./iterations/neb0_image03_iter217_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 06:37:24
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 0.458 0.265 0.491- 5 1.64 6 1.64
2 0.532 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.351 0.699- 5 1.64 7 1.65
4 0.318 0.614 0.627- 18 0.97 7 1.65
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.259 0.504 0.736- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.562 0.656 0.363- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.321- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.109 0.512 0.735- 7 1.49
14 0.318 0.537 0.868- 7 1.48
15 0.435 0.724 0.327- 8 1.49
16 0.663 0.683 0.256- 8 1.49
17 0.613 0.708 0.493- 8 1.49
18 0.259 0.644 0.557- 4 0.97
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)
0.457609820 0.265275550 0.491166340
0.532298040 0.494206610 0.369965880
0.305939600 0.350932580 0.699392400
0.318419280 0.614104750 0.627400660
0.324347380 0.237627230 0.581832470
0.583094930 0.350651630 0.430235560
0.258547130 0.504366740 0.735592850
0.562141410 0.656117030 0.362741030
0.339925600 0.106045250 0.649232420
0.206334360 0.239852460 0.490516240
0.641340290 0.269794560 0.320537900
0.682969580 0.375645440 0.537713560
0.109494820 0.511635880 0.734664700
0.317603580 0.536702080 0.867669340
0.435008380 0.724157340 0.326932150
0.663007060 0.683082130 0.256004110
0.612628990 0.708205870 0.492860920
0.259375940 0.644114950 0.556599190
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)
0.45760982 0.26527555 0.49116634
0.53229804 0.49420661 0.36996588
0.30593960 0.35093258 0.69939240
0.31841928 0.61410475 0.62740066
0.32434738 0.23762723 0.58183247
0.58309493 0.35065163 0.43023556
0.25854713 0.50436674 0.73559285
0.56214141 0.65611703 0.36274103
0.33992560 0.10604525 0.64923242
0.20633436 0.23985246 0.49051624
0.64134029 0.26979456 0.32053790
0.68296958 0.37564544 0.53771356
0.10949482 0.51163588 0.73466470
0.31760358 0.53670208 0.86766934
0.43500838 0.72415734 0.32693215
0.66300706 0.68308213 0.25600411
0.61262899 0.70820587 0.49286092
0.25937594 0.64411495 0.55659919
position of ions in cartesian coordinates (Angst):
4.57609820 2.65275550 4.91166340
5.32298040 4.94206610 3.69965880
3.05939600 3.50932580 6.99392400
3.18419280 6.14104750 6.27400660
3.24347380 2.37627230 5.81832470
5.83094930 3.50651630 4.30235560
2.58547130 5.04366740 7.35592850
5.62141410 6.56117030 3.62741030
3.39925600 1.06045250 6.49232420
2.06334360 2.39852460 4.90516240
6.41340290 2.69794560 3.20537900
6.82969580 3.75645440 5.37713560
1.09494820 5.11635880 7.34664700
3.17603580 5.36702080 8.67669340
4.35008380 7.24157340 3.26932150
6.63007060 6.83082130 2.56004110
6.12628990 7.08205870 4.92860920
2.59375940 6.44114950 5.56599190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4059 (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) : 0.3641312E+03 (-0.1432743E+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 = 863.19976737
-Hartree energ DENC = -2657.17244506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82810443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00463181
eigenvalues EBANDS = -274.45371815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.13115839 eV
energy without entropy = 364.12652658 energy(sigma->0) = 364.12961445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3642193E+03 (-0.3543718E+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 = 863.19976737
-Hartree energ DENC = -2657.17244506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82810443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00160744
eigenvalues EBANDS = -638.66998212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.08812996 eV
energy without entropy = -0.08973740 energy(sigma->0) = -0.08866577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9597425E+02 (-0.9566440E+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 = 863.19976737
-Hartree energ DENC = -2657.17244506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82810443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02307655
eigenvalues EBANDS = -734.66570440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06238311 eV
energy without entropy = -96.08545967 energy(sigma->0) = -96.07007530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4253615E+01 (-0.4242479E+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 = 863.19976737
-Hartree energ DENC = -2657.17244506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82810443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02720275
eigenvalues EBANDS = -738.92344512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31599764 eV
energy without entropy = -100.34320039 energy(sigma->0) = -100.32506522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8395950E-01 (-0.8392288E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6736041 magnetization
Broyden mixing:
rms(total) = 0.22278E+01 rms(broyden)= 0.22268E+01
rms(prec ) = 0.27397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2657.17244506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82810443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02690526
eigenvalues EBANDS = -739.00710713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39995714 eV
energy without entropy = -100.42686240 energy(sigma->0) = -100.40892556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8660382E+01 (-0.3106878E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1118470 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2760.78142616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59875670
PAW double counting = 3112.33124578 -3050.75174300
entropy T*S EENTRO = 0.02735516
eigenvalues EBANDS = -631.99868183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73957480 eV
energy without entropy = -91.76692995 energy(sigma->0) = -91.74869318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8498894E+00 (-0.1810299E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0249364 magnetization
Broyden mixing:
rms(total) = 0.48429E+00 rms(broyden)= 0.48422E+00
rms(prec ) = 0.59293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.1342 1.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2787.55853972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71529297
PAW double counting = 4751.28147557 -4689.81662535
entropy T*S EENTRO = 0.02547350
eigenvalues EBANDS = -606.37168089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88968536 eV
energy without entropy = -90.91515885 energy(sigma->0) = -90.89817652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3960425E+00 (-0.5634700E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0471163 magnetization
Broyden mixing:
rms(total) = 0.16896E+00 rms(broyden)= 0.16895E+00
rms(prec ) = 0.23302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1898 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2803.00060369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97165423
PAW double counting = 5471.41059694 -5409.95147239
entropy T*S EENTRO = 0.02403334
eigenvalues EBANDS = -591.78276987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49364288 eV
energy without entropy = -90.51767622 energy(sigma->0) = -90.50165399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9444481E-01 (-0.1319511E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0509082 magnetization
Broyden mixing:
rms(total) = 0.43792E-01 rms(broyden)= 0.43770E-01
rms(prec ) = 0.90098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.3886 1.1105 1.1105 1.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2819.21330468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00339125
PAW double counting = 5774.50291798 -5713.09824974
entropy T*S EENTRO = 0.02300408
eigenvalues EBANDS = -576.45187552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39919807 eV
energy without entropy = -90.42220214 energy(sigma->0) = -90.40686609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7623571E-02 (-0.5028143E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0405259 magnetization
Broyden mixing:
rms(total) = 0.34212E-01 rms(broyden)= 0.34198E-01
rms(prec ) = 0.59414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
2.1774 2.1774 0.9284 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2827.94413152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37390642
PAW double counting = 5814.30034580 -5752.91058780
entropy T*S EENTRO = 0.02206657
eigenvalues EBANDS = -568.06809253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157450 eV
energy without entropy = -90.41364107 energy(sigma->0) = -90.39893002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4350764E-02 (-0.9589489E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0447123 magnetization
Broyden mixing:
rms(total) = 0.12166E-01 rms(broyden)= 0.12160E-01
rms(prec ) = 0.34132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.6410 2.1251 1.0550 1.0550 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2828.88868812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30663350
PAW double counting = 5755.78086580 -5694.35463469
entropy T*S EENTRO = 0.02224427
eigenvalues EBANDS = -567.09726458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39592526 eV
energy without entropy = -90.41816953 energy(sigma->0) = -90.40334002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2891969E-02 (-0.5229366E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0456595 magnetization
Broyden mixing:
rms(total) = 0.12212E-01 rms(broyden)= 0.12209E-01
rms(prec ) = 0.24032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
2.7413 2.7413 0.9630 1.1882 1.1882 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2831.91900208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40656070
PAW double counting = 5761.85597418 -5700.42261917
entropy T*S EENTRO = 0.02182793
eigenvalues EBANDS = -564.17647736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39881723 eV
energy without entropy = -90.42064516 energy(sigma->0) = -90.40609321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.4109767E-02 (-0.2017718E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0450737 magnetization
Broyden mixing:
rms(total) = 0.85492E-02 rms(broyden)= 0.85467E-02
rms(prec ) = 0.14966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
3.3861 2.3947 2.0966 0.9323 1.0987 1.0987 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2833.20336120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39983658
PAW double counting = 5743.36708278 -5681.92552099
entropy T*S EENTRO = 0.02118334
eigenvalues EBANDS = -562.89706608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40292700 eV
energy without entropy = -90.42411034 energy(sigma->0) = -90.40998811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3122107E-02 (-0.1090906E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0438279 magnetization
Broyden mixing:
rms(total) = 0.59817E-02 rms(broyden)= 0.59801E-02
rms(prec ) = 0.94328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
4.2509 2.5291 2.3078 1.1649 1.1649 1.0438 0.9178 0.9989 0.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.45154451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43999600
PAW double counting = 5757.66654170 -5696.22497979
entropy T*S EENTRO = 0.02092708
eigenvalues EBANDS = -561.69190816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40604910 eV
energy without entropy = -90.42697619 energy(sigma->0) = -90.41302480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2130701E-02 (-0.3436389E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0437610 magnetization
Broyden mixing:
rms(total) = 0.26480E-02 rms(broyden)= 0.26470E-02
rms(prec ) = 0.50369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
5.6433 2.6941 2.2675 1.6926 1.0673 1.0673 0.9270 1.0254 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.79145430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44048658
PAW double counting = 5753.98824318 -5692.54724360
entropy T*S EENTRO = 0.02091914
eigenvalues EBANDS = -561.35404935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40817981 eV
energy without entropy = -90.42909894 energy(sigma->0) = -90.41515285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1770955E-02 (-0.3315277E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0445603 magnetization
Broyden mixing:
rms(total) = 0.24623E-02 rms(broyden)= 0.24609E-02
rms(prec ) = 0.36604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
5.8454 2.8575 2.4915 1.0895 1.0895 1.4551 1.4551 1.1739 1.1739 0.9338
0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.80438717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43058652
PAW double counting = 5751.98501395 -5690.54299272
entropy T*S EENTRO = 0.02095469
eigenvalues EBANDS = -561.33404458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40995076 eV
energy without entropy = -90.43090545 energy(sigma->0) = -90.41693566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.7212303E-03 (-0.1090995E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0441065 magnetization
Broyden mixing:
rms(total) = 0.11151E-02 rms(broyden)= 0.11142E-02
rms(prec ) = 0.17292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
6.2411 2.9767 2.3922 1.8472 1.8472 1.0874 1.0874 1.1604 1.1604 1.0964
0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.87581552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43231941
PAW double counting = 5754.24999272 -5692.80909026
entropy T*S EENTRO = 0.02084395
eigenvalues EBANDS = -561.26384085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41067199 eV
energy without entropy = -90.43151594 energy(sigma->0) = -90.41761997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4012219E-03 (-0.8179963E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0441757 magnetization
Broyden mixing:
rms(total) = 0.11447E-02 rms(broyden)= 0.11441E-02
rms(prec ) = 0.14791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
7.0379 3.7526 2.6052 2.0961 1.1080 1.1080 1.3143 0.9334 0.9804 1.1131
1.1131 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.81400113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42789822
PAW double counting = 5753.70168146 -5692.26039226
entropy T*S EENTRO = 0.02077032
eigenvalues EBANDS = -561.32194838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41107321 eV
energy without entropy = -90.43184353 energy(sigma->0) = -90.41799665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5671808E-04 (-0.5995061E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0441916 magnetization
Broyden mixing:
rms(total) = 0.64472E-03 rms(broyden)= 0.64469E-03
rms(prec ) = 0.87313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9742
7.2330 4.0256 2.5619 2.2312 1.4182 1.4182 1.4802 1.0920 1.0920 1.1308
1.1308 0.9969 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.81665565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42791216
PAW double counting = 5753.92344440 -5692.48232915
entropy T*S EENTRO = 0.02080311
eigenvalues EBANDS = -561.31922338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41112993 eV
energy without entropy = -90.43193304 energy(sigma->0) = -90.41806430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.8232387E-04 (-0.3496982E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0443250 magnetization
Broyden mixing:
rms(total) = 0.77489E-03 rms(broyden)= 0.77400E-03
rms(prec ) = 0.99941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9436
7.5543 4.2249 2.5546 2.5546 1.6369 1.1633 1.1633 1.0596 1.0596 1.1595
1.1595 1.1859 0.9471 0.8656 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.79606249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42681756
PAW double counting = 5753.55117081 -5692.10985583
entropy T*S EENTRO = 0.02085044
eigenvalues EBANDS = -561.33905132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41121225 eV
energy without entropy = -90.43206270 energy(sigma->0) = -90.41816240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2829826E-04 (-0.3866080E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0442960 magnetization
Broyden mixing:
rms(total) = 0.49179E-03 rms(broyden)= 0.49177E-03
rms(prec ) = 0.63038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.7617 4.5797 2.7720 2.4340 2.0073 1.5238 1.0612 1.0612 1.0683 1.0683
1.1689 1.1689 0.9855 0.9855 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.79659513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42711577
PAW double counting = 5753.76389214 -5692.32270232
entropy T*S EENTRO = 0.02081867
eigenvalues EBANDS = -561.33868827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41124055 eV
energy without entropy = -90.43205923 energy(sigma->0) = -90.41818011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1569260E-04 (-0.6670144E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0442419 magnetization
Broyden mixing:
rms(total) = 0.81504E-04 rms(broyden)= 0.80193E-04
rms(prec ) = 0.12396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
7.7603 4.8752 2.9324 2.5023 1.9597 1.0634 1.0634 1.0731 1.0731 1.4112
1.2491 1.2491 1.1158 1.1158 0.9190 0.9190 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.79887834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42737088
PAW double counting = 5753.94014583 -5692.49898658
entropy T*S EENTRO = 0.02079248
eigenvalues EBANDS = -561.33661908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41125624 eV
energy without entropy = -90.43204873 energy(sigma->0) = -90.41818707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5086083E-05 (-0.1479090E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0442419 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.19976737
-Hartree energ DENC = -2834.79804213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42732291
PAW double counting = 5753.92972079 -5692.48852716
entropy T*S EENTRO = 0.02078845
eigenvalues EBANDS = -561.33744275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41126133 eV
energy without entropy = -90.43204978 energy(sigma->0) = -90.41819082
--------------------------------------------------------------------------------------------------------
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 -79.6789 2 -79.6119 3 -79.5832 4 -79.6877 5 -93.0752
6 -93.0527 7 -92.9713 8 -92.6660 9 -39.6130 10 -39.5932
11 -39.5993 12 -39.6080 13 -39.6094 14 -39.6022 15 -39.6915
16 -39.5873 17 -39.6124 18 -44.0500
E-fermi : -5.7608 XC(G=0): -2.6671 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -23.9947 2.00000
3 -23.6249 2.00000
4 -23.3076 2.00000
5 -14.0878 2.00000
6 -13.3292 2.00000
7 -12.5445 2.00000
8 -11.5528 2.00000
9 -10.4613 2.00000
10 -9.8678 2.00000
11 -9.4347 2.00000
12 -9.1637 2.00000
13 -8.9939 2.00000
14 -8.7527 2.00000
15 -8.2532 2.00000
16 -8.0735 2.00000
17 -7.8497 2.00000
18 -7.5903 2.00000
19 -7.2375 2.00000
20 -6.8179 2.00000
21 -6.6934 2.00000
22 -6.4122 2.00004
23 -6.3674 2.00016
24 -6.1015 2.03677
25 -5.9128 1.95835
26 -0.1053 0.00000
27 0.1925 0.00000
28 0.6089 0.00000
29 0.6588 0.00000
30 0.7018 0.00000
31 1.1240 0.00000
32 1.4769 0.00000
33 1.5489 0.00000
34 1.6587 0.00000
35 1.6703 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2303 2.00000
2 -23.9953 2.00000
3 -23.6254 2.00000
4 -23.3081 2.00000
5 -14.0881 2.00000
6 -13.3296 2.00000
7 -12.5450 2.00000
8 -11.5534 2.00000
9 -10.4602 2.00000
10 -9.8690 2.00000
11 -9.4365 2.00000
12 -9.1633 2.00000
13 -8.9934 2.00000
14 -8.7536 2.00000
15 -8.2539 2.00000
16 -8.0737 2.00000
17 -7.8505 2.00000
18 -7.5903 2.00000
19 -7.2391 2.00000
20 -6.8195 2.00000
21 -6.6939 2.00000
22 -6.4140 2.00004
23 -6.3688 2.00015
24 -6.0963 2.03905
25 -5.9191 1.97564
26 0.0242 0.00000
27 0.2730 0.00000
28 0.5220 0.00000
29 0.6216 0.00000
30 0.7428 0.00000
31 0.9681 0.00000
32 1.2503 0.00000
33 1.4708 0.00000
34 1.6864 0.00000
35 1.7668 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2304 2.00000
2 -23.9953 2.00000
3 -23.6254 2.00000
4 -23.3080 2.00000
5 -14.0877 2.00000
6 -13.3295 2.00000
7 -12.5458 2.00000
8 -11.5533 2.00000
9 -10.4589 2.00000
10 -9.8693 2.00000
11 -9.4378 2.00000
12 -9.1646 2.00000
13 -8.9927 2.00000
14 -8.7501 2.00000
15 -8.2540 2.00000
16 -8.0780 2.00000
17 -7.8517 2.00000
18 -7.5930 2.00000
19 -7.2371 2.00000
20 -6.8208 2.00000
21 -6.6921 2.00000
22 -6.4132 2.00004
23 -6.3638 2.00017
24 -6.1039 2.03574
25 -5.9101 1.95012
26 -0.0762 0.00000
27 0.2663 0.00000
28 0.5267 0.00000
29 0.6544 0.00000
30 0.9148 0.00000
31 1.0423 0.00000
32 1.1175 0.00000
33 1.5740 0.00000
34 1.6237 0.00000
35 1.6798 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2304 2.00000
2 -23.9953 2.00000
3 -23.6254 2.00000
4 -23.3080 2.00000
5 -14.0881 2.00000
6 -13.3294 2.00000
7 -12.5452 2.00000
8 -11.5533 2.00000
9 -10.4613 2.00000
10 -9.8682 2.00000
11 -9.4354 2.00000
12 -9.1652 2.00000
13 -8.9926 2.00000
14 -8.7544 2.00000
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17 -7.8499 2.00000
18 -7.5920 2.00000
19 -7.2398 2.00000
20 -6.8174 2.00000
21 -6.6928 2.00000
22 -6.4130 2.00004
23 -6.3684 2.00015
24 -6.1028 2.03624
25 -5.9135 1.96022
26 -0.0760 0.00000
27 0.2199 0.00000
28 0.5409 0.00000
29 0.6784 0.00000
30 0.8008 0.00000
31 1.0890 0.00000
32 1.2937 0.00000
33 1.5010 0.00000
34 1.5262 0.00000
35 1.7557 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2304 2.00000
2 -23.9952 2.00000
3 -23.6253 2.00000
4 -23.3081 2.00000
5 -14.0878 2.00000
6 -13.3294 2.00000
7 -12.5458 2.00000
8 -11.5536 2.00000
9 -10.4575 2.00000
10 -9.8700 2.00000
11 -9.4392 2.00000
12 -9.1636 2.00000
13 -8.9917 2.00000
14 -8.7508 2.00000
15 -8.2542 2.00000
16 -8.0778 2.00000
17 -7.8520 2.00000
18 -7.5921 2.00000
19 -7.2380 2.00000
20 -6.8215 2.00000
21 -6.6917 2.00000
22 -6.4137 2.00004
23 -6.3650 2.00017
24 -6.0979 2.03837
25 -5.9155 1.96605
26 0.0429 0.00000
27 0.3140 0.00000
28 0.5251 0.00000
29 0.6734 0.00000
30 0.8158 0.00000
31 1.0159 0.00000
32 1.1883 0.00000
33 1.3395 0.00000
34 1.4409 0.00000
35 1.6991 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2304 2.00000
2 -23.9951 2.00000
3 -23.6254 2.00000
4 -23.3080 2.00000
5 -14.0878 2.00000
6 -13.3292 2.00000
7 -12.5460 2.00000
8 -11.5532 2.00000
9 -10.4585 2.00000
10 -9.8693 2.00000
11 -9.4381 2.00000
12 -9.1657 2.00000
13 -8.9907 2.00000
14 -8.7515 2.00000
15 -8.2521 2.00000
16 -8.0788 2.00000
17 -7.8511 2.00000
18 -7.5939 2.00000
19 -7.2388 2.00000
20 -6.8196 2.00000
21 -6.6910 2.00000
22 -6.4133 2.00004
23 -6.3643 2.00017
24 -6.1044 2.03554
25 -5.9098 1.94936
26 -0.0744 0.00000
27 0.2712 0.00000
28 0.6218 0.00000
29 0.6772 0.00000
30 0.8430 0.00000
31 1.0424 0.00000
32 1.2773 0.00000
33 1.3820 0.00000
34 1.5432 0.00000
35 1.6526 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2303 2.00000
2 -23.9952 2.00000
3 -23.6253 2.00000
4 -23.3081 2.00000
5 -14.0881 2.00000
6 -13.3293 2.00000
7 -12.5453 2.00000
8 -11.5533 2.00000
9 -10.4600 2.00000
10 -9.8688 2.00000
11 -9.4367 2.00000
12 -9.1642 2.00000
13 -8.9917 2.00000
14 -8.7549 2.00000
15 -8.2521 2.00000
16 -8.0746 2.00000
17 -7.8500 2.00000
18 -7.5911 2.00000
19 -7.2407 2.00000
20 -6.8183 2.00000
21 -6.6927 2.00000
22 -6.4141 2.00004
23 -6.3695 2.00015
24 -6.0967 2.03892
25 -5.9191 1.97560
26 0.0205 0.00000
27 0.2763 0.00000
28 0.5927 0.00000
29 0.6548 0.00000
30 0.8043 0.00000
31 1.0495 0.00000
32 1.2330 0.00000
33 1.3682 0.00000
34 1.4863 0.00000
35 1.7144 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2299 2.00000
2 -23.9949 2.00000
3 -23.6250 2.00000
4 -23.3076 2.00000
5 -14.0877 2.00000
6 -13.3290 2.00000
7 -12.5458 2.00000
8 -11.5530 2.00000
9 -10.4569 2.00000
10 -9.8697 2.00000
11 -9.4391 2.00000
12 -9.1644 2.00000
13 -8.9896 2.00000
14 -8.7515 2.00000
15 -8.2518 2.00000
16 -8.0781 2.00000
17 -7.8511 2.00000
18 -7.5925 2.00000
19 -7.2391 2.00000
20 -6.8198 2.00000
21 -6.6901 2.00000
22 -6.4135 2.00004
23 -6.3650 2.00017
24 -6.0978 2.03843
25 -5.9148 1.96400
26 0.0332 0.00000
27 0.3059 0.00000
28 0.5575 0.00000
29 0.7180 0.00000
30 0.9088 0.00000
31 1.0927 0.00000
32 1.2066 0.00000
33 1.3435 0.00000
34 1.3958 0.00000
35 1.6826 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
13.681 -16.763 -0.029 -0.015 0.004 0.036 0.019 -0.005
-16.763 20.569 0.036 0.019 -0.005 -0.046 -0.024 0.006
-0.029 0.036 -10.245 0.027 -0.050 12.654 -0.036 0.066
-0.015 0.019 0.027 -10.256 0.068 -0.036 12.670 -0.091
0.004 -0.005 -0.050 0.068 -10.331 0.066 -0.091 12.769
0.036 -0.046 12.654 -0.036 0.066 -15.549 0.048 -0.089
0.019 -0.024 -0.036 12.670 -0.091 0.048 -15.569 0.122
-0.005 0.006 0.066 -0.091 12.769 -0.089 0.122 -15.704
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.099 0.051 -0.014 0.040 0.020 -0.005
0.584 0.140 0.092 0.048 -0.012 0.017 0.009 -0.002
0.099 0.092 2.281 -0.053 0.100 0.284 -0.036 0.068
0.051 0.048 -0.053 2.311 -0.139 -0.036 0.300 -0.093
-0.014 -0.012 0.100 -0.139 2.456 0.067 -0.093 0.401
0.040 0.017 0.284 -0.036 0.067 0.040 -0.010 0.019
0.020 0.009 -0.036 0.300 -0.093 -0.010 0.045 -0.026
-0.005 -0.002 0.068 -0.093 0.401 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.79007 894.23074 57.75701 46.79191 -143.04622 -601.68653
Hartree 673.74011 1350.87869 810.18271 22.37269 -70.07813 -450.78651
E(xc) -204.30507 -203.66923 -204.30765 0.05476 -0.23005 -0.21180
Local -1169.03640 -2805.32453 -1449.46048 -68.86451 201.21817 1049.10349
n-local 15.77378 16.57269 17.12236 -0.31474 -0.30779 0.56946
augment 7.64307 6.89339 7.26108 0.11077 0.62559 -0.20753
Kinetic 754.63990 730.20078 751.05058 -0.16376 11.65097 3.15274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8016328 -2.6844178 -2.8613325 -0.0128739 -0.1674656 -0.0666844
in kB -4.4887125 -4.3009133 -4.5843620 -0.0206263 -0.2683095 -0.1068402
external PRESSURE = -4.4579959 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.154E+03 0.543E+02 0.389E+02 -.166E+03 -.604E+02 -.151E+01 0.117E+02 0.602E+01 -.358E-04 -.257E-03 -.139E-03
-.148E+02 -.416E+02 0.128E+03 -.111E+01 0.381E+02 -.139E+03 0.159E+02 0.338E+01 0.106E+02 -.389E-03 0.147E-03 -.256E-03
0.474E+02 0.831E+02 -.156E+03 -.414E+02 -.907E+02 0.173E+03 -.598E+01 0.754E+01 -.163E+02 -.556E-03 0.467E-03 0.211E-03
-.112E+02 -.169E+03 -.150E+02 0.472E+02 0.178E+03 0.238E+02 -.360E+02 -.930E+01 -.884E+01 -.331E-03 0.474E-03 0.362E-03
0.964E+02 0.145E+03 0.498E+01 -.989E+02 -.148E+03 -.541E+01 0.238E+01 0.256E+01 0.486E+00 0.724E-04 -.187E-03 -.259E-03
-.155E+03 0.651E+02 0.319E+02 0.159E+03 -.659E+02 -.320E+02 -.409E+01 0.740E+00 0.141E+00 -.247E-03 0.386E-04 -.173E-04
0.971E+02 -.507E+02 -.136E+03 -.992E+02 0.525E+02 0.138E+03 0.204E+01 -.194E+01 -.182E+01 -.412E-03 0.587E-03 0.300E-03
-.500E+02 -.142E+03 0.454E+02 0.509E+02 0.145E+03 -.456E+02 -.785E+00 -.332E+01 0.820E-01 -.194E-03 -.408E-04 -.158E-04
0.364E+01 0.456E+02 -.206E+02 -.329E+01 -.484E+02 0.221E+02 -.340E+00 0.283E+01 -.146E+01 -.466E-04 -.124E-03 0.224E-04
0.439E+02 0.157E+02 0.274E+02 -.463E+02 -.157E+02 -.293E+02 0.247E+01 -.369E-01 0.192E+01 -.667E-04 0.679E-05 -.131E-04
-.296E+02 0.288E+02 0.353E+02 0.309E+02 -.306E+02 -.378E+02 -.126E+01 0.176E+01 0.238E+01 0.138E-04 -.322E-04 -.195E-04
-.447E+02 0.133E+01 -.271E+02 0.468E+02 -.805E+00 0.294E+02 -.211E+01 -.519E+00 -.228E+01 0.636E-04 0.217E-04 0.524E-04
0.495E+02 -.725E+01 -.130E+02 -.526E+02 0.737E+01 0.131E+02 0.311E+01 -.149E+00 0.476E-03 -.279E-04 0.641E-04 0.416E-04
-.699E+01 -.144E+02 -.472E+02 0.828E+01 0.151E+02 0.500E+02 -.129E+01 -.703E+00 -.288E+01 -.589E-04 0.788E-04 0.381E-04
0.242E+02 -.301E+02 0.202E+02 -.269E+02 0.316E+02 -.210E+02 0.266E+01 -.144E+01 0.771E+00 -.604E-04 0.268E-04 0.432E-05
-.291E+02 -.186E+02 0.301E+02 0.312E+02 0.192E+02 -.323E+02 -.208E+01 -.562E+00 0.222E+01 0.315E-05 0.204E-04 -.580E-04
-.239E+02 -.279E+02 -.240E+02 0.249E+02 0.290E+02 0.268E+02 -.103E+01 -.110E+01 -.274E+01 -.384E-04 0.354E-04 0.391E-04
0.638E+02 -.472E+02 0.666E+02 -.686E+02 0.499E+02 -.728E+02 0.489E+01 -.275E+01 0.616E+01 -.877E-04 0.596E-04 0.898E-05
-----------------------------------------------------------------------------------------------
0.230E+02 -.873E+01 0.551E+01 -.142E-13 -.711E-13 0.142E-12 -.230E+02 0.871E+01 -.549E+01 -.240E-02 0.139E-02 0.302E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57610 2.65276 4.91166 0.054542 0.005882 -0.030232
5.32298 4.94207 3.69966 -0.003589 -0.081366 -0.016791
3.05940 3.50933 6.99392 -0.006951 -0.008716 -0.044328
3.18419 6.14105 6.27401 0.057812 0.111268 -0.056446
3.24347 2.37627 5.81832 -0.076663 0.040723 0.057590
5.83095 3.50652 4.30236 -0.007693 -0.038794 0.048042
2.58547 5.04367 7.35593 -0.038977 -0.116978 0.066594
5.62141 6.56117 3.62741 0.026967 0.055543 -0.035765
3.39926 1.06045 6.49232 0.002906 0.019798 -0.023094
2.06334 2.39852 4.90516 0.001123 -0.005326 0.023961
6.41340 2.69795 3.20538 0.016142 -0.029426 -0.077433
6.82970 3.75645 5.37714 0.030582 0.009569 0.069251
1.09495 5.11636 7.34665 -0.006824 -0.027374 0.023396
3.17604 5.36702 8.67669 -0.003997 0.010980 -0.001246
4.35008 7.24157 3.26932 -0.093390 0.054106 -0.003417
6.63007 6.83082 2.56004 0.012781 0.010620 -0.001045
6.12629 7.08206 4.92861 0.028186 -0.011276 0.028238
2.59376 6.44115 5.56599 0.007041 0.000765 -0.027275
-----------------------------------------------------------------------------------
total drift: 0.006822 -0.026486 0.021066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4112613310 eV
energy without entropy= -90.4320497838 energy(sigma->0) = -90.41819082
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.222
2 1.235 2.974 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.245 2.947 0.011 4.202
5 0.670 0.957 0.310 1.936
6 0.670 0.962 0.313 1.945
7 0.675 0.963 0.300 1.937
8 0.688 0.981 0.204 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
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): 161.465
User time (sec): 160.541
System time (sec): 0.924
Elapsed time (sec): 161.661
Maximum memory used (kb): 896092.
Average memory used (kb): N/A
Minor page faults: 181769
Major page faults: 0
Voluntary context switches: 3148