iterations/neb0_image05_iter22_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 21:29:24
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 0.226 0.483- 6 1.65 5 1.65
2 0.547 0.471 0.391- 6 1.69 8 1.70
3 0.332 0.373 0.665- 7 1.64 5 1.67
4 0.335 0.634 0.570- 18 1.06 7 1.69
5 0.332 0.233 0.574- 10 1.50 9 1.50 1 1.65 3 1.67
6 0.599 0.317 0.438- 12 1.51 11 1.51 1 1.65 2 1.69
7 0.283 0.528 0.690- 14 1.51 13 1.52 3 1.64 4 1.69
8 0.509 0.634 0.416- 16 1.46 17 1.48 2 1.70
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.50
11 0.666 0.240 0.327- 6 1.51
12 0.695 0.328 0.555- 6 1.51
13 0.132 0.515 0.705- 7 1.52
14 0.341 0.555 0.827- 7 1.51
15 0.359 0.781 0.411-
16 0.546 0.686 0.285- 8 1.46
17 0.590 0.678 0.532- 8 1.48
18 0.329 0.726 0.518- 4 1.06
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)
0.469569580 0.225942030 0.482891190
0.546659420 0.470877640 0.391455020
0.331637560 0.373021270 0.665471470
0.335364640 0.634439840 0.570226510
0.331933040 0.233059310 0.573790220
0.599281210 0.317381840 0.438263780
0.282722990 0.528063720 0.689925880
0.508644960 0.634293260 0.416395560
0.330730390 0.112302330 0.663177350
0.215006620 0.232907230 0.479460780
0.666225200 0.239690450 0.327113840
0.694936090 0.328149380 0.554614590
0.132487070 0.514814390 0.705282580
0.340791140 0.555141290 0.826626390
0.359226390 0.781055080 0.411328290
0.546345340 0.686403890 0.285458600
0.589744000 0.678499980 0.532000080
0.328780510 0.726475050 0.517575850
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)
0.46956958 0.22594203 0.48289119
0.54665942 0.47087764 0.39145502
0.33163756 0.37302127 0.66547147
0.33536464 0.63443984 0.57022651
0.33193304 0.23305931 0.57379022
0.59928121 0.31738184 0.43826378
0.28272299 0.52806372 0.68992588
0.50864496 0.63429326 0.41639556
0.33073039 0.11230233 0.66317735
0.21500662 0.23290723 0.47946078
0.66622520 0.23969045 0.32711384
0.69493609 0.32814938 0.55461459
0.13248707 0.51481439 0.70528258
0.34079114 0.55514129 0.82662639
0.35922639 0.78105508 0.41132829
0.54634534 0.68640389 0.28545860
0.58974400 0.67849998 0.53200008
0.32878051 0.72647505 0.51757585
position of ions in cartesian coordinates (Angst):
4.69569580 2.25942030 4.82891190
5.46659420 4.70877640 3.91455020
3.31637560 3.73021270 6.65471470
3.35364640 6.34439840 5.70226510
3.31933040 2.33059310 5.73790220
5.99281210 3.17381840 4.38263780
2.82722990 5.28063720 6.89925880
5.08644960 6.34293260 4.16395560
3.30730390 1.12302330 6.63177350
2.15006620 2.32907230 4.79460780
6.66225200 2.39690450 3.27113840
6.94936090 3.28149380 5.54614590
1.32487070 5.14814390 7.05282580
3.40791140 5.55141290 8.26626390
3.59226390 7.81055080 4.11328290
5.46345340 6.86403890 2.85458600
5.89744000 6.78499980 5.32000080
3.28780510 7.26475050 5.17575850
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1345
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) : 0.3621860E+03 (-0.1425575E+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 = 970.39006302
-Hartree energ DENC = -2776.72448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66134034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00372261
eigenvalues EBANDS = -263.86203762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.18597553 eV
energy without entropy = 362.18969814 energy(sigma->0) = 362.18721640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3572853E+03 (-0.3451911E+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 = 970.39006302
-Hartree energ DENC = -2776.72448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66134034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00867210
eigenvalues EBANDS = -621.15974469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.90066317 eV
energy without entropy = 4.89199107 energy(sigma->0) = 4.89777247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9734175E+02 (-0.9683430E+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 = 970.39006302
-Hartree energ DENC = -2776.72448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66134034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01219886
eigenvalues EBANDS = -718.50501670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.44108209 eV
energy without entropy = -92.45328094 energy(sigma->0) = -92.44514837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4702038E+01 (-0.4685719E+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 = 970.39006302
-Hartree energ DENC = -2776.72448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66134034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160008
eigenvalues EBANDS = -723.20645599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.14312016 eV
energy without entropy = -97.15472023 energy(sigma->0) = -97.14698685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1009282E+00 (-0.1008723E+00)
number of electron 49.9999939 magnetization
augmentation part 2.6597395 magnetization
Broyden mixing:
rms(total) = 0.21227E+01 rms(broyden)= 0.21217E+01
rms(prec ) = 0.26351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2776.72448559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.66134034
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -723.30738332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.24404837 eV
energy without entropy = -97.25564756 energy(sigma->0) = -97.24791476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8190548E+01 (-0.3058238E+01)
number of electron 49.9999951 magnetization
augmentation part 2.0649933 magnetization
Broyden mixing:
rms(total) = 0.10933E+01 rms(broyden)= 0.10929E+01
rms(prec ) = 0.12211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2874.82922798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.13566350
PAW double counting = 2953.77217878 -2892.02979398
entropy T*S EENTRO = 0.01162935
eigenvalues EBANDS = -622.13916469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05350081 eV
energy without entropy = -89.06513016 energy(sigma->0) = -89.05737726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7064378E+00 (-0.1569780E+00)
number of electron 49.9999951 magnetization
augmentation part 1.9939776 magnetization
Broyden mixing:
rms(total) = 0.46973E+00 rms(broyden)= 0.46967E+00
rms(prec ) = 0.57390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
1.0941 1.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2893.91110385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.77797309
PAW double counting = 4277.63622068 -4215.91238588
entropy T*S EENTRO = 0.01163375
eigenvalues EBANDS = -603.97461500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34706299 eV
energy without entropy = -88.35869674 energy(sigma->0) = -88.35094091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3466989E+00 (-0.6414194E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0169399 magnetization
Broyden mixing:
rms(total) = 0.16676E+00 rms(broyden)= 0.16674E+00
rms(prec ) = 0.22574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
2.1179 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2908.10734431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96300460
PAW double counting = 4905.50710971 -4843.76638322
entropy T*S EENTRO = 0.01163095
eigenvalues EBANDS = -590.63359607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.00036412 eV
energy without entropy = -88.01199507 energy(sigma->0) = -88.00424111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7929997E-01 (-0.1353413E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0115920 magnetization
Broyden mixing:
rms(total) = 0.46926E-01 rms(broyden)= 0.46899E-01
rms(prec ) = 0.86570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.2979 1.0288 1.0288 1.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2923.58724961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91929286
PAW double counting = 5127.52207945 -5065.84367567
entropy T*S EENTRO = 0.01163572
eigenvalues EBANDS = -575.96836113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92106415 eV
energy without entropy = -87.93269988 energy(sigma->0) = -87.92494273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8144160E-02 (-0.2074590E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0077178 magnetization
Broyden mixing:
rms(total) = 0.29163E-01 rms(broyden)= 0.29156E-01
rms(prec ) = 0.58097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.2304 2.2304 0.9651 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2929.25596283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16791671
PAW double counting = 5151.38011809 -5089.70640909
entropy T*S EENTRO = 0.01163888
eigenvalues EBANDS = -570.53543597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.91291999 eV
energy without entropy = -87.92455888 energy(sigma->0) = -87.91679962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2538850E-02 (-0.1569680E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0121750 magnetization
Broyden mixing:
rms(total) = 0.17631E-01 rms(broyden)= 0.17618E-01
rms(prec ) = 0.36098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
2.4330 2.1306 0.9973 0.9973 1.0230 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2933.00454199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23834609
PAW double counting = 5105.55117937 -5043.85506649
entropy T*S EENTRO = 0.01164076
eigenvalues EBANDS = -566.88223079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.91545884 eV
energy without entropy = -87.92709960 energy(sigma->0) = -87.91933909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1397193E-02 (-0.2791954E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0090020 magnetization
Broyden mixing:
rms(total) = 0.11312E-01 rms(broyden)= 0.11310E-01
rms(prec ) = 0.26083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.5673 2.5531 0.9330 1.0948 1.0948 1.1774 1.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2934.87729751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30502805
PAW double counting = 5115.06157272 -5053.36754451
entropy T*S EENTRO = 0.01164067
eigenvalues EBANDS = -565.07546966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.91685603 eV
energy without entropy = -87.92849670 energy(sigma->0) = -87.92073626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4339359E-02 (-0.4791715E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0112554 magnetization
Broyden mixing:
rms(total) = 0.10880E-01 rms(broyden)= 0.10873E-01
rms(prec ) = 0.17850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
3.1438 2.5288 1.8496 0.9223 1.0617 1.0617 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2936.75727165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31873873
PAW double counting = 5098.98090659 -5037.27071550
entropy T*S EENTRO = 0.01163987
eigenvalues EBANDS = -563.22970764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92119539 eV
energy without entropy = -87.93283526 energy(sigma->0) = -87.92507535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.2467948E-02 (-0.1106375E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0090044 magnetization
Broyden mixing:
rms(total) = 0.55107E-02 rms(broyden)= 0.55086E-02
rms(prec ) = 0.97367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
3.7691 2.7078 1.8898 1.1093 1.1093 0.9893 0.9893 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2937.98141624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34544639
PAW double counting = 5104.99288266 -5043.28515221
entropy T*S EENTRO = 0.01164057
eigenvalues EBANDS = -562.03227873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92366334 eV
energy without entropy = -87.93530391 energy(sigma->0) = -87.92754353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2181305E-02 (-0.1376162E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0091476 magnetization
Broyden mixing:
rms(total) = 0.58101E-02 rms(broyden)= 0.58049E-02
rms(prec ) = 0.84229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
4.8892 2.6829 2.1526 1.4493 1.0288 1.0288 0.8892 0.9804 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.40609887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34168227
PAW double counting = 5100.84357233 -5039.13429352
entropy T*S EENTRO = 0.01164105
eigenvalues EBANDS = -561.60756212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92584465 eV
energy without entropy = -87.93748569 energy(sigma->0) = -87.92972499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.1451467E-02 (-0.4132199E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0093469 magnetization
Broyden mixing:
rms(total) = 0.29797E-02 rms(broyden)= 0.29787E-02
rms(prec ) = 0.43831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
5.4062 2.6028 2.3802 1.0145 1.0145 1.3294 0.9678 0.9678 1.0427 1.0427
0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.65574721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34369183
PAW double counting = 5102.21799540 -5040.50819412
entropy T*S EENTRO = 0.01164084
eigenvalues EBANDS = -561.36189706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92729611 eV
energy without entropy = -87.93893696 energy(sigma->0) = -87.93117639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5391048E-03 (-0.1775745E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0091123 magnetization
Broyden mixing:
rms(total) = 0.15299E-02 rms(broyden)= 0.15276E-02
rms(prec ) = 0.26302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
6.3010 2.7639 2.4767 1.8300 0.9912 0.9912 0.9280 0.9280 1.0518 1.0518
1.0456 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.72419187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34499578
PAW double counting = 5104.13198300 -5042.42265636
entropy T*S EENTRO = 0.01164078
eigenvalues EBANDS = -561.29482076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92783522 eV
energy without entropy = -87.93947600 energy(sigma->0) = -87.93171548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.7621850E-03 (-0.9440177E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0095659 magnetization
Broyden mixing:
rms(total) = 0.82457E-03 rms(broyden)= 0.82375E-03
rms(prec ) = 0.14184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8461
6.9830 3.1134 2.5796 2.0745 1.4031 0.9913 0.9913 1.0062 1.0062 1.0412
1.0412 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.64611418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33721692
PAW double counting = 5102.47607978 -5040.76586327
entropy T*S EENTRO = 0.01164072
eigenvalues EBANDS = -561.36677159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92859740 eV
energy without entropy = -87.94023812 energy(sigma->0) = -87.93247764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.3210024E-03 (-0.2441456E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0095440 magnetization
Broyden mixing:
rms(total) = 0.52346E-03 rms(broyden)= 0.52338E-03
rms(prec ) = 0.79892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.4288 3.7616 2.5937 2.3940 1.6742 0.9902 0.9902 1.0652 1.0652 1.0306
1.0306 0.9974 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.65726498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33709433
PAW double counting = 5102.92105469 -5041.21098659
entropy T*S EENTRO = 0.01164075
eigenvalues EBANDS = -561.35567082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92891840 eV
energy without entropy = -87.94055915 energy(sigma->0) = -87.93279865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1453892E-03 (-0.1751238E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0094026 magnetization
Broyden mixing:
rms(total) = 0.23312E-03 rms(broyden)= 0.23277E-03
rms(prec ) = 0.35374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.4948 4.3239 2.5392 2.5392 1.9048 1.4817 0.9878 0.9878 1.0730 1.0730
1.0255 1.0255 1.0029 0.9165 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.65804066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33737915
PAW double counting = 5103.43333688 -5041.72346089
entropy T*S EENTRO = 0.01164076
eigenvalues EBANDS = -561.35513326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92906379 eV
energy without entropy = -87.94070456 energy(sigma->0) = -87.93294405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4043912E-04 (-0.4385327E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0093988 magnetization
Broyden mixing:
rms(total) = 0.19266E-03 rms(broyden)= 0.19261E-03
rms(prec ) = 0.25856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.7360 4.5358 2.5484 2.5484 2.0120 1.6674 0.9871 0.9871 1.0971 1.0971
1.0159 1.0159 1.0330 1.0330 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.65145860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33725878
PAW double counting = 5103.25083122 -5041.54095811
entropy T*S EENTRO = 0.01164075
eigenvalues EBANDS = -561.36163249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92910423 eV
energy without entropy = -87.94074498 energy(sigma->0) = -87.93298448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1178406E-04 (-0.1637016E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0094162 magnetization
Broyden mixing:
rms(total) = 0.91679E-04 rms(broyden)= 0.91616E-04
rms(prec ) = 0.13152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9645
7.8068 4.8400 2.6976 2.6976 1.6742 1.6742 1.5073 1.5073 0.9918 0.9918
1.0825 1.0825 1.0402 1.0402 0.9606 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.64921718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33717032
PAW double counting = 5103.08424420 -5041.37438696
entropy T*S EENTRO = 0.01164075
eigenvalues EBANDS = -561.36378137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92911602 eV
energy without entropy = -87.94075677 energy(sigma->0) = -87.93299627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.5898377E-05 (-0.1503842E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0094162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.39006302
-Hartree energ DENC = -2938.64949392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33717323
PAW double counting = 5102.99983907 -5041.29001930
entropy T*S EENTRO = 0.01164076
eigenvalues EBANDS = -561.36347598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.92912192 eV
energy without entropy = -87.94076268 energy(sigma->0) = -87.93300217
--------------------------------------------------------------------------------------------------------
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 -79.6519 2 -79.7751 3 -79.6936 4 -80.0057 5 -93.2567
6 -93.3537 7 -93.2831 8 -93.8151 9 -39.7214 10 -39.6434
11 -39.7394 12 -39.6347 13 -39.5315 14 -39.4523 15 -38.5088
16 -39.9839 17 -40.0191 18 -42.5171
E-fermi : -5.0559 XC(G=0): -2.6464 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1227 2.00000
2 -23.8397 2.00000
3 -23.5546 2.00000
4 -23.2468 2.00000
5 -14.2529 2.00000
6 -13.4803 2.00000
7 -13.0499 2.00000
8 -11.6154 2.00000
9 -10.4870 2.00000
10 -9.9353 2.00000
11 -9.3455 2.00000
12 -9.1765 2.00000
13 -9.0194 2.00000
14 -8.7772 2.00000
15 -8.3755 2.00000
16 -8.2007 2.00000
17 -7.9837 2.00000
18 -7.4132 2.00000
19 -7.2384 2.00000
20 -7.1030 2.00000
21 -6.9328 2.00000
22 -6.3323 2.00000
23 -6.0891 2.00000
24 -5.8785 2.00000
25 -5.2182 1.98584
26 -1.5629 -0.00000
27 -0.0079 -0.00000
28 0.4328 0.00000
29 0.5029 0.00000
30 0.5640 0.00000
31 0.8579 0.00000
32 1.2169 0.00000
33 1.4386 0.00000
34 1.6026 0.00000
35 1.6501 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1231 2.00000
2 -23.8402 2.00000
3 -23.5551 2.00000
4 -23.2473 2.00000
5 -14.2531 2.00000
6 -13.4807 2.00000
7 -13.0502 2.00000
8 -11.6160 2.00000
9 -10.4858 2.00000
10 -9.9361 2.00000
11 -9.3479 2.00000
12 -9.1766 2.00000
13 -9.0194 2.00000
14 -8.7768 2.00000
15 -8.3759 2.00000
16 -8.2012 2.00000
17 -7.9853 2.00000
18 -7.4142 2.00000
19 -7.2390 2.00000
20 -7.1042 2.00000
21 -6.9341 2.00000
22 -6.3329 2.00000
23 -6.0839 2.00000
24 -5.8867 2.00000
25 -5.2191 1.98795
26 -1.5579 -0.00000
27 0.0966 -0.00000
28 0.4493 0.00000
29 0.5236 0.00000
30 0.6203 0.00000
31 0.8797 0.00000
32 0.8999 0.00000
33 1.3943 0.00000
34 1.4248 0.00000
35 1.6485 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1232 2.00000
2 -23.8402 2.00000
3 -23.5551 2.00000
4 -23.2474 2.00000
5 -14.2515 2.00000
6 -13.4818 2.00000
7 -13.0525 2.00000
8 -11.6146 2.00000
9 -10.4829 2.00000
10 -9.9331 2.00000
11 -9.3460 2.00000
12 -9.1880 2.00000
13 -9.0186 2.00000
14 -8.7794 2.00000
15 -8.3761 2.00000
16 -8.2066 2.00000
17 -7.9818 2.00000
18 -7.4143 2.00000
19 -7.2307 2.00000
20 -7.1004 2.00000
21 -6.9295 2.00000
22 -6.3313 2.00000
23 -6.0907 2.00000
24 -5.8780 2.00000
25 -5.2316 2.01490
26 -1.5507 -0.00000
27 -0.0069 -0.00000
28 0.4142 0.00000
29 0.4818 0.00000
30 0.7367 0.00000
31 1.0093 0.00000
32 1.0865 0.00000
33 1.1903 0.00000
34 1.4582 0.00000
35 1.5464 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1232 2.00000
2 -23.8401 2.00000
3 -23.5552 2.00000
4 -23.2472 2.00000
5 -14.2532 2.00000
6 -13.4805 2.00000
7 -13.0501 2.00000
8 -11.6160 2.00000
9 -10.4869 2.00000
10 -9.9356 2.00000
11 -9.3461 2.00000
12 -9.1766 2.00000
13 -9.0206 2.00000
14 -8.7780 2.00000
15 -8.3746 2.00000
16 -8.2023 2.00000
17 -7.9847 2.00000
18 -7.4140 2.00000
19 -7.2392 2.00000
20 -7.1042 2.00000
21 -6.9327 2.00000
22 -6.3334 2.00000
23 -6.0899 2.00000
24 -5.8803 2.00000
25 -5.2177 1.98474
26 -1.5627 -0.00000
27 0.0687 -0.00000
28 0.4150 0.00000
29 0.5054 0.00000
30 0.7172 0.00000
31 0.8547 0.00000
32 0.9961 0.00000
33 1.2518 0.00000
34 1.5415 0.00000
35 1.6578 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1230 2.00000
2 -23.8402 2.00000
3 -23.5551 2.00000
4 -23.2473 2.00000
5 -14.2514 2.00000
6 -13.4818 2.00000
7 -13.0525 2.00000
8 -11.6147 2.00000
9 -10.4814 2.00000
10 -9.9332 2.00000
11 -9.3479 2.00000
12 -9.1876 2.00000
13 -9.0181 2.00000
14 -8.7784 2.00000
15 -8.3760 2.00000
16 -8.2064 2.00000
17 -7.9830 2.00000
18 -7.4143 2.00000
19 -7.2305 2.00000
20 -7.1005 2.00000
21 -6.9300 2.00000
22 -6.3310 2.00000
23 -6.0849 2.00000
24 -5.8856 2.00000
25 -5.2319 2.01549
26 -1.5468 -0.00000
27 0.0794 -0.00000
28 0.4527 0.00000
29 0.6009 0.00000
30 0.7788 0.00000
31 0.8430 0.00000
32 1.0170 0.00000
33 1.2284 0.00000
34 1.3484 0.00000
35 1.4592 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1230 2.00000
2 -23.8401 2.00000
3 -23.5552 2.00000
4 -23.2474 2.00000
5 -14.2515 2.00000
6 -13.4817 2.00000
7 -13.0525 2.00000
8 -11.6147 2.00000
9 -10.4826 2.00000
10 -9.9330 2.00000
11 -9.3462 2.00000
12 -9.1876 2.00000
13 -9.0193 2.00000
14 -8.7797 2.00000
15 -8.3745 2.00000
16 -8.2077 2.00000
17 -7.9820 2.00000
18 -7.4141 2.00000
19 -7.2309 2.00000
20 -7.1005 2.00000
21 -6.9285 2.00000
22 -6.3316 2.00000
23 -6.0906 2.00000
24 -5.8792 2.00000
25 -5.2305 2.01278
26 -1.5514 -0.00000
27 0.0325 -0.00000
28 0.4479 0.00000
29 0.5579 0.00000
30 0.8848 0.00000
31 0.9105 0.00000
32 0.9678 0.00000
33 1.2188 0.00000
34 1.3075 0.00000
35 1.5406 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1232 2.00000
2 -23.8401 2.00000
3 -23.5551 2.00000
4 -23.2473 2.00000
5 -14.2532 2.00000
6 -13.4806 2.00000
7 -13.0502 2.00000
8 -11.6160 2.00000
9 -10.4855 2.00000
10 -9.9359 2.00000
11 -9.3481 2.00000
12 -9.1763 2.00000
13 -9.0200 2.00000
14 -8.7770 2.00000
15 -8.3744 2.00000
16 -8.2022 2.00000
17 -7.9854 2.00000
18 -7.4143 2.00000
19 -7.2390 2.00000
20 -7.1045 2.00000
21 -6.9331 2.00000
22 -6.3329 2.00000
23 -6.0841 2.00000
24 -5.8880 2.00000
25 -5.2181 1.98559
26 -1.5581 -0.00000
27 0.1309 -0.00000
28 0.4536 0.00000
29 0.5407 0.00000
30 0.7496 0.00000
31 0.8811 0.00000
32 1.0962 0.00000
33 1.2244 0.00000
34 1.3304 0.00000
35 1.4594 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1227 2.00000
2 -23.8398 2.00000
3 -23.5547 2.00000
4 -23.2469 2.00000
5 -14.2514 2.00000
6 -13.4816 2.00000
7 -13.0523 2.00000
8 -11.6144 2.00000
9 -10.4809 2.00000
10 -9.9328 2.00000
11 -9.3477 2.00000
12 -9.1870 2.00000
13 -9.0185 2.00000
14 -8.7784 2.00000
15 -8.3742 2.00000
16 -8.2072 2.00000
17 -7.9826 2.00000
18 -7.4138 2.00000
19 -7.2301 2.00000
20 -7.1000 2.00000
21 -6.9284 2.00000
22 -6.3306 2.00000
23 -6.0846 2.00000
24 -5.8861 2.00000
25 -5.2304 2.01271
26 -1.5476 -0.00000
27 0.1023 -0.00000
28 0.4773 0.00000
29 0.5928 0.00000
30 0.8381 0.00000
31 0.9835 0.00000
32 1.1336 0.00000
33 1.2143 0.00000
34 1.2570 0.00000
35 1.4853 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
13.673 -16.753 -0.047 -0.022 0.003 0.059 0.028 -0.004
-16.753 20.556 0.059 0.028 -0.004 -0.075 -0.036 0.005
-0.047 0.059 -10.245 0.012 -0.037 12.655 -0.015 0.049
-0.022 0.028 0.012 -10.248 0.062 -0.015 12.658 -0.083
0.003 -0.004 -0.037 0.062 -10.335 0.049 -0.083 12.776
0.059 -0.075 12.655 -0.015 0.049 -15.552 0.021 -0.066
0.028 -0.036 -0.015 12.658 -0.083 0.021 -15.556 0.111
-0.004 0.005 0.049 -0.083 12.776 -0.066 0.111 -15.713
total augmentation occupancy for first ion, spin component: 1
2.997 0.566 0.161 0.074 -0.011 0.065 0.030 -0.005
0.566 0.139 0.152 0.071 -0.011 0.030 0.014 -0.002
0.161 0.152 2.263 -0.023 0.070 0.281 -0.016 0.050
0.074 0.071 -0.023 2.284 -0.117 -0.016 0.287 -0.085
-0.011 -0.011 0.070 -0.117 2.442 0.050 -0.085 0.405
0.065 0.030 0.281 -0.016 0.050 0.039 -0.005 0.014
0.030 0.014 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.050 -0.085 0.405 0.014 -0.024 0.075
------------------------ 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 -69.02508 1243.48235 -204.06932 -97.06884 -94.35382 -662.27599
Hartree 698.87170 1635.32629 604.45389 -62.02396 -48.52460 -457.81901
E(xc) -202.72886 -201.67265 -202.87048 -0.19642 -0.33145 -0.63354
Local -1214.31550 -3424.92353 -992.08427 155.32350 135.09020 1103.15606
n-local 12.27897 14.64398 17.55219 -0.21673 -0.03322 1.20461
augment 7.90628 5.88825 7.62624 0.45763 0.34252 0.55597
Kinetic 752.45666 708.24480 756.63663 7.47803 7.47628 16.13163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0227748 -11.4774577 -5.2220666 3.7532001 -0.3340855 0.3197392
in kB -11.2517306 -18.3889225 -8.3666767 6.0132920 -0.5352642 0.5122789
external PRESSURE = -12.6691099 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.186E+03 0.632E+02 0.349E+02 -.205E+03 -.722E+02 -.140E+01 0.192E+02 0.915E+01 0.695E-04 -.622E-03 -.225E-03
-.797E+02 -.371E+02 0.142E+03 0.792E+02 0.366E+02 -.156E+03 0.393E-01 0.621E+00 0.148E+02 0.413E-04 -.463E-04 -.922E-04
0.439E+02 0.571E+02 -.155E+03 -.348E+02 -.620E+02 0.168E+03 -.886E+01 0.425E+01 -.145E+02 -.767E-04 -.132E-03 0.227E-03
0.662E+02 -.124E+03 -.178E+02 -.580E+02 0.121E+03 0.110E+02 -.796E+01 0.136E+01 0.731E+01 -.145E-03 0.245E-03 0.206E-03
0.116E+03 0.132E+03 -.211E+02 -.119E+03 -.135E+03 0.200E+02 0.244E+01 0.303E+01 0.117E+01 0.380E-03 -.131E-03 -.201E-03
-.166E+03 0.575E+02 0.393E+02 0.169E+03 -.606E+02 -.375E+02 -.346E+01 0.345E+01 -.169E+01 -.346E-03 -.399E-03 0.102E-03
0.990E+02 -.690E+02 -.128E+03 -.102E+03 0.674E+02 0.133E+03 0.254E+01 0.145E+01 -.501E+01 -.150E-03 -.353E-03 0.434E-03
-.205E+02 -.130E+03 0.532E+02 0.331E+02 0.135E+03 -.561E+02 -.128E+02 -.442E+01 0.335E+01 0.165E-03 0.201E-03 -.213E-03
0.100E+02 0.399E+02 -.289E+02 -.101E+02 -.420E+02 0.307E+02 0.126E-01 0.253E+01 -.183E+01 -.575E-05 -.535E-04 -.495E-05
0.447E+02 0.150E+02 0.263E+02 -.469E+02 -.150E+02 -.280E+02 0.239E+01 0.219E-01 0.196E+01 -.903E-05 -.420E-04 -.327E-05
-.315E+02 0.253E+02 0.348E+02 0.326E+02 -.264E+02 -.369E+02 -.136E+01 0.165E+01 0.221E+01 -.635E-05 -.531E-04 -.110E-04
-.437E+02 0.518E+01 -.285E+02 0.454E+02 -.485E+01 0.306E+02 -.193E+01 -.171E+00 -.235E+01 0.290E-04 -.159E-04 0.288E-04
0.493E+02 -.448E+01 -.165E+02 -.520E+02 0.459E+01 0.166E+02 0.295E+01 0.368E+00 -.381E+00 -.457E-04 -.115E-04 0.398E-04
-.645E+01 -.150E+02 -.493E+02 0.758E+01 0.158E+02 0.516E+02 -.115E+01 -.436E+00 -.279E+01 0.228E-05 0.190E-04 0.499E-04
0.122E+02 -.324E+02 0.261E+02 -.115E+02 0.325E+02 -.269E+02 0.369E+00 -.977E+00 0.840E+00 0.284E-04 0.103E-03 -.604E-04
-.143E+02 -.263E+02 0.408E+02 0.152E+02 0.277E+02 -.442E+02 -.830E+00 -.120E+01 0.298E+01 0.938E-05 0.587E-04 -.350E-04
-.367E+02 -.275E+02 -.237E+02 0.385E+02 0.287E+02 0.262E+02 -.175E+01 -.937E+00 -.255E+01 0.424E-04 0.502E-04 -.162E-06
0.215E+02 -.780E+02 0.278E+02 -.221E+02 0.819E+02 -.300E+02 0.434E+00 -.417E+01 0.208E+01 -.113E-04 0.404E-03 -.207E-03
-----------------------------------------------------------------------------------------------
0.304E+02 -.257E+02 -.148E+02 0.355E-14 -.142E-13 0.355E-14 -.303E+02 0.256E+02 0.148E+02 -.275E-04 -.777E-03 0.339E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69570 2.25942 4.82891 -0.025472 0.154395 0.098187
5.46659 4.70878 3.91455 -0.473596 0.099757 0.472389
3.31638 3.73021 6.65471 0.259410 -0.663991 -0.827430
3.35365 6.34440 5.70227 0.207170 -1.550562 0.537039
3.31933 2.33059 5.73790 0.049422 0.404443 0.071174
5.99281 3.17382 4.38264 -0.272618 0.394345 0.067490
2.82723 5.28064 6.89926 -0.418050 -0.112425 0.728760
5.08645 6.34293 4.16396 -0.279102 0.166160 0.406484
3.30730 1.12302 6.63177 -0.011781 0.343543 -0.065729
2.15007 2.32907 4.79461 0.125312 0.033602 0.195805
6.66225 2.39690 3.27114 -0.266241 0.529650 0.125571
6.94936 3.28149 5.54615 -0.231828 0.159521 -0.247934
1.32487 5.14814 7.05283 0.300667 0.480738 -0.336413
3.40791 5.55141 8.26626 -0.015172 0.357336 -0.438942
3.59226 7.81055 4.11328 1.049997 -0.882511 -0.022196
5.46345 6.86404 2.85459 0.106526 0.163842 -0.486317
5.89744 6.78500 5.32000 0.042156 0.204393 -0.065742
3.28781 7.26475 5.17576 -0.146800 -0.282235 -0.212195
-----------------------------------------------------------------------------------
total drift: 0.021075 -0.011305 -0.025617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.9291219155 eV
energy without entropy= -87.9407626800 energy(sigma->0) = -87.93300217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.005 4.208
2 1.235 2.932 0.004 4.171
3 1.235 2.962 0.005 4.202
4 1.251 2.916 0.005 4.172
5 0.669 0.932 0.286 1.887
6 0.667 0.919 0.280 1.866
7 0.668 0.926 0.282 1.876
8 0.684 0.833 0.185 1.702
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.151
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.149 0.001 0.000 0.149
14 0.149 0.001 0.000 0.150
15 0.130 0.000 0.000 0.131
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.121 0.005 0.000 0.127
--------------------------------------------------
tot 9.10 15.40 1.05 25.55
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.712
User time (sec): 159.876
System time (sec): 0.836
Elapsed time (sec): 160.906
Maximum memory used (kb): 890396.
Average memory used (kb): N/A
Minor page faults: 161794
Major page faults: 0
Voluntary context switches: 3745