iterations/neb0_image06_iter57_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:08:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.220 0.483- 6 1.65 5 1.65
2 0.539 0.468 0.405- 6 1.63 8 1.64
3 0.332 0.358 0.672- 5 1.64 7 1.65
4 0.366 0.593 0.555- 7 1.66 8 1.69
5 0.331 0.228 0.573- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.595 0.319 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.294 0.518 0.684- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.497 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.69
9 0.329 0.110 0.663- 5 1.48
10 0.213 0.233 0.480- 5 1.50
11 0.658 0.262 0.323- 6 1.48
12 0.691 0.335 0.555- 6 1.49
13 0.146 0.538 0.680- 7 1.50
14 0.349 0.571 0.812- 7 1.49
15 0.368 0.785 0.425-
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.690 0.537- 8 1.50
18 0.328 0.742 0.476-
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)
0.469582740 0.219839850 0.482737860
0.538616940 0.468015840 0.405246050
0.332166370 0.358225310 0.672030020
0.366005220 0.592894070 0.554786610
0.331379410 0.227547430 0.572530230
0.594622160 0.319270810 0.442840790
0.294314650 0.518008430 0.683888440
0.497483940 0.620105720 0.451361180
0.329484370 0.109934900 0.663029280
0.213403630 0.233037170 0.479664690
0.658091020 0.261698070 0.322616750
0.691303410 0.334930580 0.555371860
0.145898080 0.537864880 0.679944020
0.348610550 0.571402790 0.812369540
0.367726660 0.785250050 0.424586960
0.504272110 0.682902360 0.314974970
0.599335750 0.689501820 0.536725180
0.327789100 0.742087880 0.476353570
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)
0.46958274 0.21983985 0.48273786
0.53861694 0.46801584 0.40524605
0.33216637 0.35822531 0.67203002
0.36600522 0.59289407 0.55478661
0.33137941 0.22754743 0.57253023
0.59462216 0.31927081 0.44284079
0.29431465 0.51800843 0.68388844
0.49748394 0.62010572 0.45136118
0.32948437 0.10993490 0.66302928
0.21340363 0.23303717 0.47966469
0.65809102 0.26169807 0.32261675
0.69130341 0.33493058 0.55537186
0.14589808 0.53786488 0.67994402
0.34861055 0.57140279 0.81236954
0.36772666 0.78525005 0.42458696
0.50427211 0.68290236 0.31497497
0.59933575 0.68950182 0.53672518
0.32778910 0.74208788 0.47635357
position of ions in cartesian coordinates (Angst):
4.69582740 2.19839850 4.82737860
5.38616940 4.68015840 4.05246050
3.32166370 3.58225310 6.72030020
3.66005220 5.92894070 5.54786610
3.31379410 2.27547430 5.72530230
5.94622160 3.19270810 4.42840790
2.94314650 5.18008430 6.83888440
4.97483940 6.20105720 4.51361180
3.29484370 1.09934900 6.63029280
2.13403630 2.33037170 4.79664690
6.58091020 2.61698070 3.22616750
6.91303410 3.34930580 5.55371860
1.45898080 5.37864880 6.79944020
3.48610550 5.71402790 8.12369540
3.67726660 7.85250050 4.24586960
5.04272110 6.82902360 3.14974970
5.99335750 6.89501820 5.36725180
3.27789100 7.42087880 4.76353570
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4062 (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) : 0.3748824E+03 (-0.1430582E+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 = 1146.33757134
-Hartree energ DENC = -2937.50749077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57836199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00075385
eigenvalues EBANDS = -267.25166358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.88235082 eV
energy without entropy = 374.88159697 energy(sigma->0) = 374.88209954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3701842E+03 (-0.3569577E+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 = 1146.33757134
-Hartree energ DENC = -2937.50749077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57836199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00203578
eigenvalues EBANDS = -637.43719512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69810120 eV
energy without entropy = 4.69606543 energy(sigma->0) = 4.69742261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001559E+03 (-0.9982574E+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 = 1146.33757134
-Hartree energ DENC = -2937.50749077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57836199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825862
eigenvalues EBANDS = -737.60931838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45779921 eV
energy without entropy = -95.47605783 energy(sigma->0) = -95.46388542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4542336E+01 (-0.4531440E+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 = 1146.33757134
-Hartree energ DENC = -2937.50749077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57836199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094101
eigenvalues EBANDS = -742.15433707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00013552 eV
energy without entropy = -100.02107652 energy(sigma->0) = -100.00711585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9428367E-01 (-0.9424494E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6985715 magnetization
Broyden mixing:
rms(total) = 0.22496E+01 rms(broyden)= 0.22487E+01
rms(prec ) = 0.27532E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -2937.50749077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57836199
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02049008
eigenvalues EBANDS = -742.24816981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09441918 eV
energy without entropy = -100.11490926 energy(sigma->0) = -100.10124921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8575198E+01 (-0.3072942E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1300357 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3039.86912615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27159484
PAW double counting = 3128.76249948 -3067.13160212
entropy T*S EENTRO = 0.02284760
eigenvalues EBANDS = -636.54815689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51922070 eV
energy without entropy = -91.54206830 energy(sigma->0) = -91.52683656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8322647E+00 (-0.1685699E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0423847 magnetization
Broyden mixing:
rms(total) = 0.47993E+00 rms(broyden)= 0.47986E+00
rms(prec ) = 0.58545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1178 1.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3066.55510998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36756855
PAW double counting = 4782.68431950 -4721.16648681
entropy T*S EENTRO = 0.02477143
eigenvalues EBANDS = -611.01474122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68695599 eV
energy without entropy = -90.71172742 energy(sigma->0) = -90.69521313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3835058E+00 (-0.5332121E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0618820 magnetization
Broyden mixing:
rms(total) = 0.16348E+00 rms(broyden)= 0.16346E+00
rms(prec ) = 0.22575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.1794 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3082.70782709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63316532
PAW double counting = 5526.55193079 -5465.03544699
entropy T*S EENTRO = 0.02361859
eigenvalues EBANDS = -595.74161337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30345021 eV
energy without entropy = -90.32706880 energy(sigma->0) = -90.31132307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9028251E-01 (-0.1286384E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0637748 magnetization
Broyden mixing:
rms(total) = 0.42838E-01 rms(broyden)= 0.42818E-01
rms(prec ) = 0.88099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
2.3924 1.0906 1.0906 1.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3099.10261748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62478445
PAW double counting = 5815.25856530 -5753.79310347
entropy T*S EENTRO = 0.02168080
eigenvalues EBANDS = -580.19519983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21316769 eV
energy without entropy = -90.23484850 energy(sigma->0) = -90.22039463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9975366E-02 (-0.4309523E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0542861 magnetization
Broyden mixing:
rms(total) = 0.31122E-01 rms(broyden)= 0.31110E-01
rms(prec ) = 0.56595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
2.3781 2.3781 0.9573 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3108.33809332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98729060
PAW double counting = 5829.27594876 -5767.82270909
entropy T*S EENTRO = 0.02079443
eigenvalues EBANDS = -571.29914624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20319233 eV
energy without entropy = -90.22398676 energy(sigma->0) = -90.21012380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4608473E-02 (-0.1481494E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0624397 magnetization
Broyden mixing:
rms(total) = 0.18350E-01 rms(broyden)= 0.18338E-01
rms(prec ) = 0.34723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.5583 2.2998 1.0284 1.0284 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3110.16860241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91686770
PAW double counting = 5743.13775612 -5681.63909266
entropy T*S EENTRO = 0.02146635
eigenvalues EBANDS = -569.44891843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20780080 eV
energy without entropy = -90.22926715 energy(sigma->0) = -90.21495625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.9615111E-03 (-0.3517295E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0605056 magnetization
Broyden mixing:
rms(total) = 0.13402E-01 rms(broyden)= 0.13401E-01
rms(prec ) = 0.25246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
2.7666 2.7666 0.9593 1.2263 1.2263 1.1290 1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3112.64565393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01205454
PAW double counting = 5763.82322416 -5702.32920095
entropy T*S EENTRO = 0.02100068
eigenvalues EBANDS = -567.06290935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20876231 eV
energy without entropy = -90.22976299 energy(sigma->0) = -90.21576254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4554242E-02 (-0.4593848E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0580277 magnetization
Broyden mixing:
rms(total) = 0.95060E-02 rms(broyden)= 0.94961E-02
rms(prec ) = 0.15521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
3.3173 2.4371 2.0486 0.9321 1.1189 1.1189 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3114.58060520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02781379
PAW double counting = 5756.58885449 -5695.08527697
entropy T*S EENTRO = 0.01987766
eigenvalues EBANDS = -565.15670285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21331655 eV
energy without entropy = -90.23319421 energy(sigma->0) = -90.21994244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1858824E-02 (-0.7871556E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0581049 magnetization
Broyden mixing:
rms(total) = 0.75399E-02 rms(broyden)= 0.75395E-02
rms(prec ) = 0.11519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
4.1313 2.5302 2.2393 1.1467 1.1467 0.9547 0.9547 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3115.48533221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05468149
PAW double counting = 5766.87600618 -5705.37146171
entropy T*S EENTRO = 0.01985404
eigenvalues EBANDS = -564.28164571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21517538 eV
energy without entropy = -90.23502942 energy(sigma->0) = -90.22179339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2422179E-02 (-0.9244465E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0576116 magnetization
Broyden mixing:
rms(total) = 0.30356E-02 rms(broyden)= 0.30297E-02
rms(prec ) = 0.56999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8119
5.3843 2.7032 2.0458 1.7206 1.1204 1.1204 0.9557 0.9557 1.0563 1.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.03171105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06278131
PAW double counting = 5767.41871354 -5705.91690475
entropy T*S EENTRO = 0.02009974
eigenvalues EBANDS = -563.74329887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21759756 eV
energy without entropy = -90.23769729 energy(sigma->0) = -90.22429747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2333978E-02 (-0.3554609E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0584185 magnetization
Broyden mixing:
rms(total) = 0.26764E-02 rms(broyden)= 0.26752E-02
rms(prec ) = 0.39766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
5.9743 2.7135 2.5761 1.6438 1.0247 1.0247 1.0869 1.0869 1.0541 1.0541
0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.04572058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04957692
PAW double counting = 5763.16549052 -5701.66290316
entropy T*S EENTRO = 0.02009498
eigenvalues EBANDS = -563.71919274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21993153 eV
energy without entropy = -90.24002651 energy(sigma->0) = -90.22662986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8202104E-03 (-0.6564261E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0581960 magnetization
Broyden mixing:
rms(total) = 0.19626E-02 rms(broyden)= 0.19624E-02
rms(prec ) = 0.27933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
6.5181 2.9166 2.4974 1.6745 1.6745 1.0762 1.0762 1.1361 1.1361 1.0658
0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.19487187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05504664
PAW double counting = 5766.24499299 -5704.74376884
entropy T*S EENTRO = 0.01992050
eigenvalues EBANDS = -563.57479370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22075174 eV
energy without entropy = -90.24067224 energy(sigma->0) = -90.22739191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.6850655E-03 (-0.1714550E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0582574 magnetization
Broyden mixing:
rms(total) = 0.13202E-02 rms(broyden)= 0.13182E-02
rms(prec ) = 0.17836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.1611 3.5789 2.6325 2.0371 1.0956 1.0956 1.2322 1.1305 1.1305 0.9331
0.9331 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.08962617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04849625
PAW double counting = 5765.63560761 -5704.13384924
entropy T*S EENTRO = 0.01965924
eigenvalues EBANDS = -563.67444703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22143681 eV
energy without entropy = -90.24109605 energy(sigma->0) = -90.22798989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.9573607E-04 (-0.2109993E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0583718 magnetization
Broyden mixing:
rms(total) = 0.91915E-03 rms(broyden)= 0.91903E-03
rms(prec ) = 0.11770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.4465 3.7245 2.5994 2.1436 1.4864 1.1016 1.1016 1.0298 1.0298 1.0898
1.0898 0.9512 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.07770935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04732089
PAW double counting = 5765.15117432 -5703.64951258
entropy T*S EENTRO = 0.01972531
eigenvalues EBANDS = -563.68525367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22153255 eV
energy without entropy = -90.24125786 energy(sigma->0) = -90.22810765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.9373932E-04 (-0.1537619E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0583593 magnetization
Broyden mixing:
rms(total) = 0.44602E-03 rms(broyden)= 0.44564E-03
rms(prec ) = 0.63316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.6324 4.2289 2.5652 2.5652 1.7602 1.1054 1.1054 1.1258 1.1258 1.1152
1.0203 0.9564 0.9564 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.05936991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04651547
PAW double counting = 5765.33504636 -5703.83326315
entropy T*S EENTRO = 0.01973566
eigenvalues EBANDS = -563.70301325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22162629 eV
energy without entropy = -90.24136194 energy(sigma->0) = -90.22820484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.7232922E-04 (-0.9991986E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0582724 magnetization
Broyden mixing:
rms(total) = 0.29827E-03 rms(broyden)= 0.29811E-03
rms(prec ) = 0.41508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9158
7.7358 4.3063 2.5836 2.5836 1.5874 1.5874 1.1212 1.1212 1.0381 1.0381
1.1221 1.1221 0.9598 0.9591 0.9591 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.05579301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04674729
PAW double counting = 5765.59413568 -5704.09254077
entropy T*S EENTRO = 0.01971112
eigenvalues EBANDS = -563.70668146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22169861 eV
energy without entropy = -90.24140974 energy(sigma->0) = -90.22826899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1190047E-04 (-0.2927563E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0582543 magnetization
Broyden mixing:
rms(total) = 0.21220E-03 rms(broyden)= 0.21205E-03
rms(prec ) = 0.30999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.9274 4.6790 2.6087 2.6087 1.9078 1.9078 1.1286 1.1286 1.0293 1.0293
1.1017 1.1017 1.0167 1.0167 0.9010 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.06106456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04710466
PAW double counting = 5765.55389257 -5704.05234013
entropy T*S EENTRO = 0.01967344
eigenvalues EBANDS = -563.70169904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22171052 eV
energy without entropy = -90.24138395 energy(sigma->0) = -90.22826833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.8040859E-05 (-0.2057781E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0582543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33757134
-Hartree energ DENC = -3116.06101228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04716844
PAW double counting = 5765.45968523 -5703.95807295
entropy T*S EENTRO = 0.01962847
eigenvalues EBANDS = -563.70183800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22171856 eV
energy without entropy = -90.24134703 energy(sigma->0) = -90.22826138
--------------------------------------------------------------------------------------------------------
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 -79.5797 2 -79.5387 3 -79.6368 4 -79.6230 5 -93.0602
6 -92.9966 7 -93.2325 8 -93.3766 9 -39.5246 10 -39.5841
11 -39.6333 12 -39.6085 13 -39.7702 14 -39.7263 15 -40.6007
16 -39.6516 17 -39.6489 18 -41.0643
E-fermi : -5.6290 XC(G=0): -2.5679 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2504 2.00000
2 -23.6912 2.00000
3 -23.6815 2.00000
4 -23.0983 2.00000
5 -14.3296 2.00000
6 -13.0783 2.00000
7 -12.9954 2.00000
8 -11.2355 2.00000
9 -10.7202 2.00000
10 -10.0554 2.00000
11 -9.5282 2.00000
12 -9.2140 2.00000
13 -9.1757 2.00000
14 -8.9346 2.00000
15 -8.4195 2.00000
16 -8.3255 2.00000
17 -7.9669 2.00000
18 -7.4485 2.00000
19 -7.4044 2.00000
20 -6.9992 2.00000
21 -6.9017 2.00000
22 -6.4481 2.00000
23 -6.1701 2.00088
24 -5.9771 2.03363
25 -5.7843 1.96770
26 0.0315 0.00000
27 0.2479 0.00000
28 0.4181 0.00000
29 0.6606 0.00000
30 0.7916 0.00000
31 1.2906 0.00000
32 1.3787 0.00000
33 1.5237 0.00000
34 1.6133 0.00000
35 1.6718 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2508 2.00000
2 -23.6917 2.00000
3 -23.6819 2.00000
4 -23.0989 2.00000
5 -14.3298 2.00000
6 -13.0787 2.00000
7 -12.9957 2.00000
8 -11.2360 2.00000
9 -10.7204 2.00000
10 -10.0548 2.00000
11 -9.5294 2.00000
12 -9.2143 2.00000
13 -9.1767 2.00000
14 -8.9347 2.00000
15 -8.4194 2.00000
16 -8.3268 2.00000
17 -7.9672 2.00000
18 -7.4493 2.00000
19 -7.4052 2.00000
20 -7.0010 2.00000
21 -6.9028 2.00000
22 -6.4482 2.00000
23 -6.1692 2.00090
24 -5.9794 2.03268
25 -5.7871 1.97521
26 0.2200 0.00000
27 0.2584 0.00000
28 0.4160 0.00000
29 0.6449 0.00000
30 0.7299 0.00000
31 1.0063 0.00000
32 1.3610 0.00000
33 1.4349 0.00000
34 1.5853 0.00000
35 1.7250 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2508 2.00000
2 -23.6917 2.00000
3 -23.6821 2.00000
4 -23.0988 2.00000
5 -14.3286 2.00000
6 -13.0824 2.00000
7 -12.9957 2.00000
8 -11.2278 2.00000
9 -10.7188 2.00000
10 -10.0629 2.00000
11 -9.5342 2.00000
12 -9.2181 2.00000
13 -9.1792 2.00000
14 -8.9357 2.00000
15 -8.4167 2.00000
16 -8.3101 2.00000
17 -7.9771 2.00000
18 -7.4341 2.00000
19 -7.4049 2.00000
20 -7.0034 2.00000
21 -6.8981 2.00000
22 -6.4558 2.00000
23 -6.1690 2.00090
24 -5.9938 2.02705
25 -5.7819 1.96095
26 0.1186 0.00000
27 0.3693 0.00000
28 0.4090 0.00000
29 0.5939 0.00000
30 0.9353 0.00000
31 1.1947 0.00000
32 1.2847 0.00000
33 1.3698 0.00000
34 1.5545 0.00000
35 1.6765 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2508 2.00000
2 -23.6917 2.00000
3 -23.6821 2.00000
4 -23.0988 2.00000
5 -14.3298 2.00000
6 -13.0786 2.00000
7 -12.9957 2.00000
8 -11.2359 2.00000
9 -10.7206 2.00000
10 -10.0558 2.00000
11 -9.5285 2.00000
12 -9.2150 2.00000
13 -9.1764 2.00000
14 -8.9350 2.00000
15 -8.4192 2.00000
16 -8.3256 2.00000
17 -7.9682 2.00000
18 -7.4494 2.00000
19 -7.4053 2.00000
20 -7.0004 2.00000
21 -6.9003 2.00000
22 -6.4491 2.00000
23 -6.1727 2.00083
24 -5.9777 2.03340
25 -5.7860 1.97239
26 0.2105 0.00000
27 0.2398 0.00000
28 0.4336 0.00000
29 0.5930 0.00000
30 0.8083 0.00000
31 0.8865 0.00000
32 1.4077 0.00000
33 1.5282 0.00000
34 1.6748 0.00000
35 1.7070 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2508 2.00000
2 -23.6917 2.00000
3 -23.6819 2.00000
4 -23.0988 2.00000
5 -14.3286 2.00000
6 -13.0826 2.00000
7 -12.9957 2.00000
8 -11.2277 2.00000
9 -10.7183 2.00000
10 -10.0620 2.00000
11 -9.5350 2.00000
12 -9.2181 2.00000
13 -9.1796 2.00000
14 -8.9354 2.00000
15 -8.4161 2.00000
16 -8.3107 2.00000
17 -7.9769 2.00000
18 -7.4338 2.00000
19 -7.4051 2.00000
20 -7.0044 2.00000
21 -6.8986 2.00000
22 -6.4549 2.00000
23 -6.1673 2.00094
24 -5.9951 2.02655
25 -5.7840 1.96692
26 0.2979 0.00000
27 0.3770 0.00000
28 0.4717 0.00000
29 0.6388 0.00000
30 0.8333 0.00000
31 0.9145 0.00000
32 1.2801 0.00000
33 1.4407 0.00000
34 1.4426 0.00000
35 1.5591 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2506 2.00000
2 -23.6917 2.00000
3 -23.6821 2.00000
4 -23.0987 2.00000
5 -14.3286 2.00000
6 -13.0824 2.00000
7 -12.9956 2.00000
8 -11.2278 2.00000
9 -10.7185 2.00000
10 -10.0630 2.00000
11 -9.5340 2.00000
12 -9.2187 2.00000
13 -9.1796 2.00000
14 -8.9358 2.00000
15 -8.4158 2.00000
16 -8.3096 2.00000
17 -7.9779 2.00000
18 -7.4341 2.00000
19 -7.4049 2.00000
20 -7.0037 2.00000
21 -6.8961 2.00000
22 -6.4557 2.00000
23 -6.1707 2.00087
24 -5.9933 2.02721
25 -5.7829 1.96366
26 0.2421 0.00000
27 0.3278 0.00000
28 0.5025 0.00000
29 0.6062 0.00000
30 0.9320 0.00000
31 0.9766 0.00000
32 1.1990 0.00000
33 1.3768 0.00000
34 1.5438 0.00000
35 1.6551 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2508 2.00000
2 -23.6916 2.00000
3 -23.6820 2.00000
4 -23.0988 2.00000
5 -14.3298 2.00000
6 -13.0786 2.00000
7 -12.9957 2.00000
8 -11.2360 2.00000
9 -10.7201 2.00000
10 -10.0548 2.00000
11 -9.5293 2.00000
12 -9.2150 2.00000
13 -9.1770 2.00000
14 -8.9346 2.00000
15 -8.4186 2.00000
16 -8.3263 2.00000
17 -7.9682 2.00000
18 -7.4493 2.00000
19 -7.4054 2.00000
20 -7.0011 2.00000
21 -6.9008 2.00000
22 -6.4483 2.00000
23 -6.1708 2.00087
24 -5.9789 2.03286
25 -5.7880 1.97769
26 0.1950 0.00000
27 0.3583 0.00000
28 0.5100 0.00000
29 0.6388 0.00000
30 0.7854 0.00000
31 0.9714 0.00000
32 1.2700 0.00000
33 1.3903 0.00000
34 1.5067 0.00000
35 1.5742 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2503 2.00000
2 -23.6914 2.00000
3 -23.6817 2.00000
4 -23.0984 2.00000
5 -14.3285 2.00000
6 -13.0823 2.00000
7 -12.9954 2.00000
8 -11.2273 2.00000
9 -10.7178 2.00000
10 -10.0617 2.00000
11 -9.5346 2.00000
12 -9.2182 2.00000
13 -9.1798 2.00000
14 -8.9350 2.00000
15 -8.4149 2.00000
16 -8.3101 2.00000
17 -7.9772 2.00000
18 -7.4332 2.00000
19 -7.4045 2.00000
20 -7.0038 2.00000
21 -6.8963 2.00000
22 -6.4545 2.00000
23 -6.1686 2.00091
24 -5.9938 2.02703
25 -5.7844 1.96797
26 0.2815 0.00000
27 0.4472 0.00000
28 0.5257 0.00000
29 0.6324 0.00000
30 0.9260 0.00000
31 1.0106 0.00000
32 1.2353 0.00000
33 1.2501 0.00000
34 1.4752 0.00000
35 1.5708 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
13.660 -16.736 -0.050 -0.024 0.006 0.063 0.030 -0.007
-16.736 20.535 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.235 0.010 -0.038 12.641 -0.013 0.051
-0.024 0.030 0.010 -10.230 0.058 -0.013 12.633 -0.078
0.006 -0.007 -0.038 0.058 -10.319 0.051 -0.078 12.753
0.063 -0.080 12.641 -0.013 0.051 -15.531 0.017 -0.069
0.030 -0.038 -0.013 12.633 -0.078 0.017 -15.520 0.105
-0.007 0.009 0.051 -0.078 12.753 -0.069 0.105 -15.682
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.174 0.079 -0.019 0.071 0.032 -0.008
0.566 0.140 0.163 0.077 -0.018 0.033 0.015 -0.004
0.174 0.163 2.277 -0.026 0.075 0.289 -0.014 0.053
0.079 0.077 -0.026 2.285 -0.114 -0.014 0.284 -0.080
-0.019 -0.018 0.075 -0.114 2.435 0.053 -0.080 0.402
0.071 0.033 0.289 -0.014 0.053 0.041 -0.004 0.015
0.032 0.015 -0.014 0.284 -0.080 -0.004 0.041 -0.022
-0.008 -0.004 0.053 -0.080 0.402 0.015 -0.022 0.074
------------------------ 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 14.51896 1298.26008 -166.44361 -68.25521 -51.67596 -734.24130
Hartree 747.42666 1728.97001 639.65521 -52.13270 -39.85291 -482.45264
E(xc) -204.59318 -203.84992 -204.85740 -0.15458 -0.19042 -0.62882
Local -1340.98149 -3584.68959 -1062.23581 119.56980 89.56257 1195.04557
n-local 13.27252 13.36022 16.22410 1.15153 1.35640 -0.40853
augment 7.75115 7.04564 7.73770 -0.11260 -0.15633 0.76605
Kinetic 751.11137 734.51649 757.59447 -2.22137 0.09645 23.30018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9609506 1.1459792 -4.7922707 -2.1551227 -0.8602091 1.3805006
in kB -6.3461452 1.8360619 -7.6780674 -3.4528887 -1.3782076 2.2118067
external PRESSURE = -4.0627169 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
-----------------------------------------------------------------------------------------------
-.397E+02 0.204E+03 0.716E+02 0.420E+02 -.225E+03 -.813E+02 -.231E+01 0.204E+02 0.981E+01 -.255E-02 -.185E-02 0.124E-02
-.102E+03 -.357E+02 0.169E+03 0.987E+02 0.361E+02 -.187E+03 0.350E+01 -.507E+00 0.175E+02 -.134E-02 -.706E-03 0.794E-03
0.623E+02 0.699E+02 -.190E+03 -.546E+02 -.756E+02 0.207E+03 -.796E+01 0.592E+01 -.169E+02 -.102E-02 -.144E-02 0.881E-03
0.873E+02 -.143E+03 -.157E+02 -.954E+02 0.151E+03 0.104E+02 0.822E+01 -.823E+01 0.533E+01 -.176E-02 -.156E-03 0.147E-02
0.122E+03 0.141E+03 -.903E+01 -.124E+03 -.144E+03 0.971E+01 0.223E+01 0.208E+01 -.662E+00 -.359E-03 -.639E-04 0.669E-03
-.177E+03 0.713E+02 0.395E+02 0.180E+03 -.714E+02 -.398E+02 -.308E+01 -.126E-01 0.338E+00 -.141E-02 -.141E-02 0.620E-03
0.113E+03 -.816E+02 -.144E+03 -.115E+03 0.822E+02 0.147E+03 0.173E+01 -.693E+00 -.278E+01 -.630E-03 -.144E-02 0.773E-03
-.731E+02 -.159E+03 0.601E+02 0.803E+02 0.159E+03 -.618E+02 -.702E+01 -.696E+00 0.212E+01 -.738E-03 0.355E-03 0.505E-03
0.109E+02 0.422E+02 -.296E+02 -.110E+02 -.448E+02 0.315E+02 0.188E-01 0.252E+01 -.199E+01 -.138E-03 0.146E-03 -.621E-04
0.462E+02 0.147E+02 0.267E+02 -.484E+02 -.146E+02 -.285E+02 0.242E+01 -.101E+00 0.192E+01 0.117E-03 -.807E-04 0.249E-03
-.329E+02 0.225E+02 0.399E+02 0.344E+02 -.238E+02 -.427E+02 -.138E+01 0.126E+01 0.266E+01 -.280E-04 -.223E-03 -.890E-04
-.468E+02 0.510E+01 -.286E+02 0.489E+02 -.488E+01 0.310E+02 -.204E+01 -.353E+00 -.235E+01 0.413E-04 -.137E-03 0.253E-03
0.510E+02 -.129E+02 -.125E+02 -.539E+02 0.133E+02 0.123E+02 0.310E+01 -.405E+00 0.455E-01 0.111E-03 -.129E-03 0.107E-03
-.494E+01 -.217E+02 -.492E+02 0.611E+01 0.228E+02 0.517E+02 -.114E+01 -.113E+01 -.273E+01 -.186E-03 -.905E-04 -.387E-04
0.393E+01 -.399E+02 0.277E+02 -.249E+01 0.431E+02 -.306E+02 -.211E+01 -.275E+01 0.309E+01 -.251E-03 0.229E-03 0.184E-03
-.885E+01 -.297E+02 0.453E+02 0.865E+01 0.309E+02 -.478E+02 -.290E+00 -.122E+01 0.283E+01 -.145E-03 0.191E-03 -.126E-03
-.403E+02 -.325E+02 -.189E+02 0.423E+02 0.338E+02 0.206E+02 -.211E+01 -.144E+01 -.175E+01 -.782E-04 0.156E-03 0.213E-03
0.336E+02 -.323E+02 0.361E+01 -.362E+02 0.311E+02 -.110E+01 0.267E+01 0.247E+01 -.315E+01 -.209E-03 0.234E-03 0.151E-03
-----------------------------------------------------------------------------------------------
0.556E+01 -.171E+02 -.133E+02 0.639E-13 0.114E-12 -.573E-13 -.553E+01 0.171E+02 0.133E+02 -.106E-01 -.643E-02 0.779E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69583 2.19840 4.82738 -0.035127 0.075402 0.131962
5.38617 4.68016 4.05246 0.311039 -0.158829 -0.011507
3.32166 3.58225 6.72030 -0.195141 0.162247 0.230217
3.66005 5.92894 5.54787 0.102589 -0.426875 0.130062
3.31379 2.27547 5.72530 -0.020783 -0.210780 0.020609
5.94622 3.19271 4.42841 -0.041907 -0.036235 0.018136
2.94315 5.18008 6.83888 0.394162 -0.102379 -0.389956
4.97484 6.20106 4.51361 0.218314 -0.513664 0.399811
3.29484 1.09935 6.63029 -0.063566 -0.108654 -0.108049
2.13404 2.33037 4.79665 0.174016 -0.007007 0.134645
6.58091 2.61698 3.22617 0.097594 -0.085631 -0.098272
6.91303 3.34931 5.55372 -0.019420 -0.133920 0.055754
1.45898 5.37865 6.79944 0.180420 0.002880 -0.148661
3.48611 5.71403 8.12370 0.029745 -0.070324 -0.132354
3.67727 7.85250 4.24587 -0.659396 0.476965 0.158499
5.04272 6.82902 3.14975 -0.482732 0.015560 0.304222
5.99336 6.89502 5.36725 -0.100640 -0.096613 -0.059097
3.27789 7.42088 4.76354 0.110830 1.217858 -0.636022
-----------------------------------------------------------------------------------
total drift: 0.015910 0.004229 -0.037585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2217185560 eV
energy without entropy= -90.2413470287 energy(sigma->0) = -90.22826138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.237 2.981 0.005 4.223
3 1.236 2.974 0.005 4.215
4 1.236 2.968 0.004 4.208
5 0.673 0.953 0.303 1.929
6 0.674 0.964 0.310 1.948
7 0.670 0.943 0.298 1.911
8 0.666 0.918 0.292 1.875
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.67 1.22 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.127
User time (sec): 161.327
System time (sec): 0.800
Elapsed time (sec): 162.401
Maximum memory used (kb): 891132.
Average memory used (kb): N/A
Minor page faults: 172272
Major page faults: 0
Voluntary context switches: 3911