iterations/neb0_image06_iter76_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:01:23
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 0.468 0.222 0.487- 5 1.64 6 1.65
2 0.542 0.468 0.408- 6 1.62 8 1.63
3 0.327 0.356 0.678- 5 1.64 7 1.65
4 0.366 0.589 0.550- 7 1.64 8 1.70
5 0.331 0.226 0.577- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.296 0.517 0.680- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.499 0.620 0.450- 17 1.49 16 1.51 2 1.63 4 1.70
9 0.328 0.106 0.663- 5 1.48
10 0.216 0.232 0.483- 5 1.48
11 0.656 0.268 0.319- 6 1.48
12 0.689 0.334 0.557- 6 1.49
13 0.148 0.539 0.675- 7 1.49
14 0.350 0.570 0.809- 7 1.49
15 0.369 0.787 0.426-
16 0.505 0.681 0.312- 8 1.51
17 0.598 0.693 0.534- 8 1.49
18 0.329 0.746 0.480-
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)
0.468457410 0.222187930 0.487053150
0.541508340 0.468364080 0.408114800
0.327076480 0.355503210 0.677607510
0.365529470 0.588586630 0.549859880
0.330981120 0.225786760 0.576881100
0.594102030 0.319399850 0.443399510
0.295572780 0.516945940 0.680257400
0.498937180 0.620010130 0.449947220
0.327835860 0.105722900 0.663080000
0.216088670 0.231602460 0.483158640
0.656111970 0.268303620 0.318889460
0.688967390 0.333958990 0.557132630
0.148331770 0.539352990 0.674912190
0.349867540 0.569906430 0.808534170
0.368916300 0.786611980 0.426405710
0.504739250 0.681120510 0.312114030
0.598462230 0.692783150 0.533564240
0.328600320 0.746370400 0.480146370
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)
0.46845741 0.22218793 0.48705315
0.54150834 0.46836408 0.40811480
0.32707648 0.35550321 0.67760751
0.36552947 0.58858663 0.54985988
0.33098112 0.22578676 0.57688110
0.59410203 0.31939985 0.44339951
0.29557278 0.51694594 0.68025740
0.49893718 0.62001013 0.44994722
0.32783586 0.10572290 0.66308000
0.21608867 0.23160246 0.48315864
0.65611197 0.26830362 0.31888946
0.68896739 0.33395899 0.55713263
0.14833177 0.53935299 0.67491219
0.34986754 0.56990643 0.80853417
0.36891630 0.78661198 0.42640571
0.50473925 0.68112051 0.31211403
0.59846223 0.69278315 0.53356424
0.32860032 0.74637040 0.48014637
position of ions in cartesian coordinates (Angst):
4.68457410 2.22187930 4.87053150
5.41508340 4.68364080 4.08114800
3.27076480 3.55503210 6.77607510
3.65529470 5.88586630 5.49859880
3.30981120 2.25786760 5.76881100
5.94102030 3.19399850 4.43399510
2.95572780 5.16945940 6.80257400
4.98937180 6.20010130 4.49947220
3.27835860 1.05722900 6.63080000
2.16088670 2.31602460 4.83158640
6.56111970 2.68303620 3.18889460
6.88967390 3.33958990 5.57132630
1.48331770 5.39352990 6.74912190
3.49867540 5.69906430 8.08534170
3.68916300 7.86611980 4.26405710
5.04739250 6.81120510 3.12114030
5.98462230 6.92783150 5.33564240
3.28600320 7.46370400 4.80146370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4063 (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) : 0.3763273E+03 (-0.1431534E+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 = 1153.62334851
-Hartree energ DENC = -2942.51501152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66754280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00586782
eigenvalues EBANDS = -268.16756205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.32726792 eV
energy without entropy = 376.33313574 energy(sigma->0) = 376.32922386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3721218E+03 (-0.3598035E+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 = 1153.62334851
-Hartree energ DENC = -2942.51501152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66754280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00395896
eigenvalues EBANDS = -640.29921079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.20544596 eV
energy without entropy = 4.20148699 energy(sigma->0) = 4.20412630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9980591E+02 (-0.9948522E+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 = 1153.62334851
-Hartree energ DENC = -2942.51501152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66754280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678254
eigenvalues EBANDS = -740.11794118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60046086 eV
energy without entropy = -95.61724340 energy(sigma->0) = -95.60605504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4560636E+01 (-0.4549744E+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 = 1153.62334851
-Hartree energ DENC = -2942.51501152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66754280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927367
eigenvalues EBANDS = -744.68106855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16109709 eV
energy without entropy = -100.18037076 energy(sigma->0) = -100.16752165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9345030E-01 (-0.9341300E-01)
number of electron 50.0000056 magnetization
augmentation part 2.7037539 magnetization
Broyden mixing:
rms(total) = 0.22703E+01 rms(broyden)= 0.22694E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -2942.51501152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66754280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01890405
eigenvalues EBANDS = -744.77414922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25454739 eV
energy without entropy = -100.27345144 energy(sigma->0) = -100.26084874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8648605E+01 (-0.3081252E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1377835 magnetization
Broyden mixing:
rms(total) = 0.11830E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3045.37518460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.39201877
PAW double counting = 3157.56125191 -3095.95225909
entropy T*S EENTRO = 0.02285570
eigenvalues EBANDS = -638.51312431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60594192 eV
energy without entropy = -91.62879761 energy(sigma->0) = -91.61356048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8491892E+00 (-0.1701662E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0480478 magnetization
Broyden mixing:
rms(total) = 0.48140E+00 rms(broyden)= 0.48134E+00
rms(prec ) = 0.58658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1171 1.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3072.74773673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53413284
PAW double counting = 4870.82888839 -4809.34848824
entropy T*S EENTRO = 0.02445612
eigenvalues EBANDS = -612.30650483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75675274 eV
energy without entropy = -90.78120886 energy(sigma->0) = -90.76490478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3841667E+00 (-0.5271577E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0674064 magnetization
Broyden mixing:
rms(total) = 0.16561E+00 rms(broyden)= 0.16559E+00
rms(prec ) = 0.22737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1870 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3088.88198255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79715652
PAW double counting = 5629.77350441 -5568.29845369
entropy T*S EENTRO = 0.02344959
eigenvalues EBANDS = -597.04476006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37258607 eV
energy without entropy = -90.39603566 energy(sigma->0) = -90.38040260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9064793E-01 (-0.1309763E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0697684 magnetization
Broyden mixing:
rms(total) = 0.42459E-01 rms(broyden)= 0.42439E-01
rms(prec ) = 0.87539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.3937 1.0941 1.0941 1.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3105.36026694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79871104
PAW double counting = 5934.06397983 -5872.64059193
entropy T*S EENTRO = 0.02235498
eigenvalues EBANDS = -581.42462483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28193814 eV
energy without entropy = -90.30429312 energy(sigma->0) = -90.28938980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9728566E-02 (-0.4157588E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0603831 magnetization
Broyden mixing:
rms(total) = 0.30279E-01 rms(broyden)= 0.30267E-01
rms(prec ) = 0.55323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
2.3911 2.3911 0.9412 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3114.75622337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16448985
PAW double counting = 5948.42551454 -5887.01394035
entropy T*S EENTRO = 0.02230757
eigenvalues EBANDS = -572.37285753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27220957 eV
energy without entropy = -90.29451714 energy(sigma->0) = -90.27964543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4384320E-02 (-0.1135527E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0668573 magnetization
Broyden mixing:
rms(total) = 0.15465E-01 rms(broyden)= 0.15454E-01
rms(prec ) = 0.32154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.6016 2.2475 1.0318 1.0738 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3116.73410943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10769298
PAW double counting = 5866.68195358 -5805.22741890
entropy T*S EENTRO = 0.02326716
eigenvalues EBANDS = -570.38647900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27659389 eV
energy without entropy = -90.29986105 energy(sigma->0) = -90.28434961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1710360E-02 (-0.2660450E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0658733 magnetization
Broyden mixing:
rms(total) = 0.11493E-01 rms(broyden)= 0.11492E-01
rms(prec ) = 0.23325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
3.0297 2.7100 1.2932 1.2932 0.9716 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3119.06443928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18988208
PAW double counting = 5883.95546607 -5822.50198505
entropy T*S EENTRO = 0.02316163
eigenvalues EBANDS = -568.13888941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27830425 eV
energy without entropy = -90.30146588 energy(sigma->0) = -90.28602480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4486978E-02 (-0.2657588E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0653568 magnetization
Broyden mixing:
rms(total) = 0.84269E-02 rms(broyden)= 0.84223E-02
rms(prec ) = 0.13974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
3.4338 2.4759 2.0359 0.9178 1.1026 1.1026 1.0426 1.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3120.94155771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19820650
PAW double counting = 5873.40190859 -5811.93832379
entropy T*S EENTRO = 0.02295281
eigenvalues EBANDS = -566.28447734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28279123 eV
energy without entropy = -90.30574404 energy(sigma->0) = -90.29044217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1822207E-02 (-0.4216695E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0647798 magnetization
Broyden mixing:
rms(total) = 0.52535E-02 rms(broyden)= 0.52531E-02
rms(prec ) = 0.92429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
4.6135 2.6203 2.2230 0.9479 1.0525 1.1683 1.1683 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3121.79444308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22599764
PAW double counting = 5885.07782684 -5823.61595481
entropy T*S EENTRO = 0.02325297
eigenvalues EBANDS = -565.45979271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28461344 eV
energy without entropy = -90.30786641 energy(sigma->0) = -90.29236443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3280800E-02 (-0.9937774E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0635698 magnetization
Broyden mixing:
rms(total) = 0.37592E-02 rms(broyden)= 0.37538E-02
rms(prec ) = 0.57686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
5.6032 2.7127 2.2306 1.7361 0.9544 0.9544 1.1083 1.1083 1.0582 1.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.44884086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23476412
PAW double counting = 5886.69755051 -5825.23878243
entropy T*S EENTRO = 0.02366458
eigenvalues EBANDS = -564.81474987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28789424 eV
energy without entropy = -90.31155881 energy(sigma->0) = -90.29578243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1628351E-02 (-0.2209339E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0642686 magnetization
Broyden mixing:
rms(total) = 0.22233E-02 rms(broyden)= 0.22227E-02
rms(prec ) = 0.33787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
5.9685 2.7474 2.4024 1.7285 1.0689 1.0689 1.0841 1.0841 0.8899 0.9966
0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.42282822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22468613
PAW double counting = 5884.18155755 -5822.72140865
entropy T*S EENTRO = 0.02365849
eigenvalues EBANDS = -564.83368760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28952259 eV
energy without entropy = -90.31318108 energy(sigma->0) = -90.29740875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5516835E-03 (-0.1181014E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0643621 magnetization
Broyden mixing:
rms(total) = 0.14516E-02 rms(broyden)= 0.14498E-02
rms(prec ) = 0.22905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
6.3516 2.8274 2.1069 2.1069 1.0728 1.0728 1.2857 1.2857 1.1609 1.1609
0.9748 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.44809459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22468165
PAW double counting = 5885.29127497 -5823.83142534
entropy T*S EENTRO = 0.02357369
eigenvalues EBANDS = -564.80858436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29007427 eV
energy without entropy = -90.31364796 energy(sigma->0) = -90.29793217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.6759578E-03 (-0.1390374E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0645124 magnetization
Broyden mixing:
rms(total) = 0.14880E-02 rms(broyden)= 0.14869E-02
rms(prec ) = 0.19916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.2638 3.5487 2.5909 2.1833 1.0640 1.0640 1.3381 1.0779 1.0779 0.9091
0.9091 0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.35852511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21897128
PAW double counting = 5883.81530740 -5822.35517884
entropy T*S EENTRO = 0.02361708
eigenvalues EBANDS = -564.89344175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29075023 eV
energy without entropy = -90.31436731 energy(sigma->0) = -90.29862259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8254036E-04 (-0.1786530E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0645451 magnetization
Broyden mixing:
rms(total) = 0.11856E-02 rms(broyden)= 0.11855E-02
rms(prec ) = 0.15335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
7.3405 3.7960 2.6467 2.1926 1.6436 1.1166 1.1166 0.9312 0.9663 0.9663
1.0974 1.0974 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.36745108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21890151
PAW double counting = 5884.01977399 -5822.55982294
entropy T*S EENTRO = 0.02365942
eigenvalues EBANDS = -564.88439339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29083277 eV
energy without entropy = -90.31449219 energy(sigma->0) = -90.29871924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.8037353E-04 (-0.3736308E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0644472 magnetization
Broyden mixing:
rms(total) = 0.39649E-03 rms(broyden)= 0.39466E-03
rms(prec ) = 0.55477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.5794 4.2431 2.6722 2.3201 1.8291 1.1206 1.1206 1.0311 1.0311 0.9293
0.9293 1.0823 1.0823 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.37084506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21938624
PAW double counting = 5884.43935216 -5822.97959388
entropy T*S EENTRO = 0.02368793
eigenvalues EBANDS = -564.88140024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29091314 eV
energy without entropy = -90.31460107 energy(sigma->0) = -90.29880912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4896936E-04 (-0.6781994E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0644048 magnetization
Broyden mixing:
rms(total) = 0.43430E-03 rms(broyden)= 0.43424E-03
rms(prec ) = 0.55027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
7.7701 4.3866 2.5994 2.5994 1.7998 1.4628 1.0937 1.0937 1.1350 1.1350
0.9572 0.9862 0.9890 0.9890 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.36579381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21932330
PAW double counting = 5884.55854102 -5823.09881672
entropy T*S EENTRO = 0.02368711
eigenvalues EBANDS = -564.88640272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29096211 eV
energy without entropy = -90.31464922 energy(sigma->0) = -90.29885781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.2914903E-04 (-0.3149071E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0643938 magnetization
Broyden mixing:
rms(total) = 0.42695E-03 rms(broyden)= 0.42693E-03
rms(prec ) = 0.54400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.9762 4.8879 3.0162 2.6512 2.1973 1.8204 0.9602 0.9602 1.0909 1.0909
1.1184 1.1184 1.0446 1.0446 0.9523 0.9523 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.36662828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21940527
PAW double counting = 5884.45655688 -5822.99681543
entropy T*S EENTRO = 0.02371360
eigenvalues EBANDS = -564.88572302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29099126 eV
energy without entropy = -90.31470486 energy(sigma->0) = -90.29889580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.8835783E-05 (-0.2747763E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0643938 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.62334851
-Hartree energ DENC = -3122.37012095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21961621
PAW double counting = 5884.33107139 -5822.87131750
entropy T*S EENTRO = 0.02373927
eigenvalues EBANDS = -564.88248823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29100010 eV
energy without entropy = -90.31473937 energy(sigma->0) = -90.29891319
--------------------------------------------------------------------------------------------------------
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 -79.6404 2 -79.5931 3 -79.5820 4 -79.6222 5 -93.0158
6 -93.0319 7 -93.0956 8 -93.3942 9 -39.5997 10 -39.5708
11 -39.7048 12 -39.6484 13 -39.6010 14 -39.6034 15 -40.6587
16 -39.6852 17 -39.7857 18 -41.0699
E-fermi : -5.6656 XC(G=0): -2.5653 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2949 2.00000
2 -23.7479 2.00000
3 -23.7026 2.00000
4 -23.1354 2.00000
5 -14.3595 2.00000
6 -13.1146 2.00000
7 -13.0073 2.00000
8 -11.2723 2.00000
9 -10.7268 2.00000
10 -10.0425 2.00000
11 -9.5384 2.00000
12 -9.2297 2.00000
13 -9.1526 2.00000
14 -8.9620 2.00000
15 -8.4517 2.00000
16 -8.3551 2.00000
17 -8.0254 2.00000
18 -7.4689 2.00000
19 -7.4463 2.00000
20 -7.0322 2.00000
21 -6.9418 2.00000
22 -6.4790 2.00000
23 -6.1433 2.00376
24 -5.9778 2.04977
25 -5.8146 1.94915
26 0.0157 0.00000
27 0.2692 0.00000
28 0.4841 0.00000
29 0.6639 0.00000
30 0.8107 0.00000
31 1.3241 0.00000
32 1.3801 0.00000
33 1.5236 0.00000
34 1.5864 0.00000
35 1.6676 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2953 2.00000
2 -23.7485 2.00000
3 -23.7031 2.00000
4 -23.1359 2.00000
5 -14.3597 2.00000
6 -13.1150 2.00000
7 -13.0076 2.00000
8 -11.2728 2.00000
9 -10.7270 2.00000
10 -10.0421 2.00000
11 -9.5393 2.00000
12 -9.2305 2.00000
13 -9.1534 2.00000
14 -8.9619 2.00000
15 -8.4523 2.00000
16 -8.3556 2.00000
17 -8.0257 2.00000
18 -7.4698 2.00000
19 -7.4473 2.00000
20 -7.0334 2.00000
21 -6.9428 2.00000
22 -6.4797 2.00000
23 -6.1431 2.00377
24 -5.9780 2.04969
25 -5.8186 1.96099
26 0.2077 0.00000
27 0.2620 0.00000
28 0.4568 0.00000
29 0.6454 0.00000
30 0.7968 0.00000
31 1.0138 0.00000
32 1.3709 0.00000
33 1.4328 0.00000
34 1.5794 0.00000
35 1.7539 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2952 2.00000
2 -23.7485 2.00000
3 -23.7032 2.00000
4 -23.1358 2.00000
5 -14.3585 2.00000
6 -13.1189 2.00000
7 -13.0075 2.00000
8 -11.2648 2.00000
9 -10.7242 2.00000
10 -10.0507 2.00000
11 -9.5455 2.00000
12 -9.2387 2.00000
13 -9.1517 2.00000
14 -8.9628 2.00000
15 -8.4527 2.00000
16 -8.3311 2.00000
17 -8.0368 2.00000
18 -7.4588 2.00000
19 -7.4445 2.00000
20 -7.0369 2.00000
21 -6.9385 2.00000
22 -6.4865 2.00000
23 -6.1494 2.00331
24 -5.9894 2.04441
25 -5.8099 1.93422
26 0.1011 0.00000
27 0.3614 0.00000
28 0.5177 0.00000
29 0.5897 0.00000
30 0.9599 0.00000
31 1.2076 0.00000
32 1.2768 0.00000
33 1.4024 0.00000
34 1.5765 0.00000
35 1.7124 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2952 2.00000
2 -23.7485 2.00000
3 -23.7031 2.00000
4 -23.1358 2.00000
5 -14.3597 2.00000
6 -13.1149 2.00000
7 -13.0075 2.00000
8 -11.2727 2.00000
9 -10.7273 2.00000
10 -10.0428 2.00000
11 -9.5387 2.00000
12 -9.2302 2.00000
13 -9.1539 2.00000
14 -8.9622 2.00000
15 -8.4510 2.00000
16 -8.3555 2.00000
17 -8.0266 2.00000
18 -7.4698 2.00000
19 -7.4472 2.00000
20 -7.0334 2.00000
21 -6.9405 2.00000
22 -6.4800 2.00000
23 -6.1458 2.00357
24 -5.9781 2.04960
25 -5.8166 1.95506
26 0.1891 0.00000
27 0.2537 0.00000
28 0.5161 0.00000
29 0.6198 0.00000
30 0.8153 0.00000
31 0.8791 0.00000
32 1.3929 0.00000
33 1.4969 0.00000
34 1.6942 0.00000
35 1.7592 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2952 2.00000
2 -23.7485 2.00000
3 -23.7030 2.00000
4 -23.1358 2.00000
5 -14.3584 2.00000
6 -13.1191 2.00000
7 -13.0074 2.00000
8 -11.2648 2.00000
9 -10.7237 2.00000
10 -10.0501 2.00000
11 -9.5461 2.00000
12 -9.2389 2.00000
13 -9.1521 2.00000
14 -8.9623 2.00000
15 -8.4527 2.00000
16 -8.3310 2.00000
17 -8.0367 2.00000
18 -7.4587 2.00000
19 -7.4448 2.00000
20 -7.0372 2.00000
21 -6.9389 2.00000
22 -6.4861 2.00000
23 -6.1487 2.00336
24 -5.9885 2.04483
25 -5.8132 1.94480
26 0.2722 0.00000
27 0.3731 0.00000
28 0.5590 0.00000
29 0.6412 0.00000
30 0.8560 0.00000
31 0.9462 0.00000
32 1.2988 0.00000
33 1.4242 0.00000
34 1.4805 0.00000
35 1.5778 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2951 2.00000
2 -23.7486 2.00000
3 -23.7032 2.00000
4 -23.1358 2.00000
5 -14.3585 2.00000
6 -13.1189 2.00000
7 -13.0073 2.00000
8 -11.2649 2.00000
9 -10.7240 2.00000
10 -10.0509 2.00000
11 -9.5454 2.00000
12 -9.2387 2.00000
13 -9.1528 2.00000
14 -8.9627 2.00000
15 -8.4515 2.00000
16 -8.3310 2.00000
17 -8.0375 2.00000
18 -7.4589 2.00000
19 -7.4445 2.00000
20 -7.0370 2.00000
21 -6.9366 2.00000
22 -6.4864 2.00000
23 -6.1509 2.00320
24 -5.9888 2.04466
25 -5.8111 1.93811
26 0.2225 0.00000
27 0.3940 0.00000
28 0.5171 0.00000
29 0.6091 0.00000
30 0.9539 0.00000
31 0.9862 0.00000
32 1.2258 0.00000
33 1.3871 0.00000
34 1.5772 0.00000
35 1.6539 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2952 2.00000
2 -23.7484 2.00000
3 -23.7031 2.00000
4 -23.1359 2.00000
5 -14.3597 2.00000
6 -13.1150 2.00000
7 -13.0076 2.00000
8 -11.2728 2.00000
9 -10.7268 2.00000
10 -10.0421 2.00000
11 -9.5392 2.00000
12 -9.2304 2.00000
13 -9.1545 2.00000
14 -8.9618 2.00000
15 -8.4510 2.00000
16 -8.3556 2.00000
17 -8.0265 2.00000
18 -7.4697 2.00000
19 -7.4476 2.00000
20 -7.0336 2.00000
21 -6.9409 2.00000
22 -6.4797 2.00000
23 -6.1446 2.00366
24 -5.9774 2.04994
25 -5.8198 1.96447
26 0.2285 0.00000
27 0.3176 0.00000
28 0.5477 0.00000
29 0.6712 0.00000
30 0.8260 0.00000
31 0.9707 0.00000
32 1.2517 0.00000
33 1.4134 0.00000
34 1.4500 0.00000
35 1.6261 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2948 2.00000
2 -23.7481 2.00000
3 -23.7028 2.00000
4 -23.1354 2.00000
5 -14.3584 2.00000
6 -13.1188 2.00000
7 -13.0072 2.00000
8 -11.2644 2.00000
9 -10.7233 2.00000
10 -10.0498 2.00000
11 -9.5456 2.00000
12 -9.2385 2.00000
13 -9.1529 2.00000
14 -8.9618 2.00000
15 -8.4511 2.00000
16 -8.3307 2.00000
17 -8.0369 2.00000
18 -7.4582 2.00000
19 -7.4442 2.00000
20 -7.0368 2.00000
21 -6.9366 2.00000
22 -6.4856 2.00000
23 -6.1497 2.00328
24 -5.9872 2.04540
25 -5.8139 1.94698
26 0.3190 0.00000
27 0.4074 0.00000
28 0.5826 0.00000
29 0.6208 0.00000
30 0.9585 0.00000
31 1.0486 0.00000
32 1.2344 0.00000
33 1.2666 0.00000
34 1.5061 0.00000
35 1.5746 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
13.671 -16.750 -0.046 -0.022 0.006 0.058 0.028 -0.007
-16.750 20.552 0.059 0.028 -0.007 -0.075 -0.036 0.009
-0.046 0.059 -10.245 0.012 -0.039 12.654 -0.016 0.052
-0.022 0.028 0.012 -10.244 0.061 -0.016 12.653 -0.082
0.006 -0.007 -0.039 0.061 -10.330 0.052 -0.082 12.768
0.058 -0.075 12.654 -0.016 0.052 -15.549 0.022 -0.070
0.028 -0.036 -0.016 12.653 -0.082 0.022 -15.548 0.110
-0.007 0.009 0.052 -0.082 12.768 -0.070 0.110 -15.703
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.164 0.077 -0.022 0.066 0.031 -0.009
0.570 0.140 0.152 0.072 -0.017 0.031 0.014 -0.004
0.164 0.152 2.278 -0.029 0.078 0.287 -0.017 0.054
0.077 0.072 -0.029 2.287 -0.118 -0.017 0.288 -0.084
-0.022 -0.017 0.078 -0.118 2.444 0.054 -0.084 0.403
0.066 0.031 0.287 -0.017 0.054 0.041 -0.005 0.015
0.031 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.054 -0.084 0.403 0.015 -0.023 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 25.35335 1300.42070 -172.15289 -62.05686 -76.29209 -743.68614
Hartree 761.96895 1724.91900 635.48003 -49.93291 -51.93714 -487.69327
E(xc) -204.81868 -204.09683 -205.08454 -0.14179 -0.19433 -0.65554
Local -1366.92095 -3582.59015 -1052.26842 111.69024 125.11908 1209.05784
n-local 12.93465 14.19696 16.48031 1.39712 0.74521 -0.28702
augment 7.86787 6.96671 7.75273 -0.18661 -0.02435 0.77557
Kinetic 753.27680 735.00214 757.93558 -3.57857 2.23435 24.14563
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8049510 2.3515873 -4.3241486 -2.8093897 -0.3492750 1.6570895
in kB -4.4940289 3.7676599 -6.9280529 -4.5011406 -0.5596004 2.6549513
external PRESSURE = -2.5514740 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.202E+03 0.694E+02 0.437E+02 -.221E+03 -.785E+02 -.201E+01 0.190E+02 0.901E+01 0.596E-03 -.592E-03 -.580E-03
-.109E+03 -.359E+02 0.165E+03 0.106E+03 0.363E+02 -.181E+03 0.271E+01 -.436E+00 0.163E+02 0.472E-03 0.145E-04 -.811E-04
0.685E+02 0.695E+02 -.195E+03 -.631E+02 -.757E+02 0.214E+03 -.538E+01 0.620E+01 -.193E+02 0.381E-03 -.102E-03 -.689E-03
0.917E+02 -.140E+03 -.650E+01 -.101E+03 0.147E+03 -.562E+00 0.921E+01 -.713E+01 0.702E+01 0.605E-03 0.607E-03 -.644E-03
0.118E+03 0.143E+03 -.120E+02 -.120E+03 -.145E+03 0.120E+02 0.271E+01 0.205E+01 0.967E-01 0.867E-03 -.341E-03 -.785E-03
-.175E+03 0.791E+02 0.428E+02 0.178E+03 -.780E+02 -.428E+02 -.294E+01 -.132E+01 0.192E+00 0.965E-04 -.139E-02 0.267E-03
0.109E+03 -.848E+02 -.140E+03 -.111E+03 0.857E+02 0.143E+03 0.196E+01 -.967E+00 -.268E+01 0.420E-03 0.335E-03 -.592E-03
-.724E+02 -.164E+03 0.606E+02 0.793E+02 0.163E+03 -.622E+02 -.707E+01 -.209E+00 0.192E+01 -.249E-03 0.824E-03 0.306E-03
0.110E+02 0.426E+02 -.285E+02 -.110E+02 -.454E+02 0.305E+02 0.674E-01 0.262E+01 -.191E+01 0.708E-04 -.855E-04 -.988E-04
0.465E+02 0.151E+02 0.275E+02 -.490E+02 -.150E+02 -.296E+02 0.246E+01 -.120E+00 0.202E+01 0.335E-04 -.631E-04 -.740E-04
-.321E+02 0.216E+02 0.410E+02 0.335E+02 -.229E+02 -.437E+02 -.134E+01 0.105E+01 0.274E+01 0.115E-04 -.818E-04 0.419E-04
-.470E+02 0.558E+01 -.292E+02 0.491E+02 -.543E+01 0.316E+02 -.199E+01 -.350E+00 -.241E+01 0.185E-04 -.690E-04 -.528E-04
0.516E+02 -.141E+02 -.119E+02 -.546E+02 0.145E+02 0.117E+02 0.313E+01 -.462E+00 0.799E-01 -.684E-04 0.439E-04 -.531E-04
-.531E+01 -.224E+02 -.494E+02 0.652E+01 0.235E+02 0.520E+02 -.113E+01 -.111E+01 -.275E+01 0.894E-04 0.788E-04 0.291E-04
0.348E+01 -.392E+02 0.275E+02 -.198E+01 0.423E+02 -.305E+02 -.213E+01 -.258E+01 0.322E+01 0.915E-04 -.385E-04 0.480E-04
-.841E+01 -.292E+02 0.456E+02 0.815E+01 0.304E+02 -.480E+02 -.270E+00 -.116E+01 0.283E+01 0.546E-04 0.585E-04 0.282E-04
-.396E+02 -.334E+02 -.185E+02 0.417E+02 0.349E+02 0.204E+02 -.212E+01 -.156E+01 -.175E+01 -.328E-04 0.169E-04 -.495E-04
0.325E+02 -.325E+02 0.681E+00 -.349E+02 0.312E+02 0.192E+01 0.267E+01 0.232E+01 -.327E+01 0.106E-03 -.873E-04 0.506E-04
-----------------------------------------------------------------------------------------------
0.149E+01 -.159E+02 -.114E+02 -.213E-13 0.675E-13 0.813E-13 -.149E+01 0.159E+02 0.114E+02 0.356E-02 -.872E-03 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68457 2.22188 4.87053 0.284802 0.014805 -0.062590
5.41508 4.68364 4.08115 0.316740 0.011663 -0.229479
3.27076 3.55503 6.77608 0.011985 0.025758 0.077110
3.65529 5.88587 5.49860 0.323640 -0.246406 -0.045817
3.30981 2.25787 5.76881 -0.095177 -0.049312 0.059588
5.94102 3.19400 4.43400 0.009843 -0.249381 0.117748
2.95573 5.16946 6.80257 0.084893 -0.120542 -0.021401
4.98937 6.20010 4.49947 -0.167306 -0.404724 0.293956
3.27836 1.05723 6.63080 0.007636 -0.142311 0.009877
2.16089 2.31602 4.83159 -0.102531 -0.018154 -0.055933
6.56112 2.68304 3.18889 0.043798 -0.244745 0.057482
6.88967 3.33959 5.57133 0.119430 -0.204829 0.039597
1.48332 5.39353 6.74912 0.051293 0.026038 -0.128510
3.49868 5.69906 8.08534 0.084791 0.033139 -0.115444
3.68916 7.86612 4.26406 -0.623638 0.490640 0.219223
5.04739 6.81121 3.12114 -0.528339 0.012922 0.383974
5.98462 6.92783 5.33564 -0.032827 -0.044418 0.069612
3.28600 7.46370 4.80146 0.210966 1.109859 -0.668992
-----------------------------------------------------------------------------------
total drift: 0.006646 0.007955 0.001233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2910000965 eV
energy without entropy= -90.3147393687 energy(sigma->0) = -90.29891319
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.236 2.995 0.005 4.236
3 1.237 2.973 0.005 4.215
4 1.236 2.971 0.004 4.211
5 0.674 0.963 0.308 1.946
6 0.674 0.969 0.317 1.960
7 0.671 0.954 0.306 1.930
8 0.667 0.925 0.296 1.887
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.816
User time (sec): 156.968
System time (sec): 0.848
Elapsed time (sec): 158.014
Maximum memory used (kb): 891728.
Average memory used (kb): N/A
Minor page faults: 170446
Major page faults: 0
Voluntary context switches: 2762