iterations/neb0_image07_iter93_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 00:48:57
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 0.471 0.221 0.490- 6 1.65 5 1.65
2 0.557 0.464 0.403- 8 1.64 6 1.64
3 0.327 0.353 0.680- 7 1.65 5 1.65
4 0.370 0.586 0.547- 7 1.65 8 1.66
5 0.331 0.223 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.678- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.64 4 1.66
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.231 0.483- 5 1.50
11 0.660 0.256 0.322- 6 1.48
12 0.694 0.321 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.569 0.804- 7 1.48
15 0.352 0.822 0.427- 18 0.76
16 0.483 0.683 0.324- 8 1.49
17 0.606 0.683 0.535- 8 1.50
18 0.308 0.780 0.472- 15 0.76
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)
0.470587930 0.221298930 0.490064380
0.556568890 0.464420690 0.402916740
0.326813350 0.353153960 0.679886140
0.369732200 0.586012640 0.547006390
0.331210860 0.223384840 0.577821990
0.600130780 0.312487040 0.445145180
0.298305840 0.515544460 0.677838860
0.503802090 0.610858570 0.453118770
0.326893920 0.100306280 0.661936220
0.215819180 0.230822500 0.482606290
0.659691860 0.255714330 0.322198080
0.693970010 0.320792850 0.560295010
0.152134070 0.541113600 0.667997430
0.354893400 0.569246150 0.804099350
0.351943910 0.821682150 0.426571360
0.483491020 0.682636960 0.324086060
0.605720830 0.683427210 0.535451620
0.308375990 0.779614800 0.472018060
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)
0.47058793 0.22129893 0.49006438
0.55656889 0.46442069 0.40291674
0.32681335 0.35315396 0.67988614
0.36973220 0.58601264 0.54700639
0.33121086 0.22338484 0.57782199
0.60013078 0.31248704 0.44514518
0.29830584 0.51554446 0.67783886
0.50380209 0.61085857 0.45311877
0.32689392 0.10030628 0.66193622
0.21581918 0.23082250 0.48260629
0.65969186 0.25571433 0.32219808
0.69397001 0.32079285 0.56029501
0.15213407 0.54111360 0.66799743
0.35489340 0.56924615 0.80409935
0.35194391 0.82168215 0.42657136
0.48349102 0.68263696 0.32408606
0.60572083 0.68342721 0.53545162
0.30837599 0.77961480 0.47201806
position of ions in cartesian coordinates (Angst):
4.70587930 2.21298930 4.90064380
5.56568890 4.64420690 4.02916740
3.26813350 3.53153960 6.79886140
3.69732200 5.86012640 5.47006390
3.31210860 2.23384840 5.77821990
6.00130780 3.12487040 4.45145180
2.98305840 5.15544460 6.77838860
5.03802090 6.10858570 4.53118770
3.26893920 1.00306280 6.61936220
2.15819180 2.30822500 4.82606290
6.59691860 2.55714330 3.22198080
6.93970010 3.20792850 5.60295010
1.52134070 5.41113600 6.67997430
3.54893400 5.69246150 8.04099350
3.51943910 8.21682150 4.26571360
4.83491020 6.82636960 3.24086060
6.05720830 6.83427210 5.35451620
3.08375990 7.79614800 4.72018060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3764077E+03 (-0.1427445E+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 = 1105.19451317
-Hartree energ DENC = -2896.58426903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29000402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00257484
eigenvalues EBANDS = -265.21481604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.40767527 eV
energy without entropy = 376.41025011 energy(sigma->0) = 376.40853355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3730250E+03 (-0.3610377E+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 = 1105.19451317
-Hartree energ DENC = -2896.58426903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29000402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00633611
eigenvalues EBANDS = -638.24868919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38271307 eV
energy without entropy = 3.37637696 energy(sigma->0) = 3.38060103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9971123E+02 (-0.9938033E+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 = 1105.19451317
-Hartree energ DENC = -2896.58426903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29000402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01503956
eigenvalues EBANDS = -737.96861924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.32851353 eV
energy without entropy = -96.34355309 energy(sigma->0) = -96.33352672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4532939E+01 (-0.4522214E+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 = 1105.19451317
-Hartree energ DENC = -2896.58426903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29000402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01996399
eigenvalues EBANDS = -742.50648289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86145276 eV
energy without entropy = -100.88141674 energy(sigma->0) = -100.86810742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9110720E-01 (-0.9106945E-01)
number of electron 50.0000054 magnetization
augmentation part 2.6958687 magnetization
Broyden mixing:
rms(total) = 0.22608E+01 rms(broyden)= 0.22599E+01
rms(prec ) = 0.27629E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -2896.58426903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29000402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01960170
eigenvalues EBANDS = -742.59722781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95255995 eV
energy without entropy = -100.97216165 energy(sigma->0) = -100.95909385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8587393E+01 (-0.3070903E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1279423 magnetization
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11832E+01
rms(prec ) = 0.13156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -2998.25475692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05294343
PAW double counting = 3146.06943180 -3084.44879615
entropy T*S EENTRO = 0.01897276
eigenvalues EBANDS = -637.63262614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36516685 eV
energy without entropy = -92.38413961 energy(sigma->0) = -92.37149111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8565596E+00 (-0.1662143E+00)
number of electron 50.0000045 magnetization
augmentation part 2.0414815 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48053E+00
rms(prec ) = 0.58540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1145 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3024.69686053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19531659
PAW double counting = 4844.40972734 -4782.90961266
entropy T*S EENTRO = 0.01627689
eigenvalues EBANDS = -612.35311923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50860723 eV
energy without entropy = -91.52488412 energy(sigma->0) = -91.51403286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3804386E+00 (-0.5619810E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0611786 magnetization
Broyden mixing:
rms(total) = 0.16239E+00 rms(broyden)= 0.16238E+00
rms(prec ) = 0.22253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.1851 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3040.49214913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48548314
PAW double counting = 5605.15238852 -5543.66037932
entropy T*S EENTRO = 0.01459665
eigenvalues EBANDS = -597.45777289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12816868 eV
energy without entropy = -91.14276532 energy(sigma->0) = -91.13303423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8388995E-01 (-0.1316974E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0627843 magnetization
Broyden mixing:
rms(total) = 0.42521E-01 rms(broyden)= 0.42500E-01
rms(prec ) = 0.86366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
2.4653 1.0938 1.0938 1.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3056.43768925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48145055
PAW double counting = 5901.24292594 -5839.80503791
entropy T*S EENTRO = 0.01446150
eigenvalues EBANDS = -582.37005392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04427873 eV
energy without entropy = -91.05874023 energy(sigma->0) = -91.04909923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9404748E-02 (-0.4684235E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0523491 magnetization
Broyden mixing:
rms(total) = 0.30617E-01 rms(broyden)= 0.30605E-01
rms(prec ) = 0.53359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
2.4610 2.4610 0.9347 1.1402 1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3066.70593445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88576025
PAW double counting = 5916.68184948 -5855.25805564
entropy T*S EENTRO = 0.01460905
eigenvalues EBANDS = -572.48276704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03487398 eV
energy without entropy = -91.04948303 energy(sigma->0) = -91.03974366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4566893E-02 (-0.1184790E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0590379 magnetization
Broyden mixing:
rms(total) = 0.13693E-01 rms(broyden)= 0.13685E-01
rms(prec ) = 0.29554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.7975 2.1538 1.7472 0.9336 1.1431 1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3067.83634436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78817845
PAW double counting = 5831.25623225 -5769.78669632
entropy T*S EENTRO = 0.01449129
eigenvalues EBANDS = -571.30496656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03944087 eV
energy without entropy = -91.05393217 energy(sigma->0) = -91.04427130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3226810E-02 (-0.3620707E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0612548 magnetization
Broyden mixing:
rms(total) = 0.14602E-01 rms(broyden)= 0.14600E-01
rms(prec ) = 0.22531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
3.4617 2.6555 1.8293 1.0175 1.0175 1.1364 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3070.60309896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86864903
PAW double counting = 5843.90056453 -5782.42316622
entropy T*S EENTRO = 0.01446822
eigenvalues EBANDS = -568.62974864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04266768 eV
energy without entropy = -91.05713590 energy(sigma->0) = -91.04749042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3702526E-02 (-0.2696783E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0568530 magnetization
Broyden mixing:
rms(total) = 0.55307E-02 rms(broyden)= 0.55237E-02
rms(prec ) = 0.99289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
4.2794 2.5429 2.2427 1.1253 1.1253 1.0260 1.0260 1.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3072.33661480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89628468
PAW double counting = 5849.94645792 -5788.47434212
entropy T*S EENTRO = 0.01451745
eigenvalues EBANDS = -566.92233771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04637021 eV
energy without entropy = -91.06088766 energy(sigma->0) = -91.05120936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2541220E-02 (-0.5802046E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0561934 magnetization
Broyden mixing:
rms(total) = 0.57291E-02 rms(broyden)= 0.57282E-02
rms(prec ) = 0.80600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
5.3113 2.6277 2.4466 1.5534 0.9173 1.0846 1.0846 1.0404 1.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.12708565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91841076
PAW double counting = 5860.86601137 -5799.39526963
entropy T*S EENTRO = 0.01451352
eigenvalues EBANDS = -566.15515617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04891143 eV
energy without entropy = -91.06342495 energy(sigma->0) = -91.05374927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2612126E-02 (-0.3285645E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0567639 magnetization
Broyden mixing:
rms(total) = 0.31034E-02 rms(broyden)= 0.31030E-02
rms(prec ) = 0.43972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
6.3255 2.7867 2.4294 2.0494 1.0991 1.0991 0.9466 0.9466 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.30312851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91380124
PAW double counting = 5856.88232319 -5795.41231055
entropy T*S EENTRO = 0.01451385
eigenvalues EBANDS = -565.97638714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05152356 eV
energy without entropy = -91.06603741 energy(sigma->0) = -91.05636151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9750216E-03 (-0.3025705E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0582776 magnetization
Broyden mixing:
rms(total) = 0.25272E-02 rms(broyden)= 0.25253E-02
rms(prec ) = 0.33509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0547
6.7526 3.3384 2.6102 2.0122 1.4971 1.1315 1.1315 1.1436 1.1436 0.9206
0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.10225118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89727929
PAW double counting = 5849.97976707 -5788.50681693
entropy T*S EENTRO = 0.01450411
eigenvalues EBANDS = -566.16464530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05249858 eV
energy without entropy = -91.06700268 energy(sigma->0) = -91.05733328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5864398E-03 (-0.1040778E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0577931 magnetization
Broyden mixing:
rms(total) = 0.10769E-02 rms(broyden)= 0.10760E-02
rms(prec ) = 0.13925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0323
7.1517 3.6106 2.6287 2.1679 1.7978 1.1008 1.1008 1.1081 1.1081 0.9157
0.9157 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.14211584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89945449
PAW double counting = 5853.03903011 -5791.56694605
entropy T*S EENTRO = 0.01450188
eigenvalues EBANDS = -566.12667397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05308502 eV
energy without entropy = -91.06758689 energy(sigma->0) = -91.05791898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1317958E-03 (-0.1946362E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0576625 magnetization
Broyden mixing:
rms(total) = 0.69590E-03 rms(broyden)= 0.69579E-03
rms(prec ) = 0.91629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0962
7.5567 4.0972 2.5955 2.4627 1.9584 1.1548 1.1548 1.1733 1.1733 1.0325
1.0325 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.13012925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89924953
PAW double counting = 5853.52809782 -5792.05608658
entropy T*S EENTRO = 0.01450641
eigenvalues EBANDS = -566.13851910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05321681 eV
energy without entropy = -91.06772322 energy(sigma->0) = -91.05805228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.9897653E-04 (-0.2554051E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0574400 magnetization
Broyden mixing:
rms(total) = 0.48075E-03 rms(broyden)= 0.48006E-03
rms(prec ) = 0.64153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
7.6449 4.2561 2.6124 2.6124 1.8209 1.1481 1.1481 1.3467 1.1682 1.1682
0.9245 0.9245 0.8919 0.5988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.12058086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89924661
PAW double counting = 5853.75049842 -5792.27880278
entropy T*S EENTRO = 0.01451419
eigenvalues EBANDS = -566.14785574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05331579 eV
energy without entropy = -91.06782998 energy(sigma->0) = -91.05815385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1584192E-04 (-0.4767104E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0575270 magnetization
Broyden mixing:
rms(total) = 0.44884E-03 rms(broyden)= 0.44878E-03
rms(prec ) = 0.57411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9808
7.7331 4.5114 2.6166 2.6166 1.6610 1.6610 0.9715 0.9715 1.1131 1.1131
1.0449 1.0449 0.9396 0.9396 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.10049734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89796709
PAW double counting = 5853.35569989 -5791.88371507
entropy T*S EENTRO = 0.01451065
eigenvalues EBANDS = -566.16696121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05333163 eV
energy without entropy = -91.06784228 energy(sigma->0) = -91.05816851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1022652E-04 (-0.2514526E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0576058 magnetization
Broyden mixing:
rms(total) = 0.20271E-03 rms(broyden)= 0.20250E-03
rms(prec ) = 0.25969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.8658 4.7697 2.7290 2.7290 2.0004 2.0004 1.0315 1.0315 1.0430 1.0430
1.1153 1.1153 0.9275 0.9275 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.09821096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89779309
PAW double counting = 5853.38791471 -5791.91584976
entropy T*S EENTRO = 0.01450700
eigenvalues EBANDS = -566.16916030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05334186 eV
energy without entropy = -91.06784886 energy(sigma->0) = -91.05817752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1190671E-04 (-0.2284369E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0575906 magnetization
Broyden mixing:
rms(total) = 0.10028E-03 rms(broyden)= 0.10013E-03
rms(prec ) = 0.12310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.9482 5.0244 2.9407 2.7214 2.2113 1.9911 1.0504 1.0504 1.1262 1.1262
1.1563 1.1563 1.0043 1.0043 0.9437 0.9437 0.7865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.10732380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89834671
PAW double counting = 5853.62981410 -5792.15788280
entropy T*S EENTRO = 0.01450648
eigenvalues EBANDS = -566.16047882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05335376 eV
energy without entropy = -91.06786025 energy(sigma->0) = -91.05818926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1619941E-05 (-0.4442933E-07)
number of electron 50.0000045 magnetization
augmentation part 2.0575906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.19451317
-Hartree energ DENC = -3073.10956641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89850028
PAW double counting = 5853.59787780 -5792.12595809
entropy T*S EENTRO = 0.01450703
eigenvalues EBANDS = -566.15838035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05335538 eV
energy without entropy = -91.06786241 energy(sigma->0) = -91.05819106
--------------------------------------------------------------------------------------------------------
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 -79.6835 2 -79.6352 3 -79.7226 4 -79.7552 5 -93.1686
6 -93.0768 7 -93.2033 8 -93.1811 9 -39.6741 10 -39.6392
11 -39.6779 12 -39.6509 13 -39.7380 14 -39.7320 15 -40.3578
16 -39.6494 17 -39.6575 18 -40.4448
E-fermi : -5.7224 XC(G=0): -2.5821 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3138 2.00000
2 -23.7937 2.00000
3 -23.7661 2.00000
4 -23.2254 2.00000
5 -14.2729 2.00000
6 -13.0689 2.00000
7 -12.9983 2.00000
8 -11.0433 2.00000
9 -10.4361 2.00000
10 -9.8813 2.00000
11 -9.5718 2.00000
12 -9.2618 2.00000
13 -9.1404 2.00000
14 -8.9179 2.00000
15 -8.5615 2.00000
16 -8.4760 2.00000
17 -8.0135 2.00000
18 -7.6356 2.00000
19 -7.5962 2.00000
20 -7.1446 2.00000
21 -6.9426 2.00000
22 -6.7286 2.00000
23 -6.1984 2.00390
24 -6.1892 2.00471
25 -5.8867 1.99069
26 0.1570 0.00000
27 0.3276 0.00000
28 0.4361 0.00000
29 0.6055 0.00000
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31 1.3125 0.00000
32 1.4375 0.00000
33 1.4769 0.00000
34 1.5738 0.00000
35 1.7221 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7942 2.00000
3 -23.7665 2.00000
4 -23.2259 2.00000
5 -14.2731 2.00000
6 -13.0693 2.00000
7 -12.9986 2.00000
8 -11.0440 2.00000
9 -10.4352 2.00000
10 -9.8816 2.00000
11 -9.5730 2.00000
12 -9.2623 2.00000
13 -9.1415 2.00000
14 -8.9180 2.00000
15 -8.5616 2.00000
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17 -8.0139 2.00000
18 -7.6364 2.00000
19 -7.5973 2.00000
20 -7.1456 2.00000
21 -6.9436 2.00000
22 -6.7299 2.00000
23 -6.1960 2.00409
24 -6.1891 2.00472
25 -5.8927 2.00421
26 0.2603 0.00000
27 0.3762 0.00000
28 0.4682 0.00000
29 0.6537 0.00000
30 0.7839 0.00000
31 0.9571 0.00000
32 1.3673 0.00000
33 1.5356 0.00000
34 1.5804 0.00000
35 1.7283 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3142 2.00000
2 -23.7942 2.00000
3 -23.7666 2.00000
4 -23.2258 2.00000
5 -14.2722 2.00000
6 -13.0717 2.00000
7 -12.9987 2.00000
8 -11.0414 2.00000
9 -10.4146 2.00000
10 -9.9003 2.00000
11 -9.5865 2.00000
12 -9.2872 2.00000
13 -9.1399 2.00000
14 -8.9150 2.00000
15 -8.5144 2.00000
16 -8.4690 2.00000
17 -8.0380 2.00000
18 -7.6232 2.00000
19 -7.5968 2.00000
20 -7.1494 2.00000
21 -6.9375 2.00000
22 -6.7450 2.00000
23 -6.2076 2.00321
24 -6.1907 2.00457
25 -5.8811 1.97666
26 0.2275 0.00000
27 0.4212 0.00000
28 0.4827 0.00000
29 0.6109 0.00000
30 0.8887 0.00000
31 1.1751 0.00000
32 1.2701 0.00000
33 1.5015 0.00000
34 1.5687 0.00000
35 1.6951 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3142 2.00000
2 -23.7943 2.00000
3 -23.7665 2.00000
4 -23.2258 2.00000
5 -14.2731 2.00000
6 -13.0692 2.00000
7 -12.9986 2.00000
8 -11.0439 2.00000
9 -10.4361 2.00000
10 -9.8818 2.00000
11 -9.5722 2.00000
12 -9.2623 2.00000
13 -9.1413 2.00000
14 -8.9184 2.00000
15 -8.5620 2.00000
16 -8.4755 2.00000
17 -8.0147 2.00000
18 -7.6363 2.00000
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20 -7.1459 2.00000
21 -6.9414 2.00000
22 -6.7297 2.00000
23 -6.1988 2.00386
24 -6.1914 2.00450
25 -5.8887 1.99523
26 0.2394 0.00000
27 0.3964 0.00000
28 0.5326 0.00000
29 0.5855 0.00000
30 0.7691 0.00000
31 0.8710 0.00000
32 1.3421 0.00000
33 1.5344 0.00000
34 1.6579 0.00000
35 1.7833 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7943 2.00000
3 -23.7664 2.00000
4 -23.2259 2.00000
5 -14.2722 2.00000
6 -13.0719 2.00000
7 -12.9987 2.00000
8 -11.0413 2.00000
9 -10.4134 2.00000
10 -9.9000 2.00000
11 -9.5874 2.00000
12 -9.2872 2.00000
13 -9.1406 2.00000
14 -8.9147 2.00000
15 -8.5137 2.00000
16 -8.4699 2.00000
17 -8.0379 2.00000
18 -7.6233 2.00000
19 -7.5969 2.00000
20 -7.1494 2.00000
21 -6.9379 2.00000
22 -6.7451 2.00000
23 -6.2065 2.00328
24 -6.1878 2.00485
25 -5.8865 1.99013
26 0.2995 0.00000
27 0.5195 0.00000
28 0.5564 0.00000
29 0.6533 0.00000
30 0.8943 0.00000
31 0.9469 0.00000
32 1.2759 0.00000
33 1.4296 0.00000
34 1.4506 0.00000
35 1.6060 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3140 2.00000
2 -23.7943 2.00000
3 -23.7665 2.00000
4 -23.2258 2.00000
5 -14.2722 2.00000
6 -13.0717 2.00000
7 -12.9986 2.00000
8 -11.0415 2.00000
9 -10.4143 2.00000
10 -9.9004 2.00000
11 -9.5865 2.00000
12 -9.2872 2.00000
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14 -8.9151 2.00000
15 -8.5144 2.00000
16 -8.4681 2.00000
17 -8.0387 2.00000
18 -7.6232 2.00000
19 -7.5967 2.00000
20 -7.1495 2.00000
21 -6.9358 2.00000
22 -6.7449 2.00000
23 -6.2075 2.00321
24 -6.1917 2.00447
25 -5.8822 1.97946
26 0.3107 0.00000
27 0.4089 0.00000
28 0.5558 0.00000
29 0.6607 0.00000
30 0.9363 0.00000
31 0.9760 0.00000
32 1.2234 0.00000
33 1.3746 0.00000
34 1.5743 0.00000
35 1.6659 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3141 2.00000
2 -23.7941 2.00000
3 -23.7666 2.00000
4 -23.2260 2.00000
5 -14.2731 2.00000
6 -13.0693 2.00000
7 -12.9986 2.00000
8 -11.0440 2.00000
9 -10.4349 2.00000
10 -9.8816 2.00000
11 -9.5729 2.00000
12 -9.2623 2.00000
13 -9.1421 2.00000
14 -8.9181 2.00000
15 -8.5616 2.00000
16 -8.4757 2.00000
17 -8.0145 2.00000
18 -7.6364 2.00000
19 -7.5975 2.00000
20 -7.1460 2.00000
21 -6.9420 2.00000
22 -6.7298 2.00000
23 -6.1956 2.00413
24 -6.1904 2.00460
25 -5.8938 2.00642
26 0.2429 0.00000
27 0.4127 0.00000
28 0.5633 0.00000
29 0.6952 0.00000
30 0.8485 0.00000
31 1.0132 0.00000
32 1.2275 0.00000
33 1.3636 0.00000
34 1.5364 0.00000
35 1.6135 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3137 2.00000
2 -23.7939 2.00000
3 -23.7662 2.00000
4 -23.2255 2.00000
5 -14.2721 2.00000
6 -13.0716 2.00000
7 -12.9984 2.00000
8 -11.0409 2.00000
9 -10.4129 2.00000
10 -9.8997 2.00000
11 -9.5870 2.00000
12 -9.2868 2.00000
13 -9.1409 2.00000
14 -8.9144 2.00000
15 -8.5132 2.00000
16 -8.4684 2.00000
17 -8.0380 2.00000
18 -7.6227 2.00000
19 -7.5964 2.00000
20 -7.1491 2.00000
21 -6.9360 2.00000
22 -6.7445 2.00000
23 -6.2060 2.00332
24 -6.1884 2.00478
25 -5.8868 1.99100
26 0.3194 0.00000
27 0.4939 0.00000
28 0.5737 0.00000
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30 0.9930 0.00000
31 1.1447 0.00000
32 1.2234 0.00000
33 1.2976 0.00000
34 1.5134 0.00000
35 1.5610 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
13.679 -16.760 -0.044 -0.020 0.005 0.055 0.025 -0.006
-16.760 20.566 0.056 0.026 -0.006 -0.070 -0.033 0.007
-0.044 0.056 -10.251 0.012 -0.038 12.664 -0.016 0.051
-0.020 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.005 -0.006 -0.038 0.062 -10.343 0.051 -0.083 12.786
0.055 -0.070 12.664 -0.016 0.051 -15.563 0.022 -0.069
0.025 -0.033 -0.016 12.663 -0.083 0.022 -15.562 0.111
-0.006 0.007 0.051 -0.083 12.786 -0.069 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.153 0.070 -0.016 0.062 0.028 -0.007
0.570 0.139 0.143 0.066 -0.015 0.028 0.013 -0.003
0.153 0.143 2.266 -0.029 0.077 0.282 -0.018 0.053
0.070 0.066 -0.029 2.287 -0.116 -0.018 0.286 -0.084
-0.016 -0.015 0.077 -0.116 2.452 0.053 -0.084 0.408
0.062 0.028 0.282 -0.018 0.053 0.039 -0.005 0.015
0.028 0.013 -0.018 0.286 -0.084 -0.005 0.041 -0.023
-0.007 -0.003 0.053 -0.084 0.408 0.015 -0.023 0.076
------------------------ 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 67.47363 1245.62872 -207.90996 -57.36688 -66.96896 -731.50788
Hartree 783.20890 1691.06784 598.83420 -50.26259 -46.14559 -475.43140
E(xc) -204.56580 -203.95599 -204.83351 -0.04294 -0.12730 -0.66296
Local -1429.29102 -3495.71316 -979.25768 109.35963 109.88255 1182.35872
n-local 13.91669 14.36774 16.15483 0.38492 0.25744 0.44006
augment 7.70565 6.92966 7.77519 -0.09963 0.06804 0.78217
Kinetic 751.11460 733.18371 757.40352 -3.73562 3.41389 24.61622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9043015 -0.9584224 -4.3003602 -1.7630906 0.3800699 0.5949327
in kB -4.6532060 -1.5355627 -6.8899395 -2.8247837 0.6089394 0.9531877
external PRESSURE = -4.3595694 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.194E+03 0.646E+02 0.392E+02 -.211E+03 -.729E+02 -.190E+01 0.180E+02 0.829E+01 -.284E-04 -.230E-03 -.562E-06
-.119E+03 -.405E+02 0.167E+03 0.121E+03 0.416E+02 -.186E+03 -.161E+01 -.116E+01 0.194E+02 0.227E-04 0.110E-03 0.111E-03
0.705E+02 0.669E+02 -.195E+03 -.658E+02 -.734E+02 0.215E+03 -.474E+01 0.650E+01 -.203E+02 -.198E-03 0.143E-03 -.315E-03
0.913E+02 -.145E+03 0.350E+01 -.103E+03 0.154E+03 -.105E+02 0.117E+02 -.842E+01 0.697E+01 0.316E-04 0.244E-03 0.165E-03
0.118E+03 0.140E+03 -.107E+02 -.121E+03 -.142E+03 0.104E+02 0.262E+01 0.203E+01 0.239E+00 0.117E-03 -.364E-03 -.331E-03
-.169E+03 0.786E+02 0.381E+02 0.172E+03 -.786E+02 -.383E+02 -.339E+01 -.466E-01 0.196E+00 -.118E-03 -.183E-03 0.233E-04
0.107E+03 -.861E+02 -.135E+03 -.109E+03 0.874E+02 0.137E+03 0.197E+01 -.136E+01 -.289E+01 -.457E-05 0.509E-03 -.980E-04
-.756E+02 -.158E+03 0.557E+02 0.789E+02 0.159E+03 -.573E+02 -.325E+01 -.177E+01 0.166E+01 -.193E-03 0.808E-04 0.118E-03
0.113E+02 0.420E+02 -.277E+02 -.113E+02 -.445E+02 0.294E+02 0.887E-01 0.262E+01 -.180E+01 -.675E-05 -.460E-04 -.251E-04
0.456E+02 0.142E+02 0.276E+02 -.479E+02 -.141E+02 -.295E+02 0.239E+01 -.144E+00 0.199E+01 0.104E-04 -.249E-04 0.516E-05
-.313E+02 0.235E+02 0.404E+02 0.326E+02 -.249E+02 -.431E+02 -.129E+01 0.119E+01 0.273E+01 0.371E-05 -.296E-04 -.151E-04
-.458E+02 0.705E+01 -.297E+02 0.478E+02 -.694E+01 0.322E+02 -.199E+01 -.187E+00 -.245E+01 0.114E-04 -.802E-05 0.122E-04
0.513E+02 -.150E+02 -.105E+02 -.545E+02 0.155E+02 0.102E+02 0.313E+01 -.545E+00 0.202E+00 0.528E-05 0.219E-04 0.253E-04
-.609E+01 -.230E+02 -.492E+02 0.735E+01 0.242E+02 0.519E+02 -.122E+01 -.114E+01 -.274E+01 -.675E-05 0.479E-04 0.256E-05
-.372E+00 -.304E+02 0.233E+02 0.288E+01 0.334E+02 -.262E+02 -.282E+01 -.279E+01 0.302E+01 0.252E-05 -.213E-05 0.380E-04
-.184E+01 -.308E+02 0.446E+02 0.124E+01 0.323E+02 -.472E+02 0.356E+00 -.150E+01 0.280E+01 0.484E-06 0.308E-04 0.124E-05
-.392E+02 -.331E+02 -.185E+02 0.412E+02 0.345E+02 0.202E+02 -.212E+01 -.153E+01 -.169E+01 -.354E-04 0.142E-04 -.993E-06
0.299E+02 -.166E+02 -.190E+01 -.328E+02 0.143E+02 0.476E+01 0.293E+01 0.281E+01 -.301E+01 0.347E-04 0.125E-04 0.191E-04
-----------------------------------------------------------------------------------------------
-.839E+00 -.125E+02 -.126E+02 -.853E-13 0.888E-14 -.728E-13 0.846E+00 0.125E+02 0.126E+02 -.351E-03 0.327E-03 -.265E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70588 2.21299 4.90064 -0.025151 0.059837 0.008026
5.56569 4.64421 4.02917 0.140053 -0.071505 0.051139
3.26813 3.53154 6.79886 -0.004731 -0.022510 -0.127409
3.69732 5.86013 5.47006 0.058886 -0.084705 -0.003731
3.31211 2.23385 5.77822 -0.037078 -0.080564 -0.004735
6.00131 3.12487 4.45145 -0.022318 -0.053077 -0.006109
2.98306 5.15544 6.77839 0.095946 -0.031066 -0.118483
5.03802 6.10859 4.53119 0.103049 -0.057206 0.024202
3.26894 1.00306 6.61936 0.006784 0.096542 -0.077602
2.15819 2.30823 4.82606 0.096487 -0.015975 0.085680
6.59692 2.55714 3.22198 0.059865 -0.230083 0.038763
6.93970 3.20793 5.60295 0.091601 -0.077390 0.011299
1.52134 5.41114 6.67997 0.002239 0.007884 -0.042045
3.54893 5.69246 8.04099 0.044576 0.064352 0.000829
3.51944 8.21682 4.26571 -0.307744 0.208487 0.093989
4.83491 6.82637 3.24086 -0.243570 -0.022349 0.229879
6.05721 6.83427 5.35452 -0.073195 -0.118175 -0.016018
3.08376 7.79615 4.72018 0.014302 0.427503 -0.147674
-----------------------------------------------------------------------------------
total drift: 0.006341 -0.005932 0.010019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0533553842 eV
energy without entropy= -91.0678624138 energy(sigma->0) = -91.05819106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.970 0.005 4.211
2 1.237 2.980 0.005 4.223
3 1.239 2.964 0.005 4.208
4 1.234 2.974 0.005 4.213
5 0.672 0.949 0.299 1.920
6 0.673 0.961 0.309 1.944
7 0.672 0.953 0.302 1.927
8 0.672 0.950 0.303 1.924
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.687
User time (sec): 158.847
System time (sec): 0.840
Elapsed time (sec): 159.895
Maximum memory used (kb): 891748.
Average memory used (kb): N/A
Minor page faults: 152295
Major page faults: 0
Voluntary context switches: 4396