./iterations/neb0_image08_iter149_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 03:26:08
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 0.471 0.228 0.494- 5 1.63 6 1.64
2 0.584 0.460 0.409- 6 1.64 8 1.65
3 0.319 0.349 0.680- 5 1.65 7 1.65
4 0.377 0.573 0.541- 8 1.63 7 1.65
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.610 0.303 0.449- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.674- 14 1.48 13 1.48 4 1.65 3 1.65
8 0.511 0.601 0.452- 17 1.48 16 1.49 4 1.63 2 1.65
9 0.329 0.095 0.657- 5 1.49
10 0.218 0.224 0.479- 5 1.49
11 0.663 0.230 0.331- 6 1.48
12 0.706 0.296 0.562- 6 1.49
13 0.158 0.547 0.659- 7 1.48
14 0.363 0.568 0.796- 7 1.48
15 0.322 0.886 0.456- 18 0.75
16 0.465 0.672 0.329- 8 1.49
17 0.607 0.681 0.531- 8 1.48
18 0.276 0.827 0.455- 15 0.75
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)
0.470894750 0.227566460 0.493571950
0.584051050 0.459692690 0.408585260
0.319393060 0.348972960 0.679507560
0.377133750 0.573287350 0.541468150
0.330501210 0.220508030 0.576889940
0.609673550 0.302529090 0.448805260
0.301038470 0.512689560 0.674162970
0.510842690 0.601010330 0.451753200
0.328614090 0.095130570 0.657349920
0.217689460 0.223664350 0.479446120
0.662567930 0.230495100 0.330546330
0.705848440 0.295719360 0.562121730
0.158123240 0.547455510 0.659397490
0.363364310 0.567875430 0.796160080
0.322372330 0.885564620 0.455954820
0.464831860 0.672332770 0.329165230
0.607068340 0.681390810 0.530889380
0.276077700 0.826632890 0.455282420
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)
0.47089475 0.22756646 0.49357195
0.58405105 0.45969269 0.40858526
0.31939306 0.34897296 0.67950756
0.37713375 0.57328735 0.54146815
0.33050121 0.22050803 0.57688994
0.60967355 0.30252909 0.44880526
0.30103847 0.51268956 0.67416297
0.51084269 0.60101033 0.45175320
0.32861409 0.09513057 0.65734992
0.21768946 0.22366435 0.47944612
0.66256793 0.23049510 0.33054633
0.70584844 0.29571936 0.56212173
0.15812324 0.54745551 0.65939749
0.36336431 0.56787543 0.79616008
0.32237233 0.88556462 0.45595482
0.46483186 0.67233277 0.32916523
0.60706834 0.68139081 0.53088938
0.27607770 0.82663289 0.45528242
position of ions in cartesian coordinates (Angst):
4.70894750 2.27566460 4.93571950
5.84051050 4.59692690 4.08585260
3.19393060 3.48972960 6.79507560
3.77133750 5.73287350 5.41468150
3.30501210 2.20508030 5.76889940
6.09673550 3.02529090 4.48805260
3.01038470 5.12689560 6.74162970
5.10842690 6.01010330 4.51753200
3.28614090 0.95130570 6.57349920
2.17689460 2.23664350 4.79446120
6.62567930 2.30495100 3.30546330
7.05848440 2.95719360 5.62121730
1.58123240 5.47455510 6.59397490
3.63364310 5.67875430 7.96160080
3.22372330 8.85564620 4.55954820
4.64831860 6.72332770 3.29165230
6.07068340 6.81390810 5.30889380
2.76077700 8.26632890 4.55282420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4067 (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 : 624
total energy-change (2. order) : 0.3747771E+03 (-0.1428385E+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 = 1079.56416088
-Hartree energ DENC = -2870.12878039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11764666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00660254
eigenvalues EBANDS = -267.50732352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.77712416 eV
energy without entropy = 374.77052163 energy(sigma->0) = 374.77492332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3710823E+03 (-0.3589029E+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 = 1079.56416088
-Hartree energ DENC = -2870.12878039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11764666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146142
eigenvalues EBANDS = -638.58446777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69483878 eV
energy without entropy = 3.69337737 energy(sigma->0) = 3.69435164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1004156E+03 (-0.1001045E+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 = 1079.56416088
-Hartree energ DENC = -2870.12878039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11764666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433281
eigenvalues EBANDS = -739.01294312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72076516 eV
energy without entropy = -96.73509798 energy(sigma->0) = -96.72554277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4544894E+01 (-0.4532507E+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 = 1079.56416088
-Hartree energ DENC = -2870.12878039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11764666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776463
eigenvalues EBANDS = -743.56126906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26565930 eV
energy without entropy = -101.28342392 energy(sigma->0) = -101.27158084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8926861E-01 (-0.8922114E-01)
number of electron 50.0000117 magnetization
augmentation part 2.7035516 magnetization
Broyden mixing:
rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01
rms(prec ) = 0.27809E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -2870.12878039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11764666
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01741384
eigenvalues EBANDS = -743.65018689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35492790 eV
energy without entropy = -101.37234174 energy(sigma->0) = -101.36073252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8703680E+01 (-0.3092484E+01)
number of electron 50.0000098 magnetization
augmentation part 2.1359971 magnetization
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11923E+01
rms(prec ) = 0.13255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -2972.35997626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96512697
PAW double counting = 3165.95716298 -3104.35759903
entropy T*S EENTRO = 0.01866009
eigenvalues EBANDS = -638.07393489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65124805 eV
energy without entropy = -92.66990814 energy(sigma->0) = -92.65746808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8761051E+00 (-0.1744365E+00)
number of electron 50.0000097 magnetization
augmentation part 2.0490261 magnetization
Broyden mixing:
rms(total) = 0.47993E+00 rms(broyden)= 0.47987E+00
rms(prec ) = 0.58373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1166 1.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -2999.16742536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16923542
PAW double counting = 4899.79398033 -4838.32711527
entropy T*S EENTRO = 0.01603268
eigenvalues EBANDS = -612.45916280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77514291 eV
energy without entropy = -91.79117560 energy(sigma->0) = -91.78048714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3780028E+00 (-0.5473494E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0682227 magnetization
Broyden mixing:
rms(total) = 0.16228E+00 rms(broyden)= 0.16226E+00
rms(prec ) = 0.22120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1946 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3014.80699386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47282625
PAW double counting = 5674.50314366 -5613.04981095
entropy T*S EENTRO = 0.01413814
eigenvalues EBANDS = -597.72975547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39714015 eV
energy without entropy = -91.41127829 energy(sigma->0) = -91.40185286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8111192E-01 (-0.1321071E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0704618 magnetization
Broyden mixing:
rms(total) = 0.42294E-01 rms(broyden)= 0.42272E-01
rms(prec ) = 0.85039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
2.4339 1.0981 1.0981 1.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3030.53122146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47505279
PAW double counting = 5979.07995208 -5917.68052270
entropy T*S EENTRO = 0.01396581
eigenvalues EBANDS = -582.87256683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31602823 eV
energy without entropy = -91.32999404 energy(sigma->0) = -91.32068350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8263728E-02 (-0.4446348E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0599854 magnetization
Broyden mixing:
rms(total) = 0.29934E-01 rms(broyden)= 0.29922E-01
rms(prec ) = 0.52606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
2.4871 2.4871 0.9538 1.1651 1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3040.42090247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86342291
PAW double counting = 5991.61809157 -5930.23390423
entropy T*S EENTRO = 0.01431275
eigenvalues EBANDS = -573.34809710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30776450 eV
energy without entropy = -91.32207725 energy(sigma->0) = -91.31253542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4508053E-02 (-0.1240705E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0668465 magnetization
Broyden mixing:
rms(total) = 0.13716E-01 rms(broyden)= 0.13708E-01
rms(prec ) = 0.29234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.7989 1.9221 1.9221 0.9561 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3041.65369998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77401682
PAW double counting = 5912.08901405 -5850.65845694
entropy T*S EENTRO = 0.01427383
eigenvalues EBANDS = -572.07673242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31227255 eV
energy without entropy = -91.32654638 energy(sigma->0) = -91.31703050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2996023E-02 (-0.2757176E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0671872 magnetization
Broyden mixing:
rms(total) = 0.10482E-01 rms(broyden)= 0.10481E-01
rms(prec ) = 0.18946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
3.4970 2.5060 2.0415 1.1509 1.1509 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3044.57154613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87218778
PAW double counting = 5929.89883479 -5868.46597008
entropy T*S EENTRO = 0.01422932
eigenvalues EBANDS = -569.26231633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31526858 eV
energy without entropy = -91.32949790 energy(sigma->0) = -91.32001168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3446724E-02 (-0.1289035E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0653444 magnetization
Broyden mixing:
rms(total) = 0.44540E-02 rms(broyden)= 0.44517E-02
rms(prec ) = 0.90923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
4.1266 2.5193 2.1534 0.9440 1.3188 1.1138 1.1825 1.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.16182029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88596280
PAW double counting = 5928.42128048 -5866.98813563
entropy T*S EENTRO = 0.01428298
eigenvalues EBANDS = -567.68959772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31871530 eV
energy without entropy = -91.33299828 energy(sigma->0) = -91.32347629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3307991E-02 (-0.7065657E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0648283 magnetization
Broyden mixing:
rms(total) = 0.33738E-02 rms(broyden)= 0.33713E-02
rms(prec ) = 0.57129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
5.3948 2.6718 2.2959 1.4701 0.9231 1.0895 1.0895 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.77990733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89123280
PAW double counting = 5934.09859077 -5872.66679498
entropy T*S EENTRO = 0.01435161
eigenvalues EBANDS = -567.07880825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32202329 eV
energy without entropy = -91.33637491 energy(sigma->0) = -91.32680716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1355849E-02 (-0.1774542E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0641887 magnetization
Broyden mixing:
rms(total) = 0.35452E-02 rms(broyden)= 0.35446E-02
rms(prec ) = 0.49963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
5.9315 2.7215 2.3573 1.9185 0.9589 0.9589 1.1170 1.1170 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3047.01530316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89726346
PAW double counting = 5936.81025647 -5875.38022014
entropy T*S EENTRO = 0.01433639
eigenvalues EBANDS = -566.84902423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32337914 eV
energy without entropy = -91.33771553 energy(sigma->0) = -91.32815794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1428734E-02 (-0.3617288E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0652878 magnetization
Broyden mixing:
rms(total) = 0.18390E-02 rms(broyden)= 0.18363E-02
rms(prec ) = 0.26659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
6.8587 3.2042 2.5376 1.9579 1.2719 1.1632 1.1632 0.9550 0.9550 1.0113
1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.89234645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88426477
PAW double counting = 5930.48908696 -5869.05637254
entropy T*S EENTRO = 0.01430237
eigenvalues EBANDS = -566.96305507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32480788 eV
energy without entropy = -91.33911025 energy(sigma->0) = -91.32957533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3914290E-03 (-0.5163063E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0653576 magnetization
Broyden mixing:
rms(total) = 0.13775E-02 rms(broyden)= 0.13772E-02
rms(prec ) = 0.18132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9737
6.9802 3.3250 2.5515 2.1940 1.4977 1.0289 1.0289 1.1312 1.1312 0.9115
0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.88375191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88345314
PAW double counting = 5931.17649035 -5869.74401884
entropy T*S EENTRO = 0.01431956
eigenvalues EBANDS = -566.97100369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32519930 eV
energy without entropy = -91.33951887 energy(sigma->0) = -91.32997249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2364381E-03 (-0.4733055E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0653614 magnetization
Broyden mixing:
rms(total) = 0.11316E-02 rms(broyden)= 0.11309E-02
rms(prec ) = 0.14071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0105
7.2232 3.9067 2.5170 2.5170 1.7706 1.1586 1.1586 1.0542 1.0542 0.9208
0.9208 0.9672 0.9672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.84606567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88131218
PAW double counting = 5930.46095103 -5869.02821685
entropy T*S EENTRO = 0.01433183
eigenvalues EBANDS = -567.00706034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32543574 eV
energy without entropy = -91.33976757 energy(sigma->0) = -91.33021302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9895933E-04 (-0.1531317E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0651297 magnetization
Broyden mixing:
rms(total) = 0.56595E-03 rms(broyden)= 0.56570E-03
rms(prec ) = 0.73438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.5627 4.2923 2.7397 2.3361 1.8607 1.0045 1.0045 1.1516 1.1516 1.0799
1.0799 0.9539 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.86703810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88299894
PAW double counting = 5931.75154934 -5870.31946623
entropy T*S EENTRO = 0.01433233
eigenvalues EBANDS = -566.98722306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32553470 eV
energy without entropy = -91.33986703 energy(sigma->0) = -91.33031215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2679568E-04 (-0.6407657E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0650155 magnetization
Broyden mixing:
rms(total) = 0.23825E-03 rms(broyden)= 0.23794E-03
rms(prec ) = 0.33289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
7.6625 4.4274 2.6826 2.3668 1.9322 1.0311 1.0311 1.1477 1.1477 1.2106
1.1085 1.1085 0.9150 0.9150 0.8422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.87499159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88366352
PAW double counting = 5931.96840682 -5870.53642003
entropy T*S EENTRO = 0.01432656
eigenvalues EBANDS = -566.97985887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32556150 eV
energy without entropy = -91.33988806 energy(sigma->0) = -91.33033702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1886524E-04 (-0.4187331E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0650308 magnetization
Broyden mixing:
rms(total) = 0.20063E-03 rms(broyden)= 0.20045E-03
rms(prec ) = 0.26426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
7.9083 4.8623 2.7933 2.7933 2.1218 1.8076 1.0040 1.0040 1.1350 1.1350
1.0303 1.0303 0.9173 0.9173 0.9045 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.86984347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88346688
PAW double counting = 5931.91242623 -5870.48041571
entropy T*S EENTRO = 0.01432408
eigenvalues EBANDS = -566.98485045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32558036 eV
energy without entropy = -91.33990444 energy(sigma->0) = -91.33035506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1220907E-04 (-0.2027263E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0650398 magnetization
Broyden mixing:
rms(total) = 0.21302E-03 rms(broyden)= 0.21299E-03
rms(prec ) = 0.26817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9831
7.9678 4.9446 2.9665 2.6397 2.1669 1.8440 1.0687 1.0687 1.1287 1.1287
1.0324 1.0324 1.0234 1.0234 0.9206 0.9206 0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.86489248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88321645
PAW double counting = 5931.77415464 -5870.34212258
entropy T*S EENTRO = 0.01432381
eigenvalues EBANDS = -566.98958448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32559257 eV
energy without entropy = -91.33991638 energy(sigma->0) = -91.33036718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1342011E-05 (-0.5519894E-07)
number of electron 50.0000098 magnetization
augmentation part 2.0650398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.56416088
-Hartree energ DENC = -3046.86582642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88323366
PAW double counting = 5931.83523181 -5870.40317731
entropy T*S EENTRO = 0.01432596
eigenvalues EBANDS = -566.98869369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32559391 eV
energy without entropy = -91.33991987 energy(sigma->0) = -91.33036923
--------------------------------------------------------------------------------------------------------
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 -79.7124 2 -79.7122 3 -79.6995 4 -79.7427 5 -93.1362
6 -93.1210 7 -93.1758 8 -93.1360 9 -39.6797 10 -39.6340
11 -39.6591 12 -39.6031 13 -39.7888 14 -39.8027 15 -40.4315
16 -39.6249 17 -39.6868 18 -40.4412
E-fermi : -5.7071 XC(G=0): -2.5982 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.8088 2.00000
3 -23.7879 2.00000
4 -23.2459 2.00000
5 -14.3121 2.00000
6 -13.1804 2.00000
7 -12.9710 2.00000
8 -11.0838 2.00000
9 -10.2842 2.00000
10 -9.6414 2.00000
11 -9.4240 2.00000
12 -9.1970 2.00000
13 -9.1775 2.00000
14 -9.0111 2.00000
15 -8.7986 2.00000
16 -8.5388 2.00000
17 -8.1325 2.00000
18 -7.6612 2.00000
19 -7.6122 2.00000
20 -7.1968 2.00000
21 -6.9868 2.00000
22 -6.8596 2.00000
23 -6.1918 2.00324
24 -6.1727 2.00483
25 -5.8714 1.99067
26 0.1759 0.00000
27 0.3979 0.00000
28 0.5102 0.00000
29 0.5689 0.00000
30 0.7413 0.00000
31 1.3030 0.00000
32 1.3852 0.00000
33 1.5020 0.00000
34 1.6141 0.00000
35 1.6841 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8092 2.00000
3 -23.7883 2.00000
4 -23.2464 2.00000
5 -14.3123 2.00000
6 -13.1809 2.00000
7 -12.9712 2.00000
8 -11.0843 2.00000
9 -10.2826 2.00000
10 -9.6437 2.00000
11 -9.4237 2.00000
12 -9.1979 2.00000
13 -9.1783 2.00000
14 -9.0116 2.00000
15 -8.7988 2.00000
16 -8.5391 2.00000
17 -8.1333 2.00000
18 -7.6626 2.00000
19 -7.6125 2.00000
20 -7.1978 2.00000
21 -6.9875 2.00000
22 -6.8605 2.00000
23 -6.1891 2.00343
24 -6.1743 2.00467
25 -5.8774 2.00406
26 0.2950 0.00000
27 0.3687 0.00000
28 0.5329 0.00000
29 0.6806 0.00000
30 0.7195 0.00000
31 1.0050 0.00000
32 1.3527 0.00000
33 1.5653 0.00000
34 1.6562 0.00000
35 1.6977 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8092 2.00000
3 -23.7883 2.00000
4 -23.2464 2.00000
5 -14.3117 2.00000
6 -13.1820 2.00000
7 -12.9718 2.00000
8 -11.0835 2.00000
9 -10.2530 2.00000
10 -9.6251 2.00000
11 -9.5103 2.00000
12 -9.2956 2.00000
13 -9.1798 2.00000
14 -8.8790 2.00000
15 -8.7529 2.00000
16 -8.5400 2.00000
17 -8.1732 2.00000
18 -7.6613 2.00000
19 -7.6076 2.00000
20 -7.1979 2.00000
21 -6.9821 2.00000
22 -6.8730 2.00000
23 -6.1935 2.00312
24 -6.1793 2.00421
25 -5.8662 1.97777
26 0.2611 0.00000
27 0.3948 0.00000
28 0.5200 0.00000
29 0.6622 0.00000
30 0.9023 0.00000
31 1.0716 0.00000
32 1.2909 0.00000
33 1.5303 0.00000
34 1.6448 0.00000
35 1.6862 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8092 2.00000
3 -23.7883 2.00000
4 -23.2465 2.00000
5 -14.3122 2.00000
6 -13.1808 2.00000
7 -12.9713 2.00000
8 -11.0843 2.00000
9 -10.2841 2.00000
10 -9.6420 2.00000
11 -9.4244 2.00000
12 -9.1974 2.00000
13 -9.1784 2.00000
14 -9.0117 2.00000
15 -8.7990 2.00000
16 -8.5382 2.00000
17 -8.1335 2.00000
18 -7.6623 2.00000
19 -7.6130 2.00000
20 -7.1983 2.00000
21 -6.9859 2.00000
22 -6.8604 2.00000
23 -6.1926 2.00318
24 -6.1743 2.00466
25 -5.8734 1.99544
26 0.2494 0.00000
27 0.4207 0.00000
28 0.5606 0.00000
29 0.6428 0.00000
30 0.7456 0.00000
31 0.8800 0.00000
32 1.3356 0.00000
33 1.4547 0.00000
34 1.6806 0.00000
35 1.7358 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3331 2.00000
2 -23.8091 2.00000
3 -23.7882 2.00000
4 -23.2464 2.00000
5 -14.3117 2.00000
6 -13.1822 2.00000
7 -12.9717 2.00000
8 -11.0834 2.00000
9 -10.2510 2.00000
10 -9.6270 2.00000
11 -9.5095 2.00000
12 -9.2955 2.00000
13 -9.1805 2.00000
14 -8.8789 2.00000
15 -8.7527 2.00000
16 -8.5396 2.00000
17 -8.1735 2.00000
18 -7.6617 2.00000
19 -7.6073 2.00000
20 -7.1981 2.00000
21 -6.9822 2.00000
22 -6.8725 2.00000
23 -6.1909 2.00330
24 -6.1796 2.00419
25 -5.8714 1.99061
26 0.3162 0.00000
27 0.4783 0.00000
28 0.5658 0.00000
29 0.6789 0.00000
30 0.9213 0.00000
31 1.0712 0.00000
32 1.2633 0.00000
33 1.4076 0.00000
34 1.4919 0.00000
35 1.6194 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8092 2.00000
3 -23.7883 2.00000
4 -23.2463 2.00000
5 -14.3117 2.00000
6 -13.1821 2.00000
7 -12.9717 2.00000
8 -11.0835 2.00000
9 -10.2527 2.00000
10 -9.6251 2.00000
11 -9.5102 2.00000
12 -9.2956 2.00000
13 -9.1803 2.00000
14 -8.8790 2.00000
15 -8.7528 2.00000
16 -8.5390 2.00000
17 -8.1737 2.00000
18 -7.6614 2.00000
19 -7.6075 2.00000
20 -7.1983 2.00000
21 -6.9807 2.00000
22 -6.8728 2.00000
23 -6.1932 2.00314
24 -6.1805 2.00411
25 -5.8674 1.98095
26 0.3114 0.00000
27 0.3777 0.00000
28 0.5812 0.00000
29 0.7408 0.00000
30 0.9299 0.00000
31 1.0228 0.00000
32 1.2829 0.00000
33 1.3612 0.00000
34 1.5246 0.00000
35 1.6791 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3329 2.00000
2 -23.8092 2.00000
3 -23.7883 2.00000
4 -23.2464 2.00000
5 -14.3123 2.00000
6 -13.1809 2.00000
7 -12.9711 2.00000
8 -11.0844 2.00000
9 -10.2822 2.00000
10 -9.6438 2.00000
11 -9.4237 2.00000
12 -9.1979 2.00000
13 -9.1788 2.00000
14 -9.0117 2.00000
15 -8.7987 2.00000
16 -8.5380 2.00000
17 -8.1337 2.00000
18 -7.6626 2.00000
19 -7.6126 2.00000
20 -7.1980 2.00000
21 -6.9861 2.00000
22 -6.8603 2.00000
23 -6.1891 2.00343
24 -6.1752 2.00458
25 -5.8786 2.00673
26 0.2766 0.00000
27 0.4149 0.00000
28 0.5458 0.00000
29 0.7030 0.00000
30 0.8724 0.00000
31 1.0814 0.00000
32 1.2004 0.00000
33 1.3741 0.00000
34 1.6198 0.00000
35 1.6974 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3326 2.00000
2 -23.8088 2.00000
3 -23.7879 2.00000
4 -23.2460 2.00000
5 -14.3116 2.00000
6 -13.1820 2.00000
7 -12.9714 2.00000
8 -11.0830 2.00000
9 -10.2506 2.00000
10 -9.6268 2.00000
11 -9.5092 2.00000
12 -9.2952 2.00000
13 -9.1808 2.00000
14 -8.8787 2.00000
15 -8.7524 2.00000
16 -8.5383 2.00000
17 -8.1736 2.00000
18 -7.6610 2.00000
19 -7.6068 2.00000
20 -7.1974 2.00000
21 -6.9806 2.00000
22 -6.8718 2.00000
23 -6.1899 2.00337
24 -6.1806 2.00410
25 -5.8720 1.99220
26 0.3212 0.00000
27 0.4425 0.00000
28 0.5934 0.00000
29 0.7282 0.00000
30 1.0425 0.00000
31 1.1934 0.00000
32 1.2633 0.00000
33 1.3835 0.00000
34 1.5303 0.00000
35 1.6010 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
13.685 -16.769 -0.033 -0.019 0.002 0.041 0.024 -0.002
-16.769 20.576 0.042 0.024 -0.002 -0.052 -0.031 0.003
-0.033 0.042 -10.246 0.013 -0.039 12.656 -0.017 0.053
-0.019 0.024 0.013 -10.252 0.062 -0.017 12.664 -0.083
0.002 -0.002 -0.039 0.062 -10.357 0.053 -0.083 12.804
0.041 -0.052 12.656 -0.017 0.053 -15.552 0.023 -0.071
0.024 -0.031 -0.017 12.664 -0.083 0.023 -15.562 0.112
-0.002 0.003 0.053 -0.083 12.804 -0.071 0.112 -15.752
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.115 0.067 -0.008 0.046 0.027 -0.003
0.583 0.141 0.106 0.062 -0.006 0.021 0.012 -0.001
0.115 0.106 2.260 -0.028 0.076 0.274 -0.018 0.053
0.067 0.062 -0.028 2.296 -0.124 -0.018 0.286 -0.085
-0.008 -0.006 0.076 -0.124 2.494 0.053 -0.085 0.427
0.046 0.021 0.274 -0.018 0.053 0.037 -0.005 0.015
0.027 0.012 -0.018 0.286 -0.085 -0.005 0.041 -0.024
-0.003 -0.001 0.053 -0.085 0.427 0.015 -0.024 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 199.92651 1183.54232 -303.90672 -23.70834 -47.08226 -731.20224
Hartree 877.97380 1645.22957 523.66219 -28.84396 -34.13889 -474.73207
E(xc) -204.59088 -204.07775 -204.94462 0.09768 -0.04372 -0.63321
Local -1653.90455 -3387.66203 -810.69374 57.07676 80.06180 1181.73544
n-local 15.02828 14.32162 14.96540 -0.62301 0.23354 1.15508
augment 7.57374 7.00707 8.01099 -0.04445 0.03219 0.75042
Kinetic 748.24062 731.04184 762.88632 -3.76606 1.18752 22.43731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2194257 -3.0643197 -2.4871109 0.1886221 0.2501744 -0.4892695
in kB -3.5559136 -4.9095836 -3.9847927 0.3022060 0.4008238 -0.7838964
external PRESSURE = -4.1500966 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.179E+03 0.634E+02 0.324E+02 -.192E+03 -.713E+02 -.687E+00 0.133E+02 0.775E+01 0.931E-04 -.264E-04 0.567E-04
-.150E+03 -.509E+02 0.150E+03 0.159E+03 0.543E+02 -.167E+03 -.912E+01 -.336E+01 0.163E+02 0.164E-03 0.170E-03 -.281E-03
0.872E+02 0.647E+02 -.196E+03 -.854E+02 -.715E+02 0.217E+03 -.187E+01 0.680E+01 -.207E+02 -.805E-04 -.129E-04 0.356E-03
0.889E+02 -.147E+03 0.179E+02 -.101E+03 0.154E+03 -.260E+02 0.120E+02 -.660E+01 0.833E+01 -.475E-05 0.186E-03 0.314E-05
0.117E+03 0.143E+03 -.875E+01 -.119E+03 -.145E+03 0.814E+01 0.227E+01 0.205E+01 0.680E+00 -.266E-03 0.498E-04 0.287E-03
-.163E+03 0.853E+02 0.380E+02 0.167E+03 -.872E+02 -.377E+02 -.337E+01 0.174E+01 -.245E+00 0.228E-03 0.265E-03 -.124E-03
0.104E+03 -.947E+02 -.134E+03 -.106E+03 0.965E+02 0.136E+03 0.163E+01 -.193E+01 -.232E+01 0.731E-04 -.656E-04 0.333E-04
-.693E+02 -.156E+03 0.651E+02 0.702E+02 0.160E+03 -.653E+02 -.789E+00 -.344E+01 0.156E-01 -.126E-04 -.871E-04 -.165E-04
0.104E+02 0.422E+02 -.272E+02 -.104E+02 -.448E+02 0.289E+02 0.444E-01 0.268E+01 -.171E+01 -.255E-04 -.412E-04 0.377E-04
0.447E+02 0.145E+02 0.287E+02 -.471E+02 -.145E+02 -.308E+02 0.238E+01 -.536E-01 0.206E+01 -.346E-04 -.365E-05 0.890E-05
-.289E+02 0.272E+02 0.390E+02 0.300E+02 -.287E+02 -.416E+02 -.115E+01 0.158E+01 0.257E+01 0.236E-04 -.844E-05 -.433E-04
-.443E+02 0.113E+02 -.293E+02 0.464E+02 -.114E+02 0.318E+02 -.205E+01 0.162E+00 -.240E+01 0.280E-04 0.129E-04 0.255E-04
0.506E+02 -.181E+02 -.895E+01 -.539E+02 0.189E+02 0.867E+01 0.313E+01 -.764E+00 0.347E+00 -.293E-05 -.386E-05 0.310E-04
-.791E+01 -.242E+02 -.488E+02 0.931E+01 0.254E+02 0.517E+02 -.139E+01 -.121E+01 -.268E+01 0.117E-04 0.148E-04 0.344E-04
-.308E+01 -.198E+02 0.715E+01 0.621E+01 0.239E+02 -.711E+01 -.312E+01 -.398E+01 -.381E-01 0.137E-04 -.245E-04 0.164E-04
0.573E+01 -.307E+02 0.438E+02 -.659E+01 0.321E+02 -.464E+02 0.101E+01 -.154E+01 0.260E+01 0.143E-04 0.214E-04 -.188E-04
-.367E+02 -.359E+02 -.176E+02 0.388E+02 0.377E+02 0.194E+02 -.207E+01 -.173E+01 -.171E+01 -.219E-04 0.714E-05 -.267E-05
0.265E+02 0.326E+01 0.815E+01 -.297E+02 -.728E+01 -.819E+01 0.314E+01 0.400E+01 0.492E-01 0.519E-04 0.200E-04 0.197E-04
-----------------------------------------------------------------------------------------------
0.225E-01 -.776E+01 -.894E+01 0.711E-14 0.844E-13 0.114E-12 -.164E-01 0.777E+01 0.895E+01 0.252E-03 0.474E-03 0.423E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70895 2.27566 4.93572 0.087084 -0.049459 -0.123303
5.84051 4.59693 4.08585 -0.119517 0.093525 0.002375
3.19393 3.48973 6.79508 -0.091203 0.030593 0.053357
3.77134 5.73287 5.41468 -0.208708 -0.096410 0.194502
3.30501 2.20508 5.76890 -0.120568 -0.042362 0.069972
6.09674 3.02529 4.48805 0.064341 -0.093224 0.023752
3.01038 5.12690 6.74163 0.194508 -0.147134 -0.282487
5.10843 6.01010 4.51753 0.070072 -0.017095 -0.244962
3.28614 0.95131 6.57350 0.018373 0.104657 0.002858
2.17689 2.23664 4.79446 0.010055 0.009024 0.012119
6.62568 2.30495 3.30546 -0.005229 0.051208 -0.084977
7.05848 2.95719 5.62122 0.024468 0.047070 0.052278
1.58123 5.47456 6.59397 -0.151610 0.025212 0.065686
3.63364 5.67875 7.96160 0.007946 0.067501 0.175938
3.22372 8.85565 4.55955 0.009689 0.077906 -0.002112
4.64832 6.72333 3.29165 0.151613 -0.120116 0.035578
6.07068 6.81391 5.30889 0.097973 0.074465 0.046347
2.76078 8.26633 4.55282 -0.039286 -0.015361 0.003081
-----------------------------------------------------------------------------------
total drift: 0.006339 0.010013 0.007786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3255939138 eV
energy without entropy= -91.3399198746 energy(sigma->0) = -91.33036923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.005 4.222
2 1.236 2.972 0.005 4.213
3 1.238 2.967 0.005 4.210
4 1.234 2.982 0.005 4.221
5 0.672 0.957 0.308 1.937
6 0.671 0.958 0.309 1.938
7 0.675 0.959 0.305 1.938
8 0.672 0.957 0.308 1.938
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.319
User time (sec): 161.395
System time (sec): 0.924
Elapsed time (sec): 162.897
Maximum memory used (kb): 895256.
Average memory used (kb): N/A
Minor page faults: 178358
Major page faults: 0
Voluntary context switches: 5517