 -23.2102 2.00000
5 -14.3333 2.00000
6 -13.0682 2.00000
7 -13.0456 2.00000
8 -11.0543 2.00000
9 -10.5509 2.00000
10 -10.0387 2.00000
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14 -8.9917 2.00000
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17 -8.1049 2.00000
18 -7.5918 2.00000
19 -7.5093 2.00000
20 -7.1397 2.00000
21 -6.8477 2.00000
22 -6.6619 2.00000
23 -6.1691 2.00586
24 -6.1313 2.01181
25 -5.8687 1.96797
26 0.2585 0.00000
27 0.4022 0.00000
28 0.5315 0.00000
29 0.6203 0.00000
30 0.9117 0.00000
31 0.9786 0.00000
32 1.2280 0.00000
33 1.3877 0.00000
34 1.5252 0.00000
35 1.5696 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3877 2.00000
2 -23.8330 2.00000
3 -23.7855 2.00000
4 -23.2103 2.00000
5 -14.3342 2.00000
6 -13.0669 2.00000
7 -13.0443 2.00000
8 -11.0582 2.00000
9 -10.5680 2.00000
10 -10.0168 2.00000
11 -9.6314 2.00000
12 -9.2787 2.00000
13 -9.2525 2.00000
14 -8.9926 2.00000
15 -8.5882 2.00000
16 -8.4527 2.00000
17 -8.0862 2.00000
18 -7.6030 2.00000
19 -7.5110 2.00000
20 -7.1398 2.00000
21 -6.8489 2.00000
22 -6.6504 2.00000
23 -6.1568 2.00743
24 -6.1282 2.01247
25 -5.8803 1.99720
26 0.1845 0.00000
27 0.4393 0.00000
28 0.5481 0.00000
29 0.6292 0.00000
30 0.8289 0.00000
31 0.9551 0.00000
32 1.2412 0.00000
33 1.4035 0.00000
34 1.5752 0.00000
35 1.6618 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3873 2.00000
2 -23.8326 2.00000
3 -23.7853 2.00000
4 -23.2099 2.00000
5 -14.3331 2.00000
6 -13.0680 2.00000
7 -13.0456 2.00000
8 -11.0538 2.00000
9 -10.5498 2.00000
10 -10.0377 2.00000
11 -9.6441 2.00000
12 -9.2802 2.00000
13 -9.2616 2.00000
14 -8.9909 2.00000
15 -8.5441 2.00000
16 -8.4527 2.00000
17 -8.1045 2.00000
18 -7.5913 2.00000
19 -7.5090 2.00000
20 -7.1396 2.00000
21 -6.8478 2.00000
22 -6.6615 2.00000
23 -6.1686 2.00592
24 -6.1253 2.01308
25 -5.8744 1.98321
26 0.2557 0.00000
27 0.5281 0.00000
28 0.5480 0.00000
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30 0.9924 0.00000
31 1.0758 0.00000
32 1.2104 0.00000
33 1.2890 0.00000
34 1.4430 0.00000
35 1.6192 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
13.664 -16.742 -0.045 -0.023 0.003 0.057 0.029 -0.004
-16.742 20.541 0.057 0.029 -0.004 -0.072 -0.037 0.005
-0.045 0.057 -10.230 0.012 -0.038 12.634 -0.015 0.051
-0.023 0.029 0.012 -10.234 0.061 -0.015 12.638 -0.082
0.003 -0.004 -0.038 0.061 -10.325 0.051 -0.082 12.761
0.057 -0.072 12.634 -0.015 0.051 -15.521 0.021 -0.069
0.029 -0.037 -0.015 12.638 -0.082 0.021 -15.526 0.110
-0.004 0.005 0.051 -0.082 12.761 -0.069 0.110 -15.691
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.161 0.078 -0.012 0.065 0.032 -0.005
0.579 0.142 0.146 0.074 -0.011 0.030 0.015 -0.002
0.161 0.146 2.282 -0.025 0.076 0.285 -0.016 0.052
0.078 0.074 -0.025 2.298 -0.125 -0.016 0.291 -0.084
-0.012 -0.011 0.076 -0.125 2.464 0.052 -0.084 0.412
0.065 0.030 0.285 -0.016 0.052 0.040 -0.005 0.015
0.032 0.015 -0.016 0.291 -0.084 -0.005 0.043 -0.024
-0.005 -0.002 0.052 -0.084 0.412 0.015 -0.024 0.077
------------------------ 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 45.40876 1272.01929 -172.83979 -75.73415 -37.66659 -747.47044
Hartree 772.02686 1716.04939 623.52967 -56.39512 -33.74312 -486.30140
E(xc) -205.06960 -204.42485 -205.16908 -0.14044 -0.10473 -0.59403
Local -1398.50291 -3548.96378 -1034.47369 130.31160 70.01513 1211.78172
n-local 14.10951 14.13660 15.86701 0.92825 1.28735 -1.26051
augment 7.74987 7.16628 7.73775 -0.04510 -0.16302 0.83583
Kinetic 754.59236 738.93762 754.85306 -0.27727 0.00710 24.91374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1520919 2.4536106 -2.9620049 -1.3522342 -0.3678740 1.9048973
in kB -3.4480329 3.9311192 -4.7456570 -2.1665190 -0.5893993 3.0519833
external PRESSURE = -1.4208569 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.202E+03 0.694E+02 0.375E+02 -.220E+03 -.788E+02 -.130E+01 0.182E+02 0.939E+01 0.662E-04 -.219E-03 0.170E-03
-.108E+03 -.400E+02 0.175E+03 0.107E+03 0.406E+02 -.194E+03 0.204E+01 -.879E+00 0.191E+02 0.175E-03 0.228E-03 -.490E-04
0.628E+02 0.688E+02 -.191E+03 -.556E+02 -.740E+02 0.208E+03 -.718E+01 0.487E+01 -.171E+02 -.786E-04 -.143E-03 0.636E-03
0.935E+02 -.155E+03 0.402E+01 -.103E+03 0.163E+03 -.117E+02 0.993E+01 -.851E+01 0.727E+01 0.182E-03 0.130E-03 0.287E-03
0.122E+03 0.146E+03 -.138E+02 -.124E+03 -.148E+03 0.140E+02 0.228E+01 0.140E+01 -.228E+00 -.339E-04 -.104E-04 0.172E-03
-.178E+03 0.735E+02 0.421E+02 0.181E+03 -.744E+02 -.412E+02 -.294E+01 0.792E+00 -.824E+00 0.453E-04 0.103E-03 -.306E-04
0.112E+03 -.926E+02 -.139E+03 -.114E+03 0.913E+02 0.144E+03 0.185E+01 0.989E+00 -.382E+01 -.145E-04 -.126E-03 0.258E-03
-.720E+02 -.158E+03 0.560E+02 0.779E+02 0.160E+03 -.574E+02 -.593E+01 -.177E+01 0.169E+01 0.176E-03 -.383E-04 -.654E-04
0.109E+02 0.423E+02 -.295E+02 -.110E+02 -.450E+02 0.315E+02 0.480E-01 0.258E+01 -.194E+01 -.182E-04 -.722E-05 0.213E-04
0.467E+02 0.154E+02 0.269E+02 -.493E+02 -.153E+02 -.289E+02 0.248E+01 -.739E-01 0.197E+01 -.197E-04 -.872E-05 0.305E-04
-.330E+02 0.253E+02 0.374E+02 0.344E+02 -.268E+02 -.400E+02 -.144E+01 0.159E+01 0.244E+01 0.350E-04 -.285E-04 -.255E-04
-.467E+02 0.579E+01 -.291E+02 0.488E+02 -.551E+01 0.317E+02 -.205E+01 -.280E+00 -.242E+01 0.339E-04 0.185E-06 0.217E-04
0.511E+02 -.114E+02 -.159E+02 -.545E+02 0.118E+02 0.158E+02 0.317E+01 -.939E-01 -.388E+00 0.419E-05 -.336E-04 0.637E-04
-.372E+01 -.209E+02 -.504E+02 0.510E+01 0.221E+02 0.532E+02 -.967E+00 -.888E+00 -.294E+01 -.149E-04 -.269E-04 0.137E-04
0.985E+01 -.266E+02 0.328E+02 -.914E+01 0.285E+02 -.386E+02 -.718E+00 -.136E+01 0.511E+01 0.180E-04 0.313E-04 0.477E-04
-.728E+01 -.314E+02 0.443E+02 0.683E+01 0.330E+02 -.469E+02 -.212E+00 -.138E+01 0.285E+01 0.320E-04 0.326E-04 -.109E-04
-.399E+02 -.330E+02 -.201E+02 0.422E+02 0.345E+02 0.221E+02 -.211E+01 -.151E+01 -.188E+01 -.725E-05 0.115E-04 -.985E-05
0.184E+02 -.256E+02 -.121E+02 -.196E+02 0.245E+02 0.177E+02 0.926E+00 0.134E+01 -.514E+01 0.248E-04 0.651E-04 -.285E-04
-----------------------------------------------------------------------------------------------
0.214E+01 -.150E+02 -.131E+02 -.355E-14 -.497E-13 0.711E-14 -.213E+01 0.150E+02 0.131E+02 0.606E-03 -.394E-04 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69676 2.23794 4.83277 0.037776 -0.255277 -0.016051
5.46301 4.63742 3.99376 0.342935 -0.232470 -0.096538
3.32493 3.60531 6.68844 0.062360 -0.391668 0.274593
3.65199 5.89860 5.48188 0.172681 0.302652 -0.422828
3.32919 2.28685 5.73130 -0.060363 -0.273797 -0.045654
5.98987 3.14571 4.40500 0.011396 -0.187676 0.139825
2.95612 5.18933 6.78127 -0.035108 -0.316367 0.346606
5.00225 6.11698 4.51195 -0.024375 -0.221741 0.270701
3.30348 1.09876 6.61422 -0.014031 -0.119130 0.016807
2.16277 2.32489 4.81025 -0.065923 -0.018913 -0.046002
6.64375 2.44149 3.28007 -0.011861 0.121375 -0.196387
6.93912 3.27944 5.53496 0.087719 -0.001645 0.179584
1.48035 5.27019 6.89817 -0.166700 0.320438 -0.543980
3.43803 5.63327 8.10728 0.407267 0.330228 -0.047355
3.41543 8.06729 4.18061 0.000020 0.565768 -0.681154
5.01773 6.80614 3.18968 -0.662244 0.203090 0.238520
5.98173 6.80152 5.38712 0.168054 -0.027414 0.121285
3.30435 7.88406 4.88186 -0.249603 0.202547 0.508026
-----------------------------------------------------------------------------------
total drift: 0.013207 0.016068 0.006525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6940928030 eV
energy without entropy= -90.7116058126 energy(sigma->0) = -90.69993047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.979 0.005 4.221
2 1.237 2.982 0.005 4.224
3 1.237 2.988 0.005 4.230
4 1.233 2.974 0.004 4.211
5 0.674 0.970 0.317 1.961
6 0.674 0.970 0.314 1.958
7 0.672 0.970 0.318 1.960
8 0.671 0.941 0.297 1.909
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.163 0.001 0.000 0.164
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.160 0.002 0.000 0.162
--------------------------------------------------
tot 9.18 15.78 1.27 26.23
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): 161.956
User time (sec): 161.112
System time (sec): 0.844
Elapsed time (sec): 162.103
Maximum memory used (kb): 889276.
Average memory used (kb): N/A
Minor page faults: 167952
Major page faults: 0
Voluntary context switches: 2454