./iterations/neb0_image06_iter299_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 10:27:20
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 0.461 0.281 0.490- 5 1.64 6 1.65
2 0.594 0.500 0.557- 6 1.65 8 1.66
3 0.228 0.352 0.625- 7 1.65 5 1.66
4 0.336 0.577 0.535- 7 1.65 8 1.75
5 0.318 0.232 0.553- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.608 0.355 0.480- 12 1.48 11 1.49 2 1.65 1 1.65
7 0.266 0.507 0.667- 14 1.49 13 1.51 4 1.65 3 1.65
8 0.497 0.609 0.476- 16 1.46 17 1.53 2 1.66 4 1.75
9 0.347 0.137 0.663- 5 1.48
10 0.240 0.172 0.441- 5 1.49
11 0.633 0.388 0.337- 6 1.49
12 0.715 0.273 0.542- 6 1.48
13 0.142 0.579 0.717- 7 1.51
14 0.375 0.517 0.767- 7 1.49
15 0.419 0.767 0.453-
16 0.475 0.584 0.334- 8 1.46
17 0.602 0.720 0.469- 8 1.53
18 0.354 0.725 0.423-
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)
0.460923360 0.281351840 0.490318890
0.593603270 0.499985940 0.556896030
0.228161300 0.351653340 0.624865150
0.335626180 0.576549820 0.535177860
0.317873000 0.231910080 0.553319350
0.608150880 0.354888910 0.480119820
0.265672180 0.506944730 0.667138820
0.497301930 0.608662370 0.476322580
0.346953030 0.136914220 0.662826420
0.240295040 0.171830640 0.440963440
0.633176980 0.387793860 0.337267780
0.714882700 0.272875360 0.542177910
0.142100050 0.578761860 0.717164860
0.375049260 0.517058780 0.767194120
0.419122730 0.766503220 0.452878340
0.474821560 0.584044670 0.334284170
0.601905780 0.720160090 0.469138690
0.354466950 0.724628600 0.423004270
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)
0.46092336 0.28135184 0.49031889
0.59360327 0.49998594 0.55689603
0.22816130 0.35165334 0.62486515
0.33562618 0.57654982 0.53517786
0.31787300 0.23191008 0.55331935
0.60815088 0.35488891 0.48011982
0.26567218 0.50694473 0.66713882
0.49730193 0.60866237 0.47632258
0.34695303 0.13691422 0.66282642
0.24029504 0.17183064 0.44096344
0.63317698 0.38779386 0.33726778
0.71488270 0.27287536 0.54217791
0.14210005 0.57876186 0.71716486
0.37504926 0.51705878 0.76719412
0.41912273 0.76650322 0.45287834
0.47482156 0.58404467 0.33428417
0.60190578 0.72016009 0.46913869
0.35446695 0.72462860 0.42300427
position of ions in cartesian coordinates (Angst):
4.60923360 2.81351840 4.90318890
5.93603270 4.99985940 5.56896030
2.28161300 3.51653340 6.24865150
3.35626180 5.76549820 5.35177860
3.17873000 2.31910080 5.53319350
6.08150880 3.54888910 4.80119820
2.65672180 5.06944730 6.67138820
4.97301930 6.08662370 4.76322580
3.46953030 1.36914220 6.62826420
2.40295040 1.71830640 4.40963440
6.33176980 3.87793860 3.37267780
7.14882700 2.72875360 5.42177910
1.42100050 5.78761860 7.17164860
3.75049260 5.17058780 7.67194120
4.19122730 7.66503220 4.52878340
4.74821560 5.84044670 3.34284170
6.01905780 7.20160090 4.69138690
3.54466950 7.24628600 4.23004270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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 : 632
total energy-change (2. order) : 0.3756218E+03 (-0.1433266E+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 = 1211.56159979
-Hartree energ DENC = -3003.05034701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88406484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00036125
eigenvalues EBANDS = -266.49870153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.62179532 eV
energy without entropy = 375.62143408 energy(sigma->0) = 375.62167491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3708235E+03 (-0.3588457E+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 = 1211.56159979
-Hartree energ DENC = -3003.05034701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88406484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00696675
eigenvalues EBANDS = -637.32885020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.79825216 eV
energy without entropy = 4.79128541 energy(sigma->0) = 4.79592991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9910457E+02 (-0.9871176E+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 = 1211.56159979
-Hartree energ DENC = -3003.05034701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88406484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02722073
eigenvalues EBANDS = -736.45367104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.30631470 eV
energy without entropy = -94.33353543 energy(sigma->0) = -94.31538828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4603723E+01 (-0.4585018E+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 = 1211.56159979
-Hartree energ DENC = -3003.05034701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88406484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02463798
eigenvalues EBANDS = -741.05481084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.91003725 eV
energy without entropy = -98.93467523 energy(sigma->0) = -98.91824991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9414230E-01 (-0.9408582E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6598064 magnetization
Broyden mixing:
rms(total) = 0.22174E+01 rms(broyden)= 0.22165E+01
rms(prec ) = 0.27187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3003.05034701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.88406484
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02469423
eigenvalues EBANDS = -741.14900939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00417955 eV
energy without entropy = -99.02887378 energy(sigma->0) = -99.01241096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8340402E+01 (-0.2960388E+01)
number of electron 50.0000009 magnetization
augmentation part 2.0883997 magnetization
Broyden mixing:
rms(total) = 0.11576E+01 rms(broyden)= 0.11573E+01
rms(prec ) = 0.12910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3104.31652373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.42941599
PAW double counting = 3109.87481184 -3048.18619895
entropy T*S EENTRO = 0.01817716
eigenvalues EBANDS = -636.68021047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66377717 eV
energy without entropy = -90.68195433 energy(sigma->0) = -90.66983623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8140879E+00 (-0.1730580E+00)
number of electron 50.0000009 magnetization
augmentation part 2.0055858 magnetization
Broyden mixing:
rms(total) = 0.48079E+00 rms(broyden)= 0.48072E+00
rms(prec ) = 0.58932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.1226 1.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3130.64909596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39842569
PAW double counting = 4729.15735107 -4667.54638163
entropy T*S EENTRO = 0.02040313
eigenvalues EBANDS = -611.42714257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84968929 eV
energy without entropy = -89.87009242 energy(sigma->0) = -89.85649033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3955837E+00 (-0.5802217E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0303654 magnetization
Broyden mixing:
rms(total) = 0.16026E+00 rms(broyden)= 0.16024E+00
rms(prec ) = 0.22629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1847 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3147.31977652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62428161
PAW double counting = 5481.53777048 -5419.91225272
entropy T*S EENTRO = 0.02280072
eigenvalues EBANDS = -595.60368012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45410556 eV
energy without entropy = -89.47690628 energy(sigma->0) = -89.46170580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9485402E-01 (-0.1301238E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0297722 magnetization
Broyden mixing:
rms(total) = 0.44504E-01 rms(broyden)= 0.44483E-01
rms(prec ) = 0.91763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.3341 1.0780 1.0780 1.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3164.26872075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60974585
PAW double counting = 5771.44310845 -5709.86968779
entropy T*S EENTRO = 0.02313203
eigenvalues EBANDS = -579.49358032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35925155 eV
energy without entropy = -89.38238357 energy(sigma->0) = -89.36696222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1102552E-01 (-0.3337832E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0214949 magnetization
Broyden mixing:
rms(total) = 0.29680E-01 rms(broyden)= 0.29671E-01
rms(prec ) = 0.59216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
2.4467 2.4467 0.9440 1.1325 1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3172.48434409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92293475
PAW double counting = 5785.05808364 -5723.49292590
entropy T*S EENTRO = 0.02343868
eigenvalues EBANDS = -571.57216410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34822602 eV
energy without entropy = -89.37166471 energy(sigma->0) = -89.35603892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2594998E-02 (-0.1154758E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0267972 magnetization
Broyden mixing:
rms(total) = 0.17536E-01 rms(broyden)= 0.17525E-01
rms(prec ) = 0.35168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.5933 2.2847 1.0350 1.0350 1.0608 1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3176.35522001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94668644
PAW double counting = 5712.91051080 -5651.30682432
entropy T*S EENTRO = 0.02410677
eigenvalues EBANDS = -567.76683170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35082102 eV
energy without entropy = -89.37492779 energy(sigma->0) = -89.35885661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1414424E-02 (-0.3182471E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0229269 magnetization
Broyden mixing:
rms(total) = 0.10477E-01 rms(broyden)= 0.10472E-01
rms(prec ) = 0.24699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
2.8608 2.5753 1.2920 1.2920 0.9679 1.0340 1.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3178.52322086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02437472
PAW double counting = 5728.91770903 -5667.31877288
entropy T*S EENTRO = 0.02402256
eigenvalues EBANDS = -565.67309901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35223544 eV
energy without entropy = -89.37625800 energy(sigma->0) = -89.36024296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4624181E-02 (-0.3965109E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0262675 magnetization
Broyden mixing:
rms(total) = 0.11100E-01 rms(broyden)= 0.11095E-01
rms(prec ) = 0.17799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
3.3438 2.2848 2.2848 1.1247 1.1247 0.9318 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3180.08638226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01059198
PAW double counting = 5707.68241018 -5646.06419433
entropy T*S EENTRO = 0.02417922
eigenvalues EBANDS = -564.12021541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35685962 eV
energy without entropy = -89.38103885 energy(sigma->0) = -89.36491937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2373754E-02 (-0.1132110E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0242989 magnetization
Broyden mixing:
rms(total) = 0.37994E-02 rms(broyden)= 0.37958E-02
rms(prec ) = 0.88827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.3535 2.5918 2.1659 1.0284 1.0284 1.1144 1.1144 1.0122 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.35934622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04733780
PAW double counting = 5717.69689793 -5656.08390341
entropy T*S EENTRO = 0.02432471
eigenvalues EBANDS = -562.88129518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35923338 eV
energy without entropy = -89.38355809 energy(sigma->0) = -89.36734162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3388896E-02 (-0.6806169E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0240907 magnetization
Broyden mixing:
rms(total) = 0.36970E-02 rms(broyden)= 0.36945E-02
rms(prec ) = 0.62329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
5.5770 2.6359 2.3765 1.5825 0.9726 0.9726 1.0879 1.0879 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.82180206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04227763
PAW double counting = 5718.28001163 -5656.66691913
entropy T*S EENTRO = 0.02439819
eigenvalues EBANDS = -562.41733952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36262227 eV
energy without entropy = -89.38702046 energy(sigma->0) = -89.37075500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2236913E-02 (-0.1736547E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0239142 magnetization
Broyden mixing:
rms(total) = 0.24826E-02 rms(broyden)= 0.24824E-02
rms(prec ) = 0.38414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
6.3410 2.9010 2.4572 2.0417 1.0325 1.0325 1.1022 1.1022 1.0970 0.9059
0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3182.00274622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04170337
PAW double counting = 5722.04651058 -5660.43478559
entropy T*S EENTRO = 0.02438430
eigenvalues EBANDS = -562.23667662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36485919 eV
energy without entropy = -89.38924349 energy(sigma->0) = -89.37298729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1405756E-02 (-0.3273106E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0246402 magnetization
Broyden mixing:
rms(total) = 0.19203E-02 rms(broyden)= 0.19185E-02
rms(prec ) = 0.26079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9350
6.9082 3.4181 2.5317 2.1570 1.3799 1.0169 1.0169 1.0910 1.0910 0.8729
0.8729 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.91463307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03177923
PAW double counting = 5719.35214052 -5657.73939700
entropy T*S EENTRO = 0.02435239
eigenvalues EBANDS = -562.31725800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36626494 eV
energy without entropy = -89.39061733 energy(sigma->0) = -89.37438241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2765858E-03 (-0.2367152E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0246019 magnetization
Broyden mixing:
rms(total) = 0.15301E-02 rms(broyden)= 0.15300E-02
rms(prec ) = 0.19670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.2650 3.6744 2.5118 2.2828 1.4425 1.0983 1.0983 1.0403 1.0403 1.1062
1.1062 0.9277 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.91227132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03173042
PAW double counting = 5719.84948952 -5658.23714774
entropy T*S EENTRO = 0.02436657
eigenvalues EBANDS = -562.31945997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36654153 eV
energy without entropy = -89.39090810 energy(sigma->0) = -89.37466372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1701933E-03 (-0.5345971E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0243368 magnetization
Broyden mixing:
rms(total) = 0.43789E-03 rms(broyden)= 0.43595E-03
rms(prec ) = 0.62659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.3665 4.2053 2.5610 2.3337 1.7748 1.0937 1.0937 0.9935 0.9935 0.9032
0.9707 0.9707 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.91341520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03231720
PAW double counting = 5720.55536937 -5658.94312520
entropy T*S EENTRO = 0.02438767
eigenvalues EBANDS = -562.31899654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36671172 eV
energy without entropy = -89.39109939 energy(sigma->0) = -89.37484094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5019972E-04 (-0.5268585E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0243189 magnetization
Broyden mixing:
rms(total) = 0.34037E-03 rms(broyden)= 0.34027E-03
rms(prec ) = 0.47271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.8038 4.4995 2.5738 2.5738 1.9871 1.1360 1.1360 1.0292 1.0292 1.1145
1.1145 1.1458 0.9516 0.9516 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.91249675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03237863
PAW double counting = 5720.49996503 -5658.88769471
entropy T*S EENTRO = 0.02438035
eigenvalues EBANDS = -562.32004546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36676192 eV
energy without entropy = -89.39114227 energy(sigma->0) = -89.37488870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4325404E-04 (-0.5085389E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0242945 magnetization
Broyden mixing:
rms(total) = 0.24588E-03 rms(broyden)= 0.24572E-03
rms(prec ) = 0.32886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
7.8797 4.6617 2.6897 2.5677 1.9724 1.6685 1.0927 1.0927 1.0320 1.0320
1.0849 1.0849 0.9760 0.9760 0.8910 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.91127542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03249565
PAW double counting = 5720.28889936 -5658.67655776
entropy T*S EENTRO = 0.02437455
eigenvalues EBANDS = -562.32149255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36680518 eV
energy without entropy = -89.39117973 energy(sigma->0) = -89.37493003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1691613E-04 (-0.2233320E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0243307 magnetization
Broyden mixing:
rms(total) = 0.87738E-04 rms(broyden)= 0.87593E-04
rms(prec ) = 0.12466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.9558 4.8524 2.8274 2.8274 1.9781 1.8861 1.1348 1.1348 1.0548 1.0548
1.0879 1.0879 1.0814 1.0814 0.9537 0.8762 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.90258777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03200160
PAW double counting = 5720.09968515 -5658.48714225
entropy T*S EENTRO = 0.02437416
eigenvalues EBANDS = -562.32990397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36682209 eV
energy without entropy = -89.39119625 energy(sigma->0) = -89.37494681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5604099E-05 (-0.1107139E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0243307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1211.56159979
-Hartree energ DENC = -3181.90069413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03187946
PAW double counting = 5720.05545910 -5658.44285491
entropy T*S EENTRO = 0.02437714
eigenvalues EBANDS = -562.33174536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36682770 eV
energy without entropy = -89.39120484 energy(sigma->0) = -89.37495341
--------------------------------------------------------------------------------------------------------
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 -79.6543 2 -79.4719 3 -79.6534 4 -79.3518 5 -93.1188
6 -93.0541 7 -93.0529 8 -93.2988 9 -39.5699 10 -39.7011
11 -39.5386 12 -39.8308 13 -39.7944 14 -39.5294 15 -41.7490
16 -39.5810 17 -39.6095 18 -41.7598
E-fermi : -5.6233 XC(G=0): -2.5418 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2332 2.00000
2 -23.7522 2.00000
3 -23.5018 2.00000
4 -23.0037 2.00000
5 -14.2250 2.00000
6 -13.5411 2.00000
7 -12.5954 2.00000
8 -11.3335 2.00000
9 -10.5900 2.00000
10 -10.0937 2.00000
11 -9.7512 2.00000
12 -9.4482 2.00000
13 -9.0158 2.00000
14 -8.6240 2.00000
15 -8.4574 2.00000
16 -8.0883 2.00000
17 -7.7994 2.00000
18 -7.7185 2.00000
19 -7.2141 2.00000
20 -7.0784 2.00000
21 -6.6522 2.00000
22 -6.4358 2.00000
23 -6.3168 2.00001
24 -5.9103 2.06086
25 -5.7698 1.94129
26 -0.2397 0.00000
27 0.1233 0.00000
28 0.4726 0.00000
29 0.4903 0.00000
30 0.8071 0.00000
31 1.0347 0.00000
32 1.2682 0.00000
33 1.5724 0.00000
34 1.6798 0.00000
35 1.7678 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2336 2.00000
2 -23.7527 2.00000
3 -23.5023 2.00000
4 -23.0042 2.00000
5 -14.2252 2.00000
6 -13.5413 2.00000
7 -12.5957 2.00000
8 -11.3337 2.00000
9 -10.5901 2.00000
10 -10.0941 2.00000
11 -9.7517 2.00000
12 -9.4463 2.00000
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14 -8.6248 2.00000
15 -8.4578 2.00000
16 -8.0854 2.00000
17 -7.8014 2.00000
18 -7.7187 2.00000
19 -7.2143 2.00000
20 -7.0783 2.00000
21 -6.6532 2.00000
22 -6.4382 2.00000
23 -6.3166 2.00001
24 -5.9114 2.06040
25 -5.7708 1.94462
26 -0.2175 0.00000
27 0.1703 0.00000
28 0.3869 0.00000
29 0.6472 0.00000
30 0.8285 0.00000
31 0.9955 0.00000
32 1.2004 0.00000
33 1.4926 0.00000
34 1.5802 0.00000
35 1.7640 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2338 2.00000
2 -23.7526 2.00000
3 -23.5023 2.00000
4 -23.0042 2.00000
5 -14.2236 2.00000
6 -13.5441 2.00000
7 -12.5965 2.00000
8 -11.3288 2.00000
9 -10.5880 2.00000
10 -10.0982 2.00000
11 -9.7526 2.00000
12 -9.4542 2.00000
13 -9.0150 2.00000
14 -8.6272 2.00000
15 -8.4519 2.00000
16 -8.0838 2.00000
17 -7.8032 2.00000
18 -7.7188 2.00000
19 -7.2177 2.00000
20 -7.0801 2.00000
21 -6.6523 2.00000
22 -6.4345 2.00000
23 -6.3201 2.00001
24 -5.9145 2.05910
25 -5.7676 1.93438
26 -0.2000 0.00000
27 0.2429 0.00000
28 0.4709 0.00000
29 0.5619 0.00000
30 0.7780 0.00000
31 0.9878 0.00000
32 1.0785 0.00000
33 1.4241 0.00000
34 1.6918 0.00000
35 1.7016 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2336 2.00000
2 -23.7527 2.00000
3 -23.5023 2.00000
4 -23.0042 2.00000
5 -14.2253 2.00000
6 -13.5413 2.00000
7 -12.5957 2.00000
8 -11.3339 2.00000
9 -10.5903 2.00000
10 -10.0940 2.00000
11 -9.7518 2.00000
12 -9.4487 2.00000
13 -9.0160 2.00000
14 -8.6248 2.00000
15 -8.4581 2.00000
16 -8.0888 2.00000
17 -7.8000 2.00000
18 -7.7190 2.00000
19 -7.2144 2.00000
20 -7.0793 2.00000
21 -6.6531 2.00000
22 -6.4358 2.00000
23 -6.3182 2.00001
24 -5.9113 2.06043
25 -5.7713 1.94631
26 -0.2396 0.00000
27 0.1824 0.00000
28 0.4921 0.00000
29 0.6077 0.00000
30 0.6727 0.00000
31 0.8945 0.00000
32 1.3039 0.00000
33 1.5790 0.00000
34 1.5858 0.00000
35 1.7681 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2336 2.00000
2 -23.7527 2.00000
3 -23.5023 2.00000
4 -23.0041 2.00000
5 -14.2235 2.00000
6 -13.5442 2.00000
7 -12.5964 2.00000
8 -11.3285 2.00000
9 -10.5878 2.00000
10 -10.0983 2.00000
11 -9.7527 2.00000
12 -9.4518 2.00000
13 -9.0207 2.00000
14 -8.6274 2.00000
15 -8.4517 2.00000
16 -8.0806 2.00000
17 -7.8046 2.00000
18 -7.7178 2.00000
19 -7.2169 2.00000
20 -7.0790 2.00000
21 -6.6527 2.00000
22 -6.4359 2.00000
23 -6.3193 2.00001
24 -5.9148 2.05898
25 -5.7676 1.93429
26 -0.1920 0.00000
27 0.3595 0.00000
28 0.4053 0.00000
29 0.5957 0.00000
30 0.8708 0.00000
31 1.0261 0.00000
32 1.2026 0.00000
33 1.2975 0.00000
34 1.3833 0.00000
35 1.6108 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2336 2.00000
2 -23.7527 2.00000
3 -23.5023 2.00000
4 -23.0041 2.00000
5 -14.2236 2.00000
6 -13.5441 2.00000
7 -12.5964 2.00000
8 -11.3288 2.00000
9 -10.5879 2.00000
10 -10.0982 2.00000
11 -9.7528 2.00000
12 -9.4540 2.00000
13 -9.0147 2.00000
14 -8.6275 2.00000
15 -8.4520 2.00000
16 -8.0837 2.00000
17 -7.8030 2.00000
18 -7.7183 2.00000
19 -7.2175 2.00000
20 -7.0800 2.00000
21 -6.6524 2.00000
22 -6.4339 2.00000
23 -6.3206 2.00001
24 -5.9146 2.05906
25 -5.7687 1.93781
26 -0.2178 0.00000
27 0.3151 0.00000
28 0.5470 0.00000
29 0.6021 0.00000
30 0.7760 0.00000
31 0.8472 0.00000
32 1.1385 0.00000
33 1.3108 0.00000
34 1.6260 0.00000
35 1.6805 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2336 2.00000
2 -23.7527 2.00000
3 -23.5022 2.00000
4 -23.0042 2.00000
5 -14.2251 2.00000
6 -13.5413 2.00000
7 -12.5957 2.00000
8 -11.3336 2.00000
9 -10.5901 2.00000
10 -10.0941 2.00000
11 -9.7519 2.00000
12 -9.4462 2.00000
13 -9.0218 2.00000
14 -8.6249 2.00000
15 -8.4578 2.00000
16 -8.0854 2.00000
17 -7.8013 2.00000
18 -7.7182 2.00000
19 -7.2140 2.00000
20 -7.0782 2.00000
21 -6.6532 2.00000
22 -6.4372 2.00000
23 -6.3173 2.00001
24 -5.9118 2.06026
25 -5.7717 1.94739
26 -0.2350 0.00000
27 0.2071 0.00000
28 0.4636 0.00000
29 0.6651 0.00000
30 0.8401 0.00000
31 0.9273 0.00000
32 1.3192 0.00000
33 1.4458 0.00000
34 1.5499 0.00000
35 1.6868 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2333 2.00000
2 -23.7524 2.00000
3 -23.5018 2.00000
4 -23.0037 2.00000
5 -14.2234 2.00000
6 -13.5440 2.00000
7 -12.5962 2.00000
8 -11.3282 2.00000
9 -10.5873 2.00000
10 -10.0979 2.00000
11 -9.7527 2.00000
12 -9.4513 2.00000
13 -9.0203 2.00000
14 -8.6271 2.00000
15 -8.4514 2.00000
16 -8.0801 2.00000
17 -7.8040 2.00000
18 -7.7170 2.00000
19 -7.2162 2.00000
20 -7.0783 2.00000
21 -6.6524 2.00000
22 -6.4346 2.00000
23 -6.3191 2.00001
24 -5.9147 2.05905
25 -5.7680 1.93569
26 -0.2180 0.00000
27 0.4361 0.00000
28 0.4413 0.00000
29 0.6073 0.00000
30 0.9011 0.00000
31 0.9538 0.00000
32 1.2833 0.00000
33 1.3631 0.00000
34 1.4330 0.00000
35 1.6027 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
13.678 -16.759 -0.010 -0.026 -0.001 0.013 0.033 0.001
-16.759 20.564 0.013 0.033 0.001 -0.017 -0.042 -0.001
-0.010 0.013 -10.239 0.010 -0.056 12.646 -0.013 0.075
-0.026 0.033 0.010 -10.224 0.038 -0.013 12.627 -0.051
-0.001 0.001 -0.056 0.038 -10.356 0.075 -0.051 12.802
0.013 -0.017 12.646 -0.013 0.075 -15.537 0.017 -0.101
0.033 -0.042 -0.013 12.627 -0.051 0.017 -15.512 0.069
0.001 -0.001 0.075 -0.051 12.802 -0.101 0.069 -15.748
total augmentation occupancy for first ion, spin component: 1
3.021 0.580 0.039 0.090 -0.001 0.016 0.036 -0.000
0.580 0.139 0.034 0.084 0.002 0.007 0.016 -0.000
0.039 0.034 2.279 -0.035 0.125 0.280 -0.017 0.079
0.090 0.084 -0.035 2.254 -0.065 -0.017 0.262 -0.050
-0.001 0.002 0.125 -0.065 2.498 0.080 -0.050 0.438
0.016 0.007 0.280 -0.017 0.080 0.040 -0.005 0.023
0.036 0.016 -0.017 0.262 -0.050 -0.005 0.035 -0.014
-0.000 -0.000 0.079 -0.050 0.438 0.023 -0.014 0.085
------------------------ 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 803.59529 1007.82678 -599.86266 87.82100 -22.41252 -458.12713
Hartree 1363.53714 1522.09689 296.27714 53.74086 -21.81917 -301.34839
E(xc) -203.99325 -203.95716 -205.01955 0.04638 -0.04782 -0.33705
Local -2734.85886 -3095.89029 -290.53930 -138.33473 48.05095 748.59016
n-local 16.40124 13.88748 16.71367 0.10377 -0.48598 0.39313
augment 6.66336 7.29243 7.71584 -0.17933 -0.18754 0.35863
Kinetic 733.47957 744.25602 765.47152 -5.76540 -4.61932 11.64403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6424579 3.0452095 -1.7102830 -2.5674306 -1.5213823 1.1733714
in kB -12.2445728 4.8789656 -2.7401767 -4.1134791 -2.4375242 1.8799491
external PRESSURE = -3.3685946 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.170E+03 0.975E+02 0.424E+02 -.174E+03 -.108E+03 0.378E+00 0.415E+01 0.107E+02 -.988E-04 -.157E-03 0.150E-03
-.210E+03 -.749E+02 -.125E+03 0.225E+03 0.830E+02 0.152E+03 -.151E+02 -.837E+01 -.273E+02 -.312E-03 -.815E-04 -.213E-03
0.210E+03 0.874E+02 -.925E+02 -.233E+03 -.946E+02 0.976E+02 0.235E+02 0.727E+01 -.506E+01 0.297E-03 -.510E-05 0.186E-03
0.125E+03 -.150E+03 0.514E+02 -.136E+03 0.157E+03 -.684E+02 0.120E+02 -.668E+01 0.173E+02 0.171E-03 0.177E-03 0.162E-03
0.724E+02 0.173E+03 0.554E+01 -.728E+02 -.177E+03 -.459E+01 0.495E+00 0.389E+01 -.860E+00 -.188E-03 -.385E-03 0.144E-03
-.172E+03 0.909E+02 0.706E+02 0.174E+03 -.897E+02 -.723E+02 -.254E+01 -.145E+01 0.170E+01 0.313E-03 0.100E-03 -.575E-04
0.957E+02 -.813E+02 -.163E+03 -.925E+02 0.830E+02 0.165E+03 -.279E+01 -.154E+01 -.236E+01 0.104E-03 0.284E-03 0.267E-03
-.544E+02 -.149E+03 0.820E+02 0.604E+02 0.146E+03 -.896E+02 -.642E+01 0.223E+01 0.769E+01 -.186E-03 0.142E-03 -.694E-04
-.139E+01 0.422E+02 -.348E+02 0.203E+01 -.445E+02 0.373E+02 -.635E+00 0.202E+01 -.241E+01 -.122E-04 -.350E-04 0.136E-04
0.300E+02 0.313E+02 0.343E+02 -.316E+02 -.325E+02 -.366E+02 0.162E+01 0.127E+01 0.240E+01 0.303E-04 -.341E-04 0.550E-05
-.261E+02 0.287E+01 0.524E+02 0.267E+02 -.243E+01 -.555E+02 -.505E+00 -.756E+00 0.306E+01 0.193E-05 -.156E-05 -.434E-04
-.419E+02 0.300E+02 -.123E+02 0.443E+02 -.318E+02 0.137E+02 -.234E+01 0.178E+01 -.134E+01 0.370E-05 0.741E-05 0.109E-04
0.393E+02 -.258E+02 -.266E+02 -.415E+02 0.270E+02 0.273E+02 0.247E+01 -.146E+01 -.106E+01 0.300E-04 0.684E-05 0.620E-04
-.167E+02 -.114E+02 -.548E+02 0.189E+02 0.114E+02 0.572E+02 -.238E+01 -.274E+00 -.204E+01 -.175E-04 0.249E-04 0.439E-04
-.771E+01 -.505E+02 0.771E+01 0.913E+01 0.540E+02 -.728E+01 -.277E+01 -.288E+01 -.138E+01 -.289E-05 0.151E-04 -.344E-05
-.126E+01 -.103E+02 0.593E+02 0.860E+00 0.935E+01 -.631E+02 0.529E+00 0.486E+00 0.324E+01 -.171E-04 0.395E-04 -.265E-04
-.346E+02 -.413E+02 0.933E+01 0.360E+02 0.433E+02 -.897E+01 -.212E+01 -.192E+01 0.269E+00 -.806E-04 0.225E-04 -.312E-04
0.301E+02 -.327E+02 0.341E+02 -.329E+02 0.322E+02 -.353E+02 0.371E+01 0.183E+01 0.154E+01 0.237E-04 0.159E-04 -.853E-05
-----------------------------------------------------------------------------------------------
-.715E+01 0.392E+00 -.403E+01 -.639E-13 -.639E-13 -.426E-13 0.714E+01 -.415E+00 0.403E+01 0.608E-04 0.135E-03 0.593E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60923 2.81352 4.90319 0.083579 -0.143521 -0.076674
5.93603 4.99986 5.56896 0.011552 -0.282674 0.053788
2.28161 3.51653 6.24865 0.103816 0.125623 -0.004785
3.35626 5.76550 5.35178 0.948367 0.208867 0.260812
3.17873 2.31910 5.53319 0.036304 -0.088943 0.088093
6.08151 3.54889 4.80120 -0.279389 -0.302941 -0.036632
2.65672 5.06945 6.67139 0.335221 0.155124 -0.057478
4.97302 6.08662 4.76323 -0.445373 -0.183740 0.133858
3.46953 1.36914 6.62826 0.003926 -0.273074 0.045317
2.40295 1.71831 4.40963 -0.037044 0.074429 0.125366
6.33177 3.87794 3.37268 0.118779 -0.315139 -0.064229
7.14883 2.72875 5.42178 -0.012146 -0.021283 0.074244
1.42100 5.78762 7.17165 0.291750 -0.286078 -0.380078
3.75049 5.17059 7.67194 -0.128055 -0.276875 0.417922
4.19123 7.66503 4.52878 -1.349733 0.585342 -0.946843
4.74822 5.84045 3.34284 0.128100 -0.459582 -0.523767
6.01906 7.20160 4.69139 -0.725334 0.107767 0.631494
3.54467 7.24629 4.23004 0.915681 1.376699 0.259592
-----------------------------------------------------------------------------------
total drift: -0.007364 -0.022594 0.000742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3668276962 eV
energy without entropy= -89.3912048382 energy(sigma->0) = -89.37495341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.982 0.004 4.218
2 1.252 2.942 0.008 4.201
3 1.242 2.953 0.006 4.201
4 1.244 2.936 0.005 4.185
5 0.672 0.951 0.303 1.927
6 0.677 0.962 0.305 1.944
7 0.673 0.955 0.297 1.925
8 0.663 0.925 0.295 1.884
9 0.154 0.001 0.000 0.155
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.148
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.157 0.001 0.000 0.157
17 0.146 0.001 0.000 0.147
18 0.141 0.002 0.000 0.143
--------------------------------------------------
tot 9.16 15.61 1.22 26.00
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.950
User time (sec): 157.098
System time (sec): 0.852
Elapsed time (sec): 158.067
Maximum memory used (kb): 894956.
Average memory used (kb): N/A
Minor page faults: 121181
Major page faults: 0
Voluntary context switches: 2162