iterations/neb0_image05_iter158_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:51:27
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 0.475 0.230 0.485- 5 1.66 6 1.66
2 0.535 0.495 0.476- 8 1.65 6 1.65
3 0.303 0.364 0.653- 7 1.63 5 1.65
4 0.238 0.585 0.514- 18 0.98 7 1.66
5 0.330 0.227 0.566- 9 1.48 10 1.49 3 1.65 1 1.66
6 0.595 0.342 0.459- 12 1.51 11 1.51 2 1.65 1 1.66
7 0.259 0.521 0.666- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.548 0.654 0.436- 16 1.49 17 1.49 15 1.51 2 1.65
9 0.336 0.115 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.650 0.317 0.320- 6 1.51
12 0.702 0.315 0.563- 6 1.51
13 0.131 0.529 0.742- 7 1.49
14 0.369 0.588 0.742- 7 1.49
15 0.449 0.742 0.510- 8 1.51
16 0.516 0.661 0.291- 8 1.49
17 0.681 0.706 0.478- 8 1.49
18 0.268 0.677 0.506- 4 0.98
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)
0.474781400 0.230389330 0.485118150
0.534897410 0.494948300 0.476021910
0.302540180 0.364076200 0.653425660
0.237692120 0.584849840 0.513684690
0.330211110 0.227248150 0.566061840
0.595213530 0.342023480 0.459206600
0.259429650 0.521005030 0.665566220
0.547680950 0.654375770 0.435866990
0.336352490 0.114608730 0.662382790
0.225343520 0.204106400 0.463170530
0.649579200 0.316638400 0.320124350
0.701958180 0.314997730 0.563037070
0.131483520 0.529234000 0.742365650
0.369012360 0.588171790 0.741744930
0.448815810 0.741536620 0.509548660
0.516066540 0.661079130 0.290524600
0.681264690 0.705859490 0.477627110
0.267763360 0.677369520 0.505580380
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)
0.47478140 0.23038933 0.48511815
0.53489741 0.49494830 0.47602191
0.30254018 0.36407620 0.65342566
0.23769212 0.58484984 0.51368469
0.33021111 0.22724815 0.56606184
0.59521353 0.34202348 0.45920660
0.25942965 0.52100503 0.66556622
0.54768095 0.65437577 0.43586699
0.33635249 0.11460873 0.66238279
0.22534352 0.20410640 0.46317053
0.64957920 0.31663840 0.32012435
0.70195818 0.31499773 0.56303707
0.13148352 0.52923400 0.74236565
0.36901236 0.58817179 0.74174493
0.44881581 0.74153662 0.50954866
0.51606654 0.66107913 0.29052460
0.68126469 0.70585949 0.47762711
0.26776336 0.67736952 0.50558038
position of ions in cartesian coordinates (Angst):
4.74781400 2.30389330 4.85118150
5.34897410 4.94948300 4.76021910
3.02540180 3.64076200 6.53425660
2.37692120 5.84849840 5.13684690
3.30211110 2.27248150 5.66061840
5.95213530 3.42023480 4.59206600
2.59429650 5.21005030 6.65566220
5.47680950 6.54375770 4.35866990
3.36352490 1.14608730 6.62382790
2.25343520 2.04106400 4.63170530
6.49579200 3.16638400 3.20124350
7.01958180 3.14997730 5.63037070
1.31483520 5.29234000 7.42365650
3.69012360 5.88171790 7.41744930
4.48815810 7.41536620 5.09548660
5.16066540 6.61079130 2.90524600
6.81264690 7.05859490 4.77627110
2.67763360 6.77369520 5.05580380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4066 (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) : 0.3660722E+03 (-0.1431013E+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 = 1013.59100414
-Hartree energ DENC = -2810.47264066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96272939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00302211
eigenvalues EBANDS = -269.73064820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.07224055 eV
energy without entropy = 366.07526266 energy(sigma->0) = 366.07324792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3644507E+03 (-0.3512488E+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 = 1013.59100414
-Hartree energ DENC = -2810.47264066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96272939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01430500
eigenvalues EBANDS = -634.19871273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.62150313 eV
energy without entropy = 1.60719813 energy(sigma->0) = 1.61673480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9691440E+02 (-0.9657423E+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 = 1013.59100414
-Hartree energ DENC = -2810.47264066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96272939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01464827
eigenvalues EBANDS = -731.11345321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.29289409 eV
energy without entropy = -95.30754236 energy(sigma->0) = -95.29777684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4414539E+01 (-0.4404342E+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 = 1013.59100414
-Hartree energ DENC = -2810.47264066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96272939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01834578
eigenvalues EBANDS = -735.53168971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.70743307 eV
energy without entropy = -99.72577885 energy(sigma->0) = -99.71354833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8871491E-01 (-0.8867564E-01)
number of electron 49.9999833 magnetization
augmentation part 2.6572847 magnetization
Broyden mixing:
rms(total) = 0.21906E+01 rms(broyden)= 0.21894E+01
rms(prec ) = 0.26979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2810.47264066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96272939
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01807107
eigenvalues EBANDS = -735.62012991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79614798 eV
energy without entropy = -99.81421905 energy(sigma->0) = -99.80217167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8389709E+01 (-0.3035851E+01)
number of electron 49.9999861 magnetization
augmentation part 2.0959513 magnetization
Broyden mixing:
rms(total) = 0.11515E+01 rms(broyden)= 0.11511E+01
rms(prec ) = 0.12838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2911.61915272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59471646
PAW double counting = 3066.65828076 -3005.02412806
entropy T*S EENTRO = 0.02557887
eigenvalues EBANDS = -631.26788942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40643877 eV
energy without entropy = -91.43201764 energy(sigma->0) = -91.41496506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7767740E+00 (-0.1774212E+00)
number of electron 49.9999864 magnetization
augmentation part 2.0101021 magnetization
Broyden mixing:
rms(total) = 0.47942E+00 rms(broyden)= 0.47936E+00
rms(prec ) = 0.58632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1422 1.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2937.08463164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60756074
PAW double counting = 4631.23759140 -4569.69455973
entropy T*S EENTRO = 0.02537036
eigenvalues EBANDS = -606.94715124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62966477 eV
energy without entropy = -90.65503513 energy(sigma->0) = -90.63812156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3727711E+00 (-0.5433157E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0344929 magnetization
Broyden mixing:
rms(total) = 0.16701E+00 rms(broyden)= 0.16700E+00
rms(prec ) = 0.23021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1929 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2951.97763251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80497244
PAW double counting = 5310.95236454 -5249.40532817
entropy T*S EENTRO = 0.02504070
eigenvalues EBANDS = -592.88246605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25689371 eV
energy without entropy = -90.28193441 energy(sigma->0) = -90.26524061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8969851E-01 (-0.1277020E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0368325 magnetization
Broyden mixing:
rms(total) = 0.42571E-01 rms(broyden)= 0.42549E-01
rms(prec ) = 0.87702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.4255 1.1012 1.1012 1.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2968.33838568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82379620
PAW double counting = 5601.10684642 -5539.61779224
entropy T*S EENTRO = 0.02528058
eigenvalues EBANDS = -577.39309582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16719520 eV
energy without entropy = -90.19247578 energy(sigma->0) = -90.17562206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8373544E-02 (-0.4837539E-02)
number of electron 49.9999863 magnetization
augmentation part 2.0263773 magnetization
Broyden mixing:
rms(total) = 0.32397E-01 rms(broyden)= 0.32383E-01
rms(prec ) = 0.55779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.3144 2.3144 0.9175 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2977.64615603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20441848
PAW double counting = 5639.68288421 -5578.20898504
entropy T*S EENTRO = 0.02527103
eigenvalues EBANDS = -568.44240965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15882165 eV
energy without entropy = -90.18409269 energy(sigma->0) = -90.16724533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3592644E-02 (-0.6780046E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0288601 magnetization
Broyden mixing:
rms(total) = 0.13117E-01 rms(broyden)= 0.13113E-01
rms(prec ) = 0.32619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.3987 2.3987 1.1933 1.1933 0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2978.77801088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14246164
PAW double counting = 5579.07068700 -5517.56208713
entropy T*S EENTRO = 0.02537520
eigenvalues EBANDS = -567.28699547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16241430 eV
energy without entropy = -90.18778950 energy(sigma->0) = -90.17087270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2976854E-02 (-0.6397593E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0338955 magnetization
Broyden mixing:
rms(total) = 0.14559E-01 rms(broyden)= 0.14551E-01
rms(prec ) = 0.25742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.6905 2.5466 1.0212 1.0447 1.0447 1.0363 1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2980.74154974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17971023
PAW double counting = 5569.44064170 -5507.91585764
entropy T*S EENTRO = 0.02530842
eigenvalues EBANDS = -565.37979946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16539115 eV
energy without entropy = -90.19069957 energy(sigma->0) = -90.17382729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.1752004E-02 (-0.1777993E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0311501 magnetization
Broyden mixing:
rms(total) = 0.71993E-02 rms(broyden)= 0.71970E-02
rms(prec ) = 0.15616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
3.5937 2.5058 2.1598 0.9473 1.0317 1.0317 0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2982.34562421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22030600
PAW double counting = 5570.17363193 -5508.65133016
entropy T*S EENTRO = 0.02530153
eigenvalues EBANDS = -563.81558359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16714316 eV
energy without entropy = -90.19244468 energy(sigma->0) = -90.17557700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3823853E-02 (-0.1317529E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0297177 magnetization
Broyden mixing:
rms(total) = 0.47844E-02 rms(broyden)= 0.47818E-02
rms(prec ) = 0.84129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
4.4986 2.4467 2.4467 1.1222 1.1222 1.1331 0.8760 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.02384803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25218521
PAW double counting = 5577.85079666 -5516.32602190
entropy T*S EENTRO = 0.02530787
eigenvalues EBANDS = -562.17554216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17096701 eV
energy without entropy = -90.19627488 energy(sigma->0) = -90.17940297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2604581E-02 (-0.3047203E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0291560 magnetization
Broyden mixing:
rms(total) = 0.42889E-02 rms(broyden)= 0.42881E-02
rms(prec ) = 0.63978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
5.5309 2.6969 2.4363 1.6454 1.0232 1.0232 0.9603 0.9603 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.43817836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25449517
PAW double counting = 5576.93965243 -5515.41707659
entropy T*S EENTRO = 0.02528996
eigenvalues EBANDS = -561.76390953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17357159 eV
energy without entropy = -90.19886155 energy(sigma->0) = -90.18200158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1772403E-02 (-0.4526635E-04)
number of electron 49.9999862 magnetization
augmentation part 2.0306225 magnetization
Broyden mixing:
rms(total) = 0.21336E-02 rms(broyden)= 0.21305E-02
rms(prec ) = 0.32573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
6.0932 2.8889 2.4361 1.8733 1.1119 1.1119 0.9657 0.9657 0.9459 0.9054
0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.36031109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23780147
PAW double counting = 5570.32170543 -5508.79618497
entropy T*S EENTRO = 0.02528645
eigenvalues EBANDS = -561.82979662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17534399 eV
energy without entropy = -90.20063045 energy(sigma->0) = -90.18377281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6740998E-03 (-0.9772544E-05)
number of electron 49.9999862 magnetization
augmentation part 2.0309765 magnetization
Broyden mixing:
rms(total) = 0.22496E-02 rms(broyden)= 0.22490E-02
rms(prec ) = 0.29286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
6.5925 2.9852 2.2782 2.2782 1.0420 1.0420 1.1416 1.1416 1.0091 0.9181
0.9181 0.7344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.33991417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23462302
PAW double counting = 5570.82382510 -5509.29800474
entropy T*S EENTRO = 0.02529278
eigenvalues EBANDS = -561.84799542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17601809 eV
energy without entropy = -90.20131087 energy(sigma->0) = -90.18444902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2574228E-03 (-0.5547104E-05)
number of electron 49.9999862 magnetization
augmentation part 2.0305928 magnetization
Broyden mixing:
rms(total) = 0.11553E-02 rms(broyden)= 0.11544E-02
rms(prec ) = 0.15616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
6.9127 3.6285 2.5210 2.2298 1.5395 1.0336 1.0336 1.0714 1.0714 0.9033
0.9033 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.35352406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23527207
PAW double counting = 5572.45353336 -5510.92819253
entropy T*S EENTRO = 0.02528838
eigenvalues EBANDS = -561.83480808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17627552 eV
energy without entropy = -90.20156390 energy(sigma->0) = -90.18470498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.1970637E-03 (-0.2149091E-05)
number of electron 49.9999862 magnetization
augmentation part 2.0304841 magnetization
Broyden mixing:
rms(total) = 0.62712E-03 rms(broyden)= 0.62684E-03
rms(prec ) = 0.81715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
7.5137 4.0002 2.4890 2.4890 1.6911 1.0379 1.0379 1.1041 1.1041 1.0791
0.9237 0.9237 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.38011307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23659804
PAW double counting = 5573.50132311 -5511.97606901
entropy T*S EENTRO = 0.02528768
eigenvalues EBANDS = -561.80965467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17647258 eV
energy without entropy = -90.20176026 energy(sigma->0) = -90.18490180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9819898E-04 (-0.1404665E-05)
number of electron 49.9999862 magnetization
augmentation part 2.0303928 magnetization
Broyden mixing:
rms(total) = 0.45949E-03 rms(broyden)= 0.45932E-03
rms(prec ) = 0.60870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
7.6863 4.4105 2.7035 2.4490 1.7672 1.4594 0.9947 0.9947 1.0805 1.0805
0.9267 0.9267 0.9495 0.9495 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.37512716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23679288
PAW double counting = 5574.06261235 -5512.53749328
entropy T*S EENTRO = 0.02528761
eigenvalues EBANDS = -561.81479852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17657078 eV
energy without entropy = -90.20185839 energy(sigma->0) = -90.18499998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2909421E-04 (-0.5074659E-06)
number of electron 49.9999862 magnetization
augmentation part 2.0303119 magnetization
Broyden mixing:
rms(total) = 0.30105E-03 rms(broyden)= 0.30095E-03
rms(prec ) = 0.36307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
7.7885 4.4139 2.6481 1.9733 1.9733 1.8176 1.0806 1.0806 1.1590 1.1590
0.8958 0.8958 1.0838 1.0838 0.8698 0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.38109529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23735865
PAW double counting = 5574.44872514 -5512.92381268
entropy T*S EENTRO = 0.02528823
eigenvalues EBANDS = -561.80921927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17659987 eV
energy without entropy = -90.20188810 energy(sigma->0) = -90.18502928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1274420E-04 (-0.8443194E-06)
number of electron 49.9999862 magnetization
augmentation part 2.0302453 magnetization
Broyden mixing:
rms(total) = 0.57053E-03 rms(broyden)= 0.57030E-03
rms(prec ) = 0.71083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9455
7.9072 4.6178 2.8568 2.4053 2.4053 1.4825 1.4825 1.0324 1.0324 1.1602
1.1602 0.8969 0.8969 1.0222 0.8803 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.38580140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23768230
PAW double counting = 5574.24347445 -5512.71872135
entropy T*S EENTRO = 0.02528885
eigenvalues EBANDS = -561.80469081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17661262 eV
energy without entropy = -90.20190147 energy(sigma->0) = -90.18504223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2962358E-05 (-0.1964618E-06)
number of electron 49.9999862 magnetization
augmentation part 2.0302453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.59100414
-Hartree energ DENC = -2984.37765796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23726999
PAW double counting = 5573.82031956 -5512.29546894
entropy T*S EENTRO = 0.02528823
eigenvalues EBANDS = -561.81252181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17661558 eV
energy without entropy = -90.20190381 energy(sigma->0) = -90.18504499
--------------------------------------------------------------------------------------------------------
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 -79.5711 2 -79.7922 3 -79.6458 4 -79.5440 5 -93.1044
6 -93.2444 7 -92.9119 8 -92.9871 9 -39.6358 10 -39.6729
11 -39.6114 12 -39.5322 13 -39.3654 14 -39.4844 15 -39.9960
16 -39.8726 17 -39.8964 18 -43.8295
E-fermi : -5.6575 XC(G=0): -2.6287 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1918 2.00000
2 -23.9443 2.00000
3 -23.6563 2.00000
4 -23.2908 2.00000
5 -13.9589 2.00000
6 -13.4257 2.00000
7 -12.4540 2.00000
8 -11.4034 2.00000
9 -10.6144 2.00000
10 -9.7831 2.00000
11 -9.6261 2.00000
12 -9.2187 2.00000
13 -8.8904 2.00000
14 -8.7080 2.00000
15 -8.5011 2.00000
16 -8.0473 2.00000
17 -7.8591 2.00000
18 -7.6610 2.00000
19 -7.2017 2.00000
20 -7.0124 2.00000
21 -6.8024 2.00000
22 -6.5816 2.00000
23 -6.3284 2.00002
24 -5.9298 2.06616
25 -5.8011 1.93194
26 -0.0641 0.00000
27 0.0067 0.00000
28 0.4236 0.00000
29 0.5589 0.00000
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31 1.2151 0.00000
32 1.3703 0.00000
33 1.4872 0.00000
34 1.5617 0.00000
35 1.7008 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9449 2.00000
3 -23.6567 2.00000
4 -23.2913 2.00000
5 -13.9591 2.00000
6 -13.4260 2.00000
7 -12.4546 2.00000
8 -11.4036 2.00000
9 -10.6142 2.00000
10 -9.7834 2.00000
11 -9.6256 2.00000
12 -9.2209 2.00000
13 -8.8909 2.00000
14 -8.7096 2.00000
15 -8.5010 2.00000
16 -8.0463 2.00000
17 -7.8600 2.00000
18 -7.6612 2.00000
19 -7.2024 2.00000
20 -7.0136 2.00000
21 -6.8022 2.00000
22 -6.5860 2.00000
23 -6.3283 2.00002
24 -5.9279 2.06674
25 -5.8064 1.94879
26 -0.0207 0.00000
27 0.2161 0.00000
28 0.3998 0.00000
29 0.6052 0.00000
30 0.8533 0.00000
31 1.0066 0.00000
32 1.2354 0.00000
33 1.3768 0.00000
34 1.5115 0.00000
35 1.5863 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1924 2.00000
2 -23.9448 2.00000
3 -23.6568 2.00000
4 -23.2913 2.00000
5 -13.9581 2.00000
6 -13.4262 2.00000
7 -12.4570 2.00000
8 -11.4043 2.00000
9 -10.6085 2.00000
10 -9.7841 2.00000
11 -9.6341 2.00000
12 -9.2186 2.00000
13 -8.8890 2.00000
14 -8.7071 2.00000
15 -8.5022 2.00000
16 -8.0441 2.00000
17 -7.8636 2.00000
18 -7.6636 2.00000
19 -7.2022 2.00000
20 -7.0089 2.00000
21 -6.8054 2.00000
22 -6.5777 2.00000
23 -6.3340 2.00002
24 -5.9317 2.06554
25 -5.7967 1.91684
26 -0.0124 0.00000
27 0.0628 0.00000
28 0.4849 0.00000
29 0.5679 0.00000
30 0.7884 0.00000
31 0.9822 0.00000
32 1.2644 0.00000
33 1.3622 0.00000
34 1.5763 0.00000
35 1.7657 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9449 2.00000
3 -23.6567 2.00000
4 -23.2914 2.00000
5 -13.9590 2.00000
6 -13.4260 2.00000
7 -12.4544 2.00000
8 -11.4040 2.00000
9 -10.6146 2.00000
10 -9.7838 2.00000
11 -9.6265 2.00000
12 -9.2193 2.00000
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14 -8.7084 2.00000
15 -8.5017 2.00000
16 -8.0478 2.00000
17 -7.8595 2.00000
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19 -7.2011 2.00000
20 -7.0134 2.00000
21 -6.8035 2.00000
22 -6.5823 2.00000
23 -6.3293 2.00002
24 -5.9301 2.06608
25 -5.8024 1.93619
26 -0.0600 0.00000
27 0.0631 0.00000
28 0.5384 0.00000
29 0.6311 0.00000
30 0.6976 0.00000
31 1.1923 0.00000
32 1.2191 0.00000
33 1.4214 0.00000
34 1.6133 0.00000
35 1.6899 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1924 2.00000
2 -23.9449 2.00000
3 -23.6567 2.00000
4 -23.2912 2.00000
5 -13.9580 2.00000
6 -13.4262 2.00000
7 -12.4571 2.00000
8 -11.4040 2.00000
9 -10.6081 2.00000
10 -9.7838 2.00000
11 -9.6332 2.00000
12 -9.2204 2.00000
13 -8.8889 2.00000
14 -8.7081 2.00000
15 -8.5016 2.00000
16 -8.0426 2.00000
17 -7.8639 2.00000
18 -7.6630 2.00000
19 -7.2022 2.00000
20 -7.0094 2.00000
21 -6.8045 2.00000
22 -6.5815 2.00000
23 -6.3332 2.00002
24 -5.9290 2.06641
25 -5.8013 1.93271
26 0.0359 0.00000
27 0.2624 0.00000
28 0.4444 0.00000
29 0.6382 0.00000
30 0.7910 0.00000
31 0.9020 0.00000
32 1.1909 0.00000
33 1.2871 0.00000
34 1.4352 0.00000
35 1.5071 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1924 2.00000
2 -23.9449 2.00000
3 -23.6566 2.00000
4 -23.2913 2.00000
5 -13.9581 2.00000
6 -13.4262 2.00000
7 -12.4569 2.00000
8 -11.4042 2.00000
9 -10.6085 2.00000
10 -9.7844 2.00000
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12 -9.2187 2.00000
13 -8.8890 2.00000
14 -8.7069 2.00000
15 -8.5022 2.00000
16 -8.0440 2.00000
17 -7.8635 2.00000
18 -7.6637 2.00000
19 -7.2010 2.00000
20 -7.0092 2.00000
21 -6.8056 2.00000
22 -6.5777 2.00000
23 -6.3341 2.00002
24 -5.9312 2.06571
25 -5.7973 1.91900
26 -0.0061 0.00000
27 0.0815 0.00000
28 0.5275 0.00000
29 0.6528 0.00000
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31 0.9833 0.00000
32 1.2111 0.00000
33 1.2841 0.00000
34 1.4423 0.00000
35 1.5514 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1925 2.00000
2 -23.9448 2.00000
3 -23.6567 2.00000
4 -23.2913 2.00000
5 -13.9591 2.00000
6 -13.4260 2.00000
7 -12.4545 2.00000
8 -11.4036 2.00000
9 -10.6140 2.00000
10 -9.7836 2.00000
11 -9.6256 2.00000
12 -9.2212 2.00000
13 -8.8906 2.00000
14 -8.7094 2.00000
15 -8.5013 2.00000
16 -8.0462 2.00000
17 -7.8601 2.00000
18 -7.6611 2.00000
19 -7.2011 2.00000
20 -7.0139 2.00000
21 -6.8023 2.00000
22 -6.5860 2.00000
23 -6.3286 2.00002
24 -5.9270 2.06701
25 -5.8071 1.95091
26 -0.0222 0.00000
27 0.2383 0.00000
28 0.4806 0.00000
29 0.7650 0.00000
30 0.8536 0.00000
31 0.9014 0.00000
32 1.1452 0.00000
33 1.3563 0.00000
34 1.3714 0.00000
35 1.6203 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1920 2.00000
2 -23.9445 2.00000
3 -23.6562 2.00000
4 -23.2909 2.00000
5 -13.9579 2.00000
6 -13.4260 2.00000
7 -12.4569 2.00000
8 -11.4035 2.00000
9 -10.6076 2.00000
10 -9.7838 2.00000
11 -9.6330 2.00000
12 -9.2202 2.00000
13 -8.8884 2.00000
14 -8.7076 2.00000
15 -8.5014 2.00000
16 -8.0420 2.00000
17 -7.8635 2.00000
18 -7.6626 2.00000
19 -7.2005 2.00000
20 -7.0090 2.00000
21 -6.8039 2.00000
22 -6.5809 2.00000
23 -6.3333 2.00002
24 -5.9277 2.06681
25 -5.8014 1.93302
26 0.0394 0.00000
27 0.2610 0.00000
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30 0.9500 0.00000
31 1.0618 0.00000
32 1.1204 0.00000
33 1.1608 0.00000
34 1.3200 0.00000
35 1.5889 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
13.658 -16.734 -0.050 -0.025 0.011 0.062 0.032 -0.014
-16.734 20.533 0.063 0.032 -0.014 -0.080 -0.041 0.018
-0.050 0.063 -10.246 0.009 -0.044 12.656 -0.012 0.059
-0.025 0.032 0.009 -10.222 0.050 -0.012 12.623 -0.067
0.011 -0.014 -0.044 0.050 -10.317 0.059 -0.067 12.751
0.062 -0.080 12.656 -0.012 0.059 -15.552 0.016 -0.080
0.032 -0.041 -0.012 12.623 -0.067 0.016 -15.508 0.091
-0.014 0.018 0.059 -0.067 12.751 -0.080 0.091 -15.679
total augmentation occupancy for first ion, spin component: 1
2.978 0.555 0.169 0.087 -0.041 0.069 0.035 -0.017
0.555 0.137 0.164 0.083 -0.038 0.032 0.017 -0.008
0.169 0.164 2.272 -0.021 0.087 0.297 -0.013 0.062
0.087 0.083 -0.021 2.258 -0.090 -0.013 0.269 -0.069
-0.041 -0.038 0.087 -0.090 2.422 0.062 -0.069 0.397
0.069 0.032 0.297 -0.013 0.062 0.043 -0.004 0.018
0.035 0.017 -0.013 0.269 -0.069 -0.004 0.037 -0.019
-0.017 -0.008 0.062 -0.069 0.397 0.018 -0.019 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 355.63074 1192.77749 -534.81932 -56.61983 -102.28171 -482.03580
Hartree 1096.29306 1554.25577 333.80659 -52.24434 -73.81806 -345.69986
E(xc) -204.00062 -202.97437 -204.27635 0.09520 -0.05221 -0.31756
Local -2045.05617 -3283.00674 -395.57132 113.09227 172.67254 817.93208
n-local 15.70374 16.42217 16.83135 -0.34544 -0.07674 0.92053
augment 8.05776 5.48301 8.02229 -0.27428 0.15649 0.27673
Kinetic 762.47402 705.22705 764.09438 -2.85044 2.16904 8.58705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3644154 -4.2825665 -4.3793251 0.8531428 -1.2306468 -0.3368254
in kB -5.3903901 -6.8614310 -7.0164555 1.3668860 -1.9717144 -0.5396540
external PRESSURE = -6.4227588 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
-----------------------------------------------------------------------------------------------
-.597E+02 0.194E+03 0.802E+02 0.644E+02 -.215E+03 -.905E+02 -.461E+01 0.208E+02 0.104E+02 -.110E-03 -.472E-04 0.378E-04
-.833E+02 -.632E+02 0.206E+02 0.692E+02 0.610E+02 -.100E+02 0.144E+02 0.187E+01 -.104E+02 -.119E-02 0.826E-05 0.894E-03
0.728E+02 0.711E+02 -.168E+03 -.694E+02 -.760E+02 0.184E+03 -.351E+01 0.428E+01 -.154E+02 0.857E-04 0.528E-04 0.999E-04
0.157E+03 -.878E+02 0.117E+03 -.173E+03 0.634E+02 -.142E+03 0.160E+02 0.246E+02 0.255E+02 0.258E-03 -.394E-03 -.529E-04
0.980E+02 0.150E+03 -.923E+01 -.100E+03 -.153E+03 0.898E+01 0.228E+01 0.342E+01 0.252E+00 -.251E-03 -.276E-03 0.939E-04
-.168E+03 0.539E+02 0.548E+02 0.171E+03 -.556E+02 -.553E+02 -.355E+01 0.125E+01 0.558E+00 -.684E-03 0.243E-02 0.273E-03
0.704E+02 -.847E+02 -.149E+03 -.707E+02 0.870E+02 0.152E+03 0.205E+00 -.217E+01 -.256E+01 0.813E-04 0.355E-03 -.527E-04
-.599E+02 -.149E+03 0.564E+02 0.608E+02 0.152E+03 -.581E+02 -.109E+01 -.272E+01 0.172E+01 -.327E-03 -.229E-02 0.660E-03
0.660E+01 0.418E+02 -.313E+02 -.647E+01 -.442E+02 0.334E+02 -.145E+00 0.242E+01 -.208E+01 -.157E-04 -.417E-04 0.333E-04
0.398E+02 0.228E+02 0.303E+02 -.421E+02 -.232E+02 -.325E+02 0.221E+01 0.508E+00 0.222E+01 0.133E-04 -.122E-04 0.144E-04
-.284E+02 0.131E+02 0.445E+02 0.293E+02 -.134E+02 -.469E+02 -.109E+01 0.558E+00 0.278E+01 -.146E-04 0.377E-04 -.205E-04
-.438E+02 0.135E+02 -.251E+02 0.457E+02 -.138E+02 0.269E+02 -.213E+01 0.586E+00 -.208E+01 -.293E-04 0.857E-04 0.205E-04
0.410E+02 -.957E+01 -.344E+02 -.436E+02 0.970E+01 0.359E+02 0.268E+01 -.181E+00 -.161E+01 0.128E-04 0.775E-05 0.347E-04
-.199E+02 -.280E+02 -.432E+02 0.222E+02 0.295E+02 0.447E+02 -.229E+01 -.134E+01 -.163E+01 0.162E-04 0.124E-04 -.322E-05
0.439E+01 -.403E+02 -.958E+01 -.605E+01 0.419E+02 0.110E+02 0.180E+01 -.179E+01 -.145E+01 0.480E-05 -.516E-04 0.331E-04
-.501E+00 -.172E+02 0.463E+02 -.240E-01 0.176E+02 -.494E+02 0.718E+00 -.774E-01 0.306E+01 -.248E-04 -.744E-04 0.328E-04
-.378E+02 -.253E+02 -.503E+01 0.407E+02 0.264E+02 0.573E+01 -.278E+01 -.109E+01 -.930E+00 -.639E-04 -.804E-04 0.286E-04
-.543E+01 -.987E+02 0.167E+02 0.780E+01 0.106E+03 -.177E+02 -.242E+01 -.767E+01 0.902E+00 0.186E-04 -.136E-03 0.281E-04
-----------------------------------------------------------------------------------------------
-.166E+02 -.433E+02 -.932E+01 0.488E-13 -.142E-13 0.213E-13 0.166E+02 0.433E+02 0.930E+01 -.222E-02 -.410E-03 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74781 2.30389 4.85118 0.037191 0.604352 0.088761
5.34897 4.94948 4.76022 0.271919 -0.323131 0.146232
3.02540 3.64076 6.53426 -0.058025 -0.627423 -0.344948
2.37692 5.84850 5.13685 -0.067809 0.170378 0.232608
3.30211 2.27248 5.66062 0.220510 0.074073 0.007753
5.95214 3.42023 4.59207 0.059551 -0.457841 0.075277
2.59430 5.21005 6.65566 -0.118436 0.129728 0.236248
5.47681 6.54376 4.35867 -0.142548 -0.021250 0.020471
3.36352 1.14609 6.62383 -0.016195 -0.052116 0.065364
2.25344 2.04106 4.63171 -0.114065 0.095436 0.035225
6.49579 3.16638 3.20124 -0.200432 0.213902 0.359643
7.01958 3.14998 5.63037 -0.244845 0.236493 -0.260248
1.31484 5.29234 7.42366 0.065743 -0.058628 -0.080093
3.69012 5.88172 7.41745 -0.044758 0.148426 -0.122824
4.48816 7.41537 5.09549 0.129889 -0.224220 -0.063358
5.16067 6.61079 2.90525 0.193983 0.260577 -0.056043
6.81265 7.05859 4.77627 0.071574 -0.002686 -0.225106
2.67763 6.77370 5.05580 -0.043247 -0.166069 -0.114961
-----------------------------------------------------------------------------------
total drift: -0.004721 -0.003279 -0.014443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1766155790 eV
energy without entropy= -90.2019038126 energy(sigma->0) = -90.18504499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.953 0.005 4.199
2 1.233 2.970 0.005 4.208
3 1.233 2.980 0.005 4.218
4 1.248 2.939 0.011 4.197
5 0.671 0.950 0.300 1.920
6 0.667 0.931 0.289 1.888
7 0.674 0.961 0.301 1.936
8 0.686 0.970 0.203 1.860
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.67 1.12 25.95
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.849
User time (sec): 160.994
System time (sec): 0.856
Elapsed time (sec): 162.170
Maximum memory used (kb): 892480.
Average memory used (kb): N/A
Minor page faults: 128424
Major page faults: 0
Voluntary context switches: 5613