iterations/neb0_image06_iter276_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 09:23:10
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 0.469 0.252 0.487- 6 1.65 5 1.65
2 0.586 0.491 0.533- 6 1.64 8 1.66
3 0.252 0.354 0.631- 7 1.64 5 1.65
4 0.329 0.573 0.514- 7 1.65 8 1.77
5 0.324 0.224 0.559- 10 1.48 9 1.48 1 1.65 3 1.65
6 0.608 0.339 0.473- 12 1.49 11 1.50 2 1.64 1 1.65
7 0.273 0.514 0.658- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.495 0.610 0.464- 16 1.46 17 1.52 2 1.66 4 1.77
9 0.342 0.124 0.667- 5 1.48
10 0.239 0.175 0.448- 5 1.48
11 0.638 0.352 0.326- 6 1.50
12 0.718 0.276 0.550- 6 1.49
13 0.146 0.568 0.714- 7 1.50
14 0.380 0.555 0.754- 7 1.49
15 0.404 0.785 0.493-
16 0.472 0.610 0.320- 8 1.46
17 0.596 0.724 0.473- 8 1.52
18 0.339 0.745 0.467-
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)
0.469148340 0.252296610 0.486802870
0.585950450 0.490769750 0.533408050
0.252436220 0.354241330 0.631115300
0.328768090 0.572923020 0.513794040
0.323698420 0.223978870 0.559054290
0.608358440 0.339498300 0.473027920
0.273354440 0.514328810 0.658267190
0.494726840 0.610479770 0.463618920
0.341569660 0.124014440 0.667113240
0.238623480 0.175228160 0.448415700
0.638480410 0.352158640 0.326279260
0.718373830 0.275896060 0.549871300
0.145513700 0.568243230 0.714117110
0.380058690 0.554996330 0.753624450
0.404261530 0.784766540 0.493180530
0.472265470 0.609770830 0.319785290
0.595671400 0.723966530 0.472885740
0.338826680 0.744960970 0.466697150
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)
0.46914834 0.25229661 0.48680287
0.58595045 0.49076975 0.53340805
0.25243622 0.35424133 0.63111530
0.32876809 0.57292302 0.51379404
0.32369842 0.22397887 0.55905429
0.60835844 0.33949830 0.47302792
0.27335444 0.51432881 0.65826719
0.49472684 0.61047977 0.46361892
0.34156966 0.12401444 0.66711324
0.23862348 0.17522816 0.44841570
0.63848041 0.35215864 0.32627926
0.71837383 0.27589606 0.54987130
0.14551370 0.56824323 0.71411711
0.38005869 0.55499633 0.75362445
0.40426153 0.78476654 0.49318053
0.47226547 0.60977083 0.31978529
0.59567140 0.72396653 0.47288574
0.33882668 0.74496097 0.46669715
position of ions in cartesian coordinates (Angst):
4.69148340 2.52296610 4.86802870
5.85950450 4.90769750 5.33408050
2.52436220 3.54241330 6.31115300
3.28768090 5.72923020 5.13794040
3.23698420 2.23978870 5.59054290
6.08358440 3.39498300 4.73027920
2.73354440 5.14328810 6.58267190
4.94726840 6.10479770 4.63618920
3.41569660 1.24014440 6.67113240
2.38623480 1.75228160 4.48415700
6.38480410 3.52158640 3.26279260
7.18373830 2.75896060 5.49871300
1.45513700 5.68243230 7.14117110
3.80058690 5.54996330 7.53624450
4.04261530 7.84766540 4.93180530
4.72265470 6.09770830 3.19785290
5.95671400 7.23966530 4.72885740
3.38826680 7.44960970 4.66697150
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4065 (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) : 0.3736727E+03 (-0.1431630E+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 = 1177.00117485
-Hartree energ DENC = -2970.63029009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62078493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00659887
eigenvalues EBANDS = -266.05043354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.67265302 eV
energy without entropy = 373.66605415 energy(sigma->0) = 373.67045340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3686857E+03 (-0.3568491E+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 = 1177.00117485
-Hartree energ DENC = -2970.63029009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62078493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207787
eigenvalues EBANDS = -634.73163180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.98693376 eV
energy without entropy = 4.98485589 energy(sigma->0) = 4.98624114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9964022E+02 (-0.9922745E+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 = 1177.00117485
-Hartree energ DENC = -2970.63029009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62078493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721894
eigenvalues EBANDS = -734.39699519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.65328857 eV
energy without entropy = -94.68050751 energy(sigma->0) = -94.66236155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4541968E+01 (-0.4525315E+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 = 1177.00117485
-Hartree energ DENC = -2970.63029009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62078493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02884967
eigenvalues EBANDS = -738.94059423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19525688 eV
energy without entropy = -99.22410655 energy(sigma->0) = -99.20487344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9246625E-01 (-0.9241668E-01)
number of electron 49.9999936 magnetization
augmentation part 2.6646611 magnetization
Broyden mixing:
rms(total) = 0.22198E+01 rms(broyden)= 0.22189E+01
rms(prec ) = 0.27229E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -2970.63029009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62078493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02883151
eigenvalues EBANDS = -739.03304233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28772313 eV
energy without entropy = -99.31655465 energy(sigma->0) = -99.29733364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8395035E+01 (-0.2962535E+01)
number of electron 49.9999942 magnetization
augmentation part 2.0876787 magnetization
Broyden mixing:
rms(total) = 0.11595E+01 rms(broyden)= 0.11591E+01
rms(prec ) = 0.12919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3071.10328921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22531669
PAW double counting = 3096.72699476 -3035.03641616
entropy T*S EENTRO = 0.01345197
eigenvalues EBANDS = -635.35507176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89268766 eV
energy without entropy = -90.90613962 energy(sigma->0) = -90.89717165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8185657E+00 (-0.1666388E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0063557 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48065E+00
rms(prec ) = 0.58703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1115 1.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3096.45205240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21196890
PAW double counting = 4696.53613489 -4634.91803093
entropy T*S EENTRO = 0.01400417
eigenvalues EBANDS = -611.10247268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07412199 eV
energy without entropy = -90.08812616 energy(sigma->0) = -90.07879005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3817338E+00 (-0.5852644E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0302331 magnetization
Broyden mixing:
rms(total) = 0.16073E+00 rms(broyden)= 0.16072E+00
rms(prec ) = 0.22324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
2.1764 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3112.62745264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46106615
PAW double counting = 5436.53330921 -5374.90354132
entropy T*S EENTRO = 0.01433257
eigenvalues EBANDS = -595.80642824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69238822 eV
energy without entropy = -89.70672079 energy(sigma->0) = -89.69716574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8705202E-01 (-0.1235668E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0296655 magnetization
Broyden mixing:
rms(total) = 0.43774E-01 rms(broyden)= 0.43753E-01
rms(prec ) = 0.88365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.3722 1.0774 1.0774 1.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3129.05513278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44189340
PAW double counting = 5716.17491698 -5654.59857755
entropy T*S EENTRO = 0.01414227
eigenvalues EBANDS = -580.21890455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60533620 eV
energy without entropy = -89.61947846 energy(sigma->0) = -89.61005029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9992137E-02 (-0.3771651E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0206302 magnetization
Broyden mixing:
rms(total) = 0.30114E-01 rms(broyden)= 0.30104E-01
rms(prec ) = 0.56410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
2.4729 2.4729 0.9637 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3137.72297917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78068846
PAW double counting = 5734.00798902 -5672.44195555
entropy T*S EENTRO = 0.01399990
eigenvalues EBANDS = -571.86941277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59534406 eV
energy without entropy = -89.60934396 energy(sigma->0) = -89.60001069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4055870E-02 (-0.1283185E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0282540 magnetization
Broyden mixing:
rms(total) = 0.18388E-01 rms(broyden)= 0.18377E-01
rms(prec ) = 0.34437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.6355 2.1990 1.0619 1.0619 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3140.39517818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74458324
PAW double counting = 5650.64159309 -5589.03263711
entropy T*S EENTRO = 0.01407618
eigenvalues EBANDS = -569.20816318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59939993 eV
energy without entropy = -89.61347611 energy(sigma->0) = -89.60409199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9032019E-03 (-0.3630144E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0246041 magnetization
Broyden mixing:
rms(total) = 0.99491E-02 rms(broyden)= 0.99455E-02
rms(prec ) = 0.23255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
2.9825 2.5546 0.9510 1.3426 1.3426 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3142.73212906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84411281
PAW double counting = 5676.40488728 -5614.80360992
entropy T*S EENTRO = 0.01402430
eigenvalues EBANDS = -566.96391458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60030313 eV
energy without entropy = -89.61432743 energy(sigma->0) = -89.60497790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4747479E-02 (-0.3351554E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0253060 magnetization
Broyden mixing:
rms(total) = 0.92159E-02 rms(broyden)= 0.92106E-02
rms(prec ) = 0.15043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
3.2702 2.3512 2.3512 0.9394 1.1325 1.1325 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3144.64608353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84554658
PAW double counting = 5662.53281073 -5600.91587285
entropy T*S EENTRO = 0.01405381
eigenvalues EBANDS = -565.07183140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60505061 eV
energy without entropy = -89.61910442 energy(sigma->0) = -89.60973521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1886232E-02 (-0.6106228E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0249235 magnetization
Broyden mixing:
rms(total) = 0.40264E-02 rms(broyden)= 0.40252E-02
rms(prec ) = 0.84433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
4.7919 2.6363 2.1917 0.9269 1.1111 1.1443 1.1443 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3145.50946886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86913782
PAW double counting = 5669.53538895 -5607.92106730
entropy T*S EENTRO = 0.01404309
eigenvalues EBANDS = -564.23129658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60693684 eV
energy without entropy = -89.62097993 energy(sigma->0) = -89.61161787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3336101E-02 (-0.8583781E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0240465 magnetization
Broyden mixing:
rms(total) = 0.39702E-02 rms(broyden)= 0.39666E-02
rms(prec ) = 0.60800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8476
5.6698 2.7745 2.1700 1.7370 1.1027 1.1027 0.9281 0.9281 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.09133234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87036642
PAW double counting = 5670.58122256 -5608.96895622
entropy T*S EENTRO = 0.01403033
eigenvalues EBANDS = -563.65192975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61027294 eV
energy without entropy = -89.62430328 energy(sigma->0) = -89.61494972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1766211E-02 (-0.2414977E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0243597 magnetization
Broyden mixing:
rms(total) = 0.13693E-02 rms(broyden)= 0.13684E-02
rms(prec ) = 0.25562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
6.2634 2.8455 2.5061 1.8353 1.0847 1.0847 1.1107 1.1107 0.9215 1.0538
1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.14615793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86456855
PAW double counting = 5671.10472357 -5609.49182040
entropy T*S EENTRO = 0.01404921
eigenvalues EBANDS = -563.59372820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61203916 eV
energy without entropy = -89.62608836 energy(sigma->0) = -89.61672223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9293221E-03 (-0.1859637E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0244668 magnetization
Broyden mixing:
rms(total) = 0.20634E-02 rms(broyden)= 0.20621E-02
rms(prec ) = 0.27531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
7.0023 3.3558 2.5351 2.1320 1.0405 1.0405 1.3982 1.0907 1.0907 0.9143
0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.16069624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86315731
PAW double counting = 5671.70562460 -5610.09269988
entropy T*S EENTRO = 0.01404139
eigenvalues EBANDS = -563.57872171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61296848 eV
energy without entropy = -89.62700987 energy(sigma->0) = -89.61764894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3424503E-03 (-0.3828205E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0246345 magnetization
Broyden mixing:
rms(total) = 0.12065E-02 rms(broyden)= 0.12063E-02
rms(prec ) = 0.15786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.3176 3.7606 2.6522 2.0451 1.5781 1.0543 1.0543 0.9189 0.9189 1.1058
1.1058 1.0285 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.11195742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85978683
PAW double counting = 5670.41015006 -5608.79695895
entropy T*S EENTRO = 0.01403772
eigenvalues EBANDS = -563.62469522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61331093 eV
energy without entropy = -89.62734865 energy(sigma->0) = -89.61799017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1069112E-03 (-0.2712692E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0245062 magnetization
Broyden mixing:
rms(total) = 0.34895E-03 rms(broyden)= 0.34758E-03
rms(prec ) = 0.53370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.5760 4.1052 2.7074 2.2421 1.6958 1.0938 1.0938 1.1433 1.1433 1.1083
1.1083 0.9505 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.12482137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86082705
PAW double counting = 5670.80602085 -5609.19311598
entropy T*S EENTRO = 0.01404073
eigenvalues EBANDS = -563.61269516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61341784 eV
energy without entropy = -89.62745857 energy(sigma->0) = -89.61809808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.9671308E-04 (-0.9941441E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0244516 magnetization
Broyden mixing:
rms(total) = 0.21197E-03 rms(broyden)= 0.21178E-03
rms(prec ) = 0.30663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
7.8078 4.5374 2.6713 2.6713 1.8251 1.0617 1.0617 1.0722 1.0722 1.3478
1.1162 1.1162 0.9703 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.09950177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85989587
PAW double counting = 5670.50209647 -5608.88902750
entropy T*S EENTRO = 0.01404372
eigenvalues EBANDS = -563.63734739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61351455 eV
energy without entropy = -89.62755828 energy(sigma->0) = -89.61819579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2711707E-04 (-0.3315449E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0244420 magnetization
Broyden mixing:
rms(total) = 0.25411E-03 rms(broyden)= 0.25409E-03
rms(prec ) = 0.32645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
7.8720 4.7084 2.7034 2.7034 1.8670 1.6457 1.1236 1.1236 1.2074 1.2074
1.1105 1.1105 0.9242 0.9242 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.09377955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85969683
PAW double counting = 5670.29515849 -5608.68202699
entropy T*S EENTRO = 0.01404208
eigenvalues EBANDS = -563.64295857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61354167 eV
energy without entropy = -89.62758375 energy(sigma->0) = -89.61822236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1134640E-04 (-0.1901512E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0244491 magnetization
Broyden mixing:
rms(total) = 0.19663E-03 rms(broyden)= 0.19658E-03
rms(prec ) = 0.24756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0061
7.9680 4.8835 3.0345 2.6887 2.0461 1.8462 1.0932 1.0932 1.1988 1.1988
1.1063 1.1063 1.0551 1.0551 0.9262 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.09769567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85989038
PAW double counting = 5670.21473389 -5608.60161048
entropy T*S EENTRO = 0.01403878
eigenvalues EBANDS = -563.63923596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61355302 eV
energy without entropy = -89.62759179 energy(sigma->0) = -89.61823261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2563484E-05 (-0.9241915E-07)
number of electron 49.9999943 magnetization
augmentation part 2.0244491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.00117485
-Hartree energ DENC = -3146.09844445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85992894
PAW double counting = 5670.19125810 -5608.57812771
entropy T*S EENTRO = 0.01403962
eigenvalues EBANDS = -563.63853613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61355558 eV
energy without entropy = -89.62759520 energy(sigma->0) = -89.61823545
--------------------------------------------------------------------------------------------------------
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 -79.6797 2 -79.7287 3 -79.6900 4 -79.3422 5 -93.1107
6 -93.1457 7 -93.0474 8 -93.4536 9 -39.6173 10 -39.6226
11 -39.6119 12 -39.7894 13 -39.7849 14 -39.5330 15 -41.0032
16 -39.7760 17 -39.6506 18 -41.2953
E-fermi : -5.6060 XC(G=0): -2.5545 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2776 2.00000
2 -23.8348 2.00000
3 -23.5652 2.00000
4 -23.0220 2.00000
5 -14.1211 2.00000
6 -13.1568 2.00000
7 -12.8919 2.00000
8 -11.3255 2.00000
9 -10.5680 2.00000
10 -10.0767 2.00000
11 -9.7292 2.00000
12 -9.3422 2.00000
13 -9.0936 2.00000
14 -8.6992 2.00000
15 -8.5268 2.00000
16 -8.3881 2.00000
17 -7.9876 2.00000
18 -7.6487 2.00000
19 -7.3196 2.00000
20 -7.0569 2.00000
21 -6.7455 2.00000
22 -6.4027 2.00000
23 -6.2078 2.00018
24 -6.0509 2.00726
25 -5.7662 1.98053
26 -0.1982 0.00000
27 0.0670 0.00000
28 0.4105 0.00000
29 0.4985 0.00000
30 0.6870 0.00000
31 1.0357 0.00000
32 1.4085 0.00000
33 1.5333 0.00000
34 1.6746 0.00000
35 1.7422 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8352 2.00000
3 -23.5657 2.00000
4 -23.0224 2.00000
5 -14.1213 2.00000
6 -13.1570 2.00000
7 -12.8922 2.00000
8 -11.3258 2.00000
9 -10.5681 2.00000
10 -10.0767 2.00000
11 -9.7295 2.00000
12 -9.3412 2.00000
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14 -8.6999 2.00000
15 -8.5278 2.00000
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17 -7.9878 2.00000
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19 -7.3201 2.00000
20 -7.0586 2.00000
21 -6.7460 2.00000
22 -6.4035 2.00000
23 -6.2087 2.00017
24 -6.0513 2.00719
25 -5.7684 1.98611
26 -0.1864 0.00000
27 0.1167 0.00000
28 0.3941 0.00000
29 0.6505 0.00000
30 0.6934 0.00000
31 0.9817 0.00000
32 1.2235 0.00000
33 1.5747 0.00000
34 1.6796 0.00000
35 1.7213 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2780 2.00000
2 -23.8353 2.00000
3 -23.5658 2.00000
4 -23.0223 2.00000
5 -14.1190 2.00000
6 -13.1627 2.00000
7 -12.8923 2.00000
8 -11.3171 2.00000
9 -10.5620 2.00000
10 -10.0894 2.00000
11 -9.7303 2.00000
12 -9.3564 2.00000
13 -9.0924 2.00000
14 -8.7020 2.00000
15 -8.5198 2.00000
16 -8.3706 2.00000
17 -7.9932 2.00000
18 -7.6493 2.00000
19 -7.3215 2.00000
20 -7.0589 2.00000
21 -6.7423 2.00000
22 -6.4024 2.00000
23 -6.2160 2.00014
24 -6.0503 2.00734
25 -5.7739 1.99877
26 -0.1555 0.00000
27 0.1792 0.00000
28 0.3975 0.00000
29 0.5462 0.00000
30 0.8869 0.00000
31 0.9742 0.00000
32 1.0838 0.00000
33 1.2879 0.00000
34 1.7105 0.00000
35 1.7945 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2781 2.00000
2 -23.8352 2.00000
3 -23.5657 2.00000
4 -23.0224 2.00000
5 -14.1213 2.00000
6 -13.1571 2.00000
7 -12.8922 2.00000
8 -11.3259 2.00000
9 -10.5683 2.00000
10 -10.0769 2.00000
11 -9.7298 2.00000
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14 -8.6999 2.00000
15 -8.5275 2.00000
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20 -7.0580 2.00000
21 -6.7461 2.00000
22 -6.4020 2.00000
23 -6.2095 2.00017
24 -6.0517 2.00714
25 -5.7679 1.98484
26 -0.1860 0.00000
27 0.0982 0.00000
28 0.5041 0.00000
29 0.5161 0.00000
30 0.6767 0.00000
31 0.8580 0.00000
32 1.3659 0.00000
33 1.4563 0.00000
34 1.6215 0.00000
35 1.8397 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2780 2.00000
2 -23.8353 2.00000
3 -23.5658 2.00000
4 -23.0223 2.00000
5 -14.1189 2.00000
6 -13.1627 2.00000
7 -12.8923 2.00000
8 -11.3168 2.00000
9 -10.5616 2.00000
10 -10.0891 2.00000
11 -9.7303 2.00000
12 -9.3549 2.00000
13 -9.0969 2.00000
14 -8.7022 2.00000
15 -8.5202 2.00000
16 -8.3685 2.00000
17 -7.9925 2.00000
18 -7.6490 2.00000
19 -7.3211 2.00000
20 -7.0594 2.00000
21 -6.7421 2.00000
22 -6.4026 2.00000
23 -6.2163 2.00014
24 -6.0502 2.00735
25 -5.7751 2.00148
26 -0.1567 0.00000
27 0.2836 0.00000
28 0.3732 0.00000
29 0.6761 0.00000
30 0.7986 0.00000
31 1.0476 0.00000
32 1.2006 0.00000
33 1.3332 0.00000
34 1.4353 0.00000
35 1.6482 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2779 2.00000
2 -23.8352 2.00000
3 -23.5658 2.00000
4 -23.0224 2.00000
5 -14.1190 2.00000
6 -13.1627 2.00000
7 -12.8923 2.00000
8 -11.3171 2.00000
9 -10.5620 2.00000
10 -10.0893 2.00000
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13 -9.0923 2.00000
14 -8.7020 2.00000
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17 -7.9932 2.00000
18 -7.6491 2.00000
19 -7.3213 2.00000
20 -7.0590 2.00000
21 -6.7422 2.00000
22 -6.4012 2.00000
23 -6.2170 2.00014
24 -6.0507 2.00728
25 -5.7744 1.99992
26 -0.1675 0.00000
27 0.2181 0.00000
28 0.5336 0.00000
29 0.5590 0.00000
30 0.8270 0.00000
31 0.9447 0.00000
32 1.0930 0.00000
33 1.2777 0.00000
34 1.5624 0.00000
35 1.6316 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2780 2.00000
2 -23.8352 2.00000
3 -23.5657 2.00000
4 -23.0224 2.00000
5 -14.1213 2.00000
6 -13.1570 2.00000
7 -12.8922 2.00000
8 -11.3256 2.00000
9 -10.5680 2.00000
10 -10.0766 2.00000
11 -9.7297 2.00000
12 -9.3412 2.00000
13 -9.0985 2.00000
14 -8.7000 2.00000
15 -8.5279 2.00000
16 -8.3862 2.00000
17 -7.9876 2.00000
18 -7.6491 2.00000
19 -7.3197 2.00000
20 -7.0587 2.00000
21 -6.7460 2.00000
22 -6.4024 2.00000
23 -6.2096 2.00017
24 -6.0518 2.00713
25 -5.7690 1.98756
26 -0.1956 0.00000
27 0.1324 0.00000
28 0.4699 0.00000
29 0.6637 0.00000
30 0.7850 0.00000
31 0.9216 0.00000
32 1.2895 0.00000
33 1.3933 0.00000
34 1.5314 0.00000
35 1.6795 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2777 2.00000
2 -23.8348 2.00000
3 -23.5653 2.00000
4 -23.0220 2.00000
5 -14.1188 2.00000
6 -13.1625 2.00000
7 -12.8922 2.00000
8 -11.3164 2.00000
9 -10.5612 2.00000
10 -10.0887 2.00000
11 -9.7301 2.00000
12 -9.3545 2.00000
13 -9.0966 2.00000
14 -8.7019 2.00000
15 -8.5198 2.00000
16 -8.3678 2.00000
17 -7.9921 2.00000
18 -7.6481 2.00000
19 -7.3205 2.00000
20 -7.0590 2.00000
21 -6.7416 2.00000
22 -6.4009 2.00000
23 -6.2164 2.00014
24 -6.0499 2.00739
25 -5.7751 2.00145
26 -0.1779 0.00000
27 0.2960 0.00000
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30 0.8774 0.00000
31 1.0148 0.00000
32 1.2698 0.00000
33 1.3688 0.00000
34 1.4205 0.00000
35 1.4893 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 -16.761 -0.028 -0.029 0.002 0.035 0.037 -0.002
-16.761 20.567 0.036 0.037 -0.002 -0.045 -0.047 0.003
-0.028 0.036 -10.250 0.008 -0.051 12.662 -0.011 0.068
-0.029 0.037 0.008 -10.236 0.044 -0.011 12.643 -0.059
0.002 -0.002 -0.051 0.044 -10.355 0.068 -0.059 12.802
0.035 -0.045 12.662 -0.011 0.068 -15.560 0.014 -0.092
0.037 -0.047 -0.011 12.643 -0.059 0.014 -15.535 0.080
-0.002 0.003 0.068 -0.059 12.802 -0.092 0.080 -15.748
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.098 0.096 -0.010 0.040 0.039 -0.004
0.571 0.139 0.092 0.095 -0.007 0.018 0.018 -0.002
0.098 0.092 2.269 -0.028 0.112 0.282 -0.013 0.072
0.096 0.095 -0.028 2.255 -0.074 -0.013 0.266 -0.058
-0.010 -0.007 0.112 -0.074 2.480 0.072 -0.058 0.427
0.040 0.018 0.282 -0.013 0.072 0.040 -0.004 0.021
0.039 0.018 -0.013 0.266 -0.058 -0.004 0.036 -0.016
-0.004 -0.002 0.072 -0.058 0.427 0.021 -0.016 0.081
------------------------ 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 641.26501 1157.41676 -621.68278 28.14376 -38.39853 -494.15977
Hartree 1242.55884 1628.93573 274.60466 12.33075 -36.03039 -324.60231
E(xc) -203.97165 -203.70562 -204.92368 0.01512 0.01544 -0.41125
Local -2454.63018 -3348.77240 -246.70249 -39.69253 78.07267 806.22148
n-local 15.68982 13.96788 17.04411 1.00672 -0.52467 0.56401
augment 6.81502 7.12627 7.65379 -0.16406 -0.14911 0.36017
Kinetic 737.44430 740.00829 763.71638 -3.41249 -3.89581 13.45765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2957819 2.5099501 -2.7569441 -1.7727252 -0.9103925 1.4299749
in kB -11.6891363 4.0213852 -4.4171133 -2.8402201 -1.4586102 2.2910734
external PRESSURE = -4.0282882 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
-----------------------------------------------------------------------------------------------
-.481E+02 0.180E+03 0.902E+02 0.488E+02 -.191E+03 -.102E+03 -.623E+00 0.117E+02 0.122E+02 0.716E-04 -.306E-03 -.196E-03
-.200E+03 -.722E+02 -.860E+02 0.213E+03 0.795E+02 0.110E+03 -.138E+02 -.738E+01 -.240E+02 -.145E-03 0.838E-04 -.324E-03
0.181E+03 0.834E+02 -.120E+03 -.199E+03 -.900E+02 0.128E+03 0.181E+02 0.624E+01 -.745E+01 -.258E-03 0.696E-05 0.221E-03
0.136E+03 -.124E+03 0.917E+02 -.149E+03 0.128E+03 -.112E+03 0.139E+02 -.392E+01 0.209E+02 0.118E-03 0.235E-03 0.606E-04
0.802E+02 0.162E+03 -.825E+01 -.818E+02 -.166E+03 0.810E+01 0.170E+01 0.388E+01 0.115E+00 -.590E-04 0.107E-03 0.103E-03
-.169E+03 0.801E+02 0.663E+02 0.172E+03 -.800E+02 -.675E+02 -.256E+01 -.542E+00 0.937E+00 0.137E-04 -.524E-03 -.226E-03
0.914E+02 -.912E+02 -.158E+03 -.895E+02 0.932E+02 0.160E+03 -.151E+01 -.188E+01 -.223E+01 -.644E-04 -.255E-03 0.409E-04
-.552E+02 -.146E+03 0.839E+02 0.610E+02 0.146E+03 -.913E+02 -.655E+01 0.302E+00 0.766E+01 -.319E-03 0.391E-03 -.294E-03
0.237E+01 0.406E+02 -.349E+02 -.195E+01 -.429E+02 0.373E+02 -.374E+00 0.214E+01 -.235E+01 -.876E-05 -.295E-04 0.795E-05
0.342E+02 0.286E+02 0.335E+02 -.363E+02 -.297E+02 -.360E+02 0.182E+01 0.106E+01 0.246E+01 0.176E-04 -.241E-04 -.705E-06
-.254E+02 0.636E+01 0.506E+02 0.261E+02 -.622E+01 -.534E+02 -.605E+00 -.266E+00 0.302E+01 0.947E-05 -.276E-04 -.408E-04
-.435E+02 0.250E+02 -.171E+02 0.459E+02 -.264E+02 0.188E+02 -.239E+01 0.136E+01 -.166E+01 0.168E-04 -.256E-04 -.794E-05
0.412E+02 -.224E+02 -.280E+02 -.439E+02 0.235E+02 0.288E+02 0.266E+01 -.111E+01 -.127E+01 0.180E-04 -.109E-04 0.307E-04
-.167E+02 -.202E+02 -.517E+02 0.190E+02 0.207E+02 0.540E+02 -.225E+01 -.925E+00 -.198E+01 -.182E-04 0.176E-04 0.284E-04
-.977E+01 -.459E+02 -.319E+01 0.119E+02 0.489E+02 0.405E+01 -.317E+01 -.250E+01 -.154E+01 -.459E-05 0.107E-04 -.251E-04
-.184E+01 -.150E+02 0.567E+02 0.129E+01 0.147E+02 -.606E+02 0.533E+00 -.702E-01 0.331E+01 -.547E-05 0.399E-04 -.497E-05
-.340E+02 -.404E+02 0.546E+01 0.354E+02 0.424E+02 -.475E+01 -.207E+01 -.210E+01 -.540E-02 -.654E-04 0.411E-04 -.484E-04
0.300E+02 -.369E+02 0.200E+02 -.329E+02 0.363E+02 -.210E+02 0.383E+01 0.200E+01 0.131E+01 0.369E-04 0.162E-04 -.104E-04
-----------------------------------------------------------------------------------------------
-.673E+01 -.797E+01 -.939E+01 -.782E-13 0.995E-13 -.533E-13 0.671E+01 0.794E+01 0.938E+01 -.645E-03 -.252E-03 -.687E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69148 2.52297 4.86803 0.110277 0.154038 0.229691
5.85950 4.90770 5.33408 -0.122603 -0.010872 -0.206915
2.52436 3.54241 6.31115 0.112710 -0.364370 0.229664
3.28768 5.72923 5.13794 1.225357 -0.144345 0.098120
3.23698 2.23979 5.59054 0.083437 -0.043603 -0.040494
6.08358 3.39498 4.73028 -0.126577 -0.382624 -0.259827
2.73354 5.14329 6.58267 0.370351 0.120838 -0.107644
4.94727 6.10480 4.63619 -0.799693 -0.122279 0.256303
3.41570 1.24014 6.67113 0.043083 -0.126101 0.021174
2.38623 1.75228 4.48416 -0.232895 -0.032135 0.010933
6.38480 3.52159 3.26279 0.010338 -0.125689 0.226368
7.18374 2.75896 5.49871 -0.018846 -0.032281 0.000652
1.45514 5.68243 7.14117 -0.000198 -0.004671 -0.458626
3.80059 5.54996 7.53624 0.066278 -0.355968 0.313616
4.04262 7.84767 4.93181 -1.025380 0.523524 -0.684423
4.72265 6.09771 3.19785 -0.019987 -0.352901 -0.632373
5.95671 7.23967 4.72886 -0.609239 -0.072525 0.698768
3.38827 7.44961 4.66697 0.933587 1.371963 0.305013
-----------------------------------------------------------------------------------
total drift: -0.021505 -0.033578 -0.008698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6135555792 eV
energy without entropy= -89.6275952008 energy(sigma->0) = -89.61823545
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.971 0.005 4.211
2 1.247 2.951 0.007 4.205
3 1.238 2.970 0.005 4.213
4 1.250 2.921 0.006 4.177
5 0.673 0.952 0.303 1.927
6 0.675 0.957 0.303 1.935
7 0.673 0.964 0.303 1.940
8 0.669 0.909 0.269 1.846
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.156
16 0.156 0.001 0.000 0.157
17 0.148 0.001 0.000 0.148
18 0.143 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.60 1.20 25.97
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): 160.324
User time (sec): 159.484
System time (sec): 0.840
Elapsed time (sec): 160.471
Maximum memory used (kb): 890448.
Average memory used (kb): N/A
Minor page faults: 173732
Major page faults: 0
Voluntary context switches: 2221