./iterations/neb0_image02_iter300_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 10:30:05
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 0.453 0.268 0.481- 6 1.63 5 1.64
2 0.543 0.493 0.365- 6 1.64 8 1.65
3 0.311 0.360 0.692- 5 1.64 7 1.65
4 0.252 0.613 0.612- 18 0.98 7 1.65
5 0.325 0.242 0.579- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.586 0.347 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.241 0.503 0.734- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.565 0.656 0.358- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.347 0.114 0.650- 5 1.48
10 0.203 0.238 0.495- 5 1.48
11 0.646 0.266 0.319- 6 1.48
12 0.681 0.369 0.541- 6 1.49
13 0.096 0.483 0.757- 7 1.48
14 0.311 0.550 0.856- 7 1.48
15 0.436 0.720 0.319- 8 1.49
16 0.670 0.691 0.257- 8 1.50
17 0.605 0.707 0.493- 8 1.50
18 0.340 0.650 0.595- 4 0.98
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)
0.453313250 0.268118770 0.480572550
0.543373710 0.492952360 0.365345320
0.311225040 0.360084430 0.692128150
0.251533210 0.613460230 0.612216890
0.324993010 0.242406810 0.578980220
0.585880760 0.347438140 0.427719230
0.240746870 0.502763060 0.734152940
0.564542830 0.656026920 0.357902640
0.347146410 0.114392890 0.650074690
0.203044130 0.238275490 0.494843200
0.645965190 0.266167130 0.319319310
0.680844950 0.368873560 0.540531220
0.095738620 0.483323380 0.756904010
0.311120940 0.550346020 0.855881780
0.435541040 0.720138500 0.319029590
0.669805600 0.690597820 0.257453600
0.605071340 0.706927080 0.493159050
0.340199630 0.650225720 0.594843150
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)
0.45331325 0.26811877 0.48057255
0.54337371 0.49295236 0.36534532
0.31122504 0.36008443 0.69212815
0.25153321 0.61346023 0.61221689
0.32499301 0.24240681 0.57898022
0.58588076 0.34743814 0.42771923
0.24074687 0.50276306 0.73415294
0.56454283 0.65602692 0.35790264
0.34714641 0.11439289 0.65007469
0.20304413 0.23827549 0.49484320
0.64596519 0.26616713 0.31931931
0.68084495 0.36887356 0.54053122
0.09573862 0.48332338 0.75690401
0.31112094 0.55034602 0.85588178
0.43554104 0.72013850 0.31902959
0.66980560 0.69059782 0.25745360
0.60507134 0.70692708 0.49315905
0.34019963 0.65022572 0.59484315
position of ions in cartesian coordinates (Angst):
4.53313250 2.68118770 4.80572550
5.43373710 4.92952360 3.65345320
3.11225040 3.60084430 6.92128150
2.51533210 6.13460230 6.12216890
3.24993010 2.42406810 5.78980220
5.85880760 3.47438140 4.27719230
2.40746870 5.02763060 7.34152940
5.64542830 6.56026920 3.57902640
3.47146410 1.14392890 6.50074690
2.03044130 2.38275490 4.94843200
6.45965190 2.66167130 3.19319310
6.80844950 3.68873560 5.40531220
0.95738620 4.83323380 7.56904010
3.11120940 5.50346020 8.55881780
4.35541040 7.20138500 3.19029590
6.69805600 6.90597820 2.57453600
6.05071340 7.06927080 4.93159050
3.40199630 6.50225720 5.94843150
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658933E+03 (-0.1430134E+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 = 827.43647498
-Hartree energ DENC = -2621.30509747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83338799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01457605
eigenvalues EBANDS = -272.78170854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.89329891 eV
energy without entropy = 365.90787495 energy(sigma->0) = 365.89815759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647839E+03 (-0.3529274E+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 = 827.43647498
-Hartree energ DENC = -2621.30509747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83338799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145029
eigenvalues EBANDS = -637.58168170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.10935208 eV
energy without entropy = 1.10790179 energy(sigma->0) = 1.10886865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9685375E+02 (-0.9652504E+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 = 827.43647498
-Hartree energ DENC = -2621.30509747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83338799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02418200
eigenvalues EBANDS = -734.45816244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74439694 eV
energy without entropy = -95.76857895 energy(sigma->0) = -95.75245761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4543787E+01 (-0.4532529E+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 = 827.43647498
-Hartree energ DENC = -2621.30509747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83338799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03005992
eigenvalues EBANDS = -739.00782698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28818356 eV
energy without entropy = -100.31824348 energy(sigma->0) = -100.29820354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8938461E-01 (-0.8934741E-01)
number of electron 50.0000055 magnetization
augmentation part 2.6727508 magnetization
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22295E+01
rms(prec ) = 0.27415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2621.30509747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83338799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02971110
eigenvalues EBANDS = -739.09686277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37756817 eV
energy without entropy = -100.40727928 energy(sigma->0) = -100.38747187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8693892E+01 (-0.3089606E+01)
number of electron 50.0000046 magnetization
augmentation part 2.1111873 magnetization
Broyden mixing:
rms(total) = 0.11747E+01 rms(broyden)= 0.11743E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2724.62974584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62919461
PAW double counting = 3116.81386668 -3055.23495433
entropy T*S EENTRO = 0.02850857
eigenvalues EBANDS = -632.36217161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68367574 eV
energy without entropy = -91.71218431 energy(sigma->0) = -91.69317860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8330487E+00 (-0.1811719E+00)
number of electron 50.0000045 magnetization
augmentation part 2.0230655 magnetization
Broyden mixing:
rms(total) = 0.48474E+00 rms(broyden)= 0.48467E+00
rms(prec ) = 0.59006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1395 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2751.15350617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75217341
PAW double counting = 4766.17951530 -4704.71653721
entropy T*S EENTRO = 0.02567609
eigenvalues EBANDS = -607.00957465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85062706 eV
energy without entropy = -90.87630314 energy(sigma->0) = -90.85918575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3795162E+00 (-0.5526848E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0454274 magnetization
Broyden mixing:
rms(total) = 0.16866E+00 rms(broyden)= 0.16865E+00
rms(prec ) = 0.22768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1978 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2766.02896083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99621217
PAW double counting = 5487.40478554 -5425.94390853
entropy T*S EENTRO = 0.02301974
eigenvalues EBANDS = -592.99388511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47111083 eV
energy without entropy = -90.49413057 energy(sigma->0) = -90.47878408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8197092E-01 (-0.1326103E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0494970 magnetization
Broyden mixing:
rms(total) = 0.42545E-01 rms(broyden)= 0.42522E-01
rms(prec ) = 0.82898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.4026 1.1126 1.1126 1.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2781.69252376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02124516
PAW double counting = 5796.32729117 -5734.92011189
entropy T*S EENTRO = 0.02205120
eigenvalues EBANDS = -578.21871796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38913990 eV
energy without entropy = -90.41119110 energy(sigma->0) = -90.39649030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3650324E-02 (-0.4807705E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0387456 magnetization
Broyden mixing:
rms(total) = 0.32880E-01 rms(broyden)= 0.32865E-01
rms(prec ) = 0.54202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.2299 2.2299 0.9308 1.1376 1.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2790.17030676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39204953
PAW double counting = 5837.45411505 -5776.06282790
entropy T*S EENTRO = 0.02115197
eigenvalues EBANDS = -570.09129765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38548958 eV
energy without entropy = -90.40664155 energy(sigma->0) = -90.39254024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4203378E-02 (-0.9449577E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0431939 magnetization
Broyden mixing:
rms(total) = 0.11177E-01 rms(broyden)= 0.11172E-01
rms(prec ) = 0.30152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
2.6413 2.0820 1.0339 1.1159 1.1820 1.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2790.53391272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30735460
PAW double counting = 5777.91963248 -5716.49124342
entropy T*S EENTRO = 0.02088492
eigenvalues EBANDS = -569.68403499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38969296 eV
energy without entropy = -90.41057788 energy(sigma->0) = -90.39665460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2684108E-02 (-0.5496574E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0452711 magnetization
Broyden mixing:
rms(total) = 0.12691E-01 rms(broyden)= 0.12685E-01
rms(prec ) = 0.23045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.6399 2.6399 1.1598 1.1598 0.9701 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2793.13213195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39747930
PAW double counting = 5784.73531077 -5723.30024582
entropy T*S EENTRO = 0.02042898
eigenvalues EBANDS = -567.18484453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39237707 eV
energy without entropy = -90.41280605 energy(sigma->0) = -90.39918673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2682751E-02 (-0.1725401E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0434477 magnetization
Broyden mixing:
rms(total) = 0.81107E-02 rms(broyden)= 0.81086E-02
rms(prec ) = 0.14748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
3.2613 2.5076 2.0966 0.9427 1.0888 1.0888 1.0647 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2794.18737447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39731764
PAW double counting = 5769.96273032 -5708.52406686
entropy T*S EENTRO = 0.02020235
eigenvalues EBANDS = -566.13549497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39505982 eV
energy without entropy = -90.41526217 energy(sigma->0) = -90.40179393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3110534E-02 (-0.1367591E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0421247 magnetization
Broyden mixing:
rms(total) = 0.73383E-02 rms(broyden)= 0.73359E-02
rms(prec ) = 0.10384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
4.2346 2.4230 2.4230 1.1860 1.1860 1.0568 0.9061 0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2795.67910264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44057184
PAW double counting = 5781.97718430 -5720.53811965
entropy T*S EENTRO = 0.01994419
eigenvalues EBANDS = -564.69027457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39817035 eV
energy without entropy = -90.41811454 energy(sigma->0) = -90.40481841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1455186E-02 (-0.2755850E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0418030 magnetization
Broyden mixing:
rms(total) = 0.45099E-02 rms(broyden)= 0.45093E-02
rms(prec ) = 0.66703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7406
4.9147 2.5719 2.4330 1.0741 1.0741 1.2654 1.1221 1.1221 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.09233803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44771021
PAW double counting = 5779.52041984 -5718.08260743
entropy T*S EENTRO = 0.01983949
eigenvalues EBANDS = -564.28427579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39962554 eV
energy without entropy = -90.41946502 energy(sigma->0) = -90.40623870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1369439E-02 (-0.7920131E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0435872 magnetization
Broyden mixing:
rms(total) = 0.35176E-02 rms(broyden)= 0.35131E-02
rms(prec ) = 0.48749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
5.7944 2.7687 2.5907 1.7008 1.0572 1.0572 1.1234 1.1234 1.0018 1.0018
0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2795.99207392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43250652
PAW double counting = 5774.66694817 -5713.22612453
entropy T*S EENTRO = 0.01987967
eigenvalues EBANDS = -564.37375707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40099498 eV
energy without entropy = -90.42087465 energy(sigma->0) = -90.40762153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5956802E-03 (-0.1064441E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0434183 magnetization
Broyden mixing:
rms(total) = 0.27357E-02 rms(broyden)= 0.27355E-02
rms(prec ) = 0.34452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
6.0411 2.8050 2.3445 1.8938 1.0463 1.0463 1.1392 1.1392 0.9764 0.9764
0.9122 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.05841650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43240340
PAW double counting = 5775.85111485 -5714.41147960
entropy T*S EENTRO = 0.01989743
eigenvalues EBANDS = -564.30673642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40159066 eV
energy without entropy = -90.42148809 energy(sigma->0) = -90.40822313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1771103E-03 (-0.3389845E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0433749 magnetization
Broyden mixing:
rms(total) = 0.16438E-02 rms(broyden)= 0.16435E-02
rms(prec ) = 0.22147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
6.9706 3.5357 2.5359 2.1904 1.1151 1.1151 1.4396 1.1498 1.1498 1.0621
1.0621 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.01504599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42924207
PAW double counting = 5776.08591054 -5714.64579622
entropy T*S EENTRO = 0.01986039
eigenvalues EBANDS = -564.34756474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40176777 eV
energy without entropy = -90.42162815 energy(sigma->0) = -90.40838790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3044161E-03 (-0.8002689E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0429154 magnetization
Broyden mixing:
rms(total) = 0.70102E-03 rms(broyden)= 0.69957E-03
rms(prec ) = 0.91667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8700
6.9907 3.8015 2.5659 2.2503 1.0838 1.0838 1.4498 1.0554 1.0554 1.1268
1.1268 0.9410 0.8928 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.05333824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43112754
PAW double counting = 5779.47835988 -5718.03896999
entropy T*S EENTRO = 0.01981825
eigenvalues EBANDS = -564.31069580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40207218 eV
energy without entropy = -90.42189044 energy(sigma->0) = -90.40867827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2749020E-04 (-0.9213260E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0428861 magnetization
Broyden mixing:
rms(total) = 0.64278E-03 rms(broyden)= 0.64258E-03
rms(prec ) = 0.81115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
7.2582 3.9257 2.5613 2.2805 1.6309 1.1958 1.1958 1.1131 1.1131 1.1728
1.1728 0.9606 0.8771 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.04781818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43068976
PAW double counting = 5778.99539795 -5717.55599427
entropy T*S EENTRO = 0.01983927
eigenvalues EBANDS = -564.31584038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40209967 eV
energy without entropy = -90.42193895 energy(sigma->0) = -90.40871276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4163643E-04 (-0.1273856E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0429179 magnetization
Broyden mixing:
rms(total) = 0.60710E-03 rms(broyden)= 0.60681E-03
rms(prec ) = 0.77718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
7.6067 4.1379 2.6356 2.6356 1.9016 1.1131 1.1131 1.0878 1.0878 1.4036
1.1642 1.1642 0.8815 0.8815 0.9343 0.8320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.04803774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43096894
PAW double counting = 5778.16724478 -5716.72786151
entropy T*S EENTRO = 0.01986745
eigenvalues EBANDS = -564.31594941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40214131 eV
energy without entropy = -90.42200876 energy(sigma->0) = -90.40876379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2163658E-04 (-0.4463705E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0428856 magnetization
Broyden mixing:
rms(total) = 0.37256E-03 rms(broyden)= 0.37249E-03
rms(prec ) = 0.47363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
7.7069 4.3669 2.6329 2.6329 2.0385 1.6742 1.0767 1.0767 1.0917 1.0917
1.1055 1.1055 0.9675 0.9675 0.8820 0.8820 0.7046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.04132707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43082679
PAW double counting = 5777.73157103 -5716.29210186
entropy T*S EENTRO = 0.01984938
eigenvalues EBANDS = -564.32260739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40216295 eV
energy without entropy = -90.42201233 energy(sigma->0) = -90.40877941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2864742E-05 (-0.4740142E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0428856 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.43647498
-Hartree energ DENC = -2796.03539336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43049690
PAW double counting = 5777.60077132 -5716.16115273
entropy T*S EENTRO = 0.01983898
eigenvalues EBANDS = -564.32835310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40216581 eV
energy without entropy = -90.42200479 energy(sigma->0) = -90.40877881
--------------------------------------------------------------------------------------------------------
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 -79.7286 2 -79.7315 3 -79.6385 4 -79.6379 5 -93.0823
6 -93.1297 7 -92.9380 8 -92.8809 9 -39.6517 10 -39.6547
11 -39.6525 12 -39.6801 13 -39.6354 14 -39.5960 15 -39.8164
16 -39.8116 17 -39.8317 18 -43.9270
E-fermi : -5.8215 XC(G=0): -2.6766 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2365 2.00000
2 -24.0385 2.00000
3 -23.6846 2.00000
4 -23.3642 2.00000
5 -14.1619 2.00000
6 -13.3848 2.00000
7 -12.6124 2.00000
8 -11.6262 2.00000
9 -10.5699 2.00000
10 -9.7354 2.00000
11 -9.4887 2.00000
12 -9.2966 2.00000
13 -9.0225 2.00000
14 -8.6820 2.00000
15 -8.4628 2.00000
16 -8.2184 2.00000
17 -7.9936 2.00000
18 -7.7090 2.00000
19 -7.1711 2.00000
20 -6.8613 2.00000
21 -6.7735 2.00000
22 -6.5424 2.00000
23 -6.3590 2.00096
24 -6.1788 2.02989
25 -5.9762 1.96599
26 -0.1408 0.00000
27 0.0865 0.00000
28 0.5139 0.00000
29 0.6043 0.00000
30 0.7066 0.00000
31 1.0942 0.00000
32 1.3987 0.00000
33 1.4666 0.00000
34 1.5847 0.00000
35 1.7322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2370 2.00000
2 -24.0390 2.00000
3 -23.6851 2.00000
4 -23.3647 2.00000
5 -14.1622 2.00000
6 -13.3852 2.00000
7 -12.6129 2.00000
8 -11.6266 2.00000
9 -10.5696 2.00000
10 -9.7351 2.00000
11 -9.4914 2.00000
12 -9.2968 2.00000
13 -9.0221 2.00000
14 -8.6824 2.00000
15 -8.4628 2.00000
16 -8.2181 2.00000
17 -7.9947 2.00000
18 -7.7101 2.00000
19 -7.1736 2.00000
20 -6.8627 2.00000
21 -6.7737 2.00000
22 -6.5432 2.00000
23 -6.3617 2.00090
24 -6.1728 2.03231
25 -5.9822 1.98190
26 -0.1057 0.00000
27 0.1646 0.00000
28 0.5501 0.00000
29 0.6276 0.00000
30 0.7579 0.00000
31 0.8769 0.00000
32 1.2774 0.00000
33 1.4291 0.00000
34 1.5996 0.00000
35 1.7084 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2369 2.00000
2 -24.0390 2.00000
3 -23.6853 2.00000
4 -23.3646 2.00000
5 -14.1619 2.00000
6 -13.3851 2.00000
7 -12.6136 2.00000
8 -11.6268 2.00000
9 -10.5676 2.00000
10 -9.7378 2.00000
11 -9.4891 2.00000
12 -9.2978 2.00000
13 -9.0225 2.00000
14 -8.6811 2.00000
15 -8.4638 2.00000
16 -8.2206 2.00000
17 -7.9971 2.00000
18 -7.7078 2.00000
19 -7.1713 2.00000
20 -6.8636 2.00000
21 -6.7759 2.00000
22 -6.5450 2.00000
23 -6.3558 2.00104
24 -6.1803 2.02933
25 -5.9722 1.95463
26 -0.1306 0.00000
27 0.1884 0.00000
28 0.5074 0.00000
29 0.6077 0.00000
30 0.8499 0.00000
31 1.0007 0.00000
32 1.0367 0.00000
33 1.4111 0.00000
34 1.5493 0.00000
35 1.7068 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2370 2.00000
2 -24.0390 2.00000
3 -23.6851 2.00000
4 -23.3647 2.00000
5 -14.1622 2.00000
6 -13.3849 2.00000
7 -12.6130 2.00000
8 -11.6268 2.00000
9 -10.5699 2.00000
10 -9.7361 2.00000
11 -9.4893 2.00000
12 -9.2981 2.00000
13 -9.0216 2.00000
14 -8.6820 2.00000
15 -8.4635 2.00000
16 -8.2196 2.00000
17 -7.9947 2.00000
18 -7.7093 2.00000
19 -7.1726 2.00000
20 -6.8607 2.00000
21 -6.7742 2.00000
22 -6.5430 2.00000
23 -6.3604 2.00093
24 -6.1798 2.02951
25 -5.9768 1.96758
26 -0.1100 0.00000
27 0.1588 0.00000
28 0.5124 0.00000
29 0.5963 0.00000
30 0.7502 0.00000
31 1.0176 0.00000
32 1.1803 0.00000
33 1.4145 0.00000
34 1.5418 0.00000
35 1.6631 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2369 2.00000
2 -24.0391 2.00000
3 -23.6851 2.00000
4 -23.3646 2.00000
5 -14.1619 2.00000
6 -13.3850 2.00000
7 -12.6137 2.00000
8 -11.6266 2.00000
9 -10.5670 2.00000
10 -9.7370 2.00000
11 -9.4916 2.00000
12 -9.2976 2.00000
13 -9.0216 2.00000
14 -8.6810 2.00000
15 -8.4634 2.00000
16 -8.2198 2.00000
17 -7.9974 2.00000
18 -7.7082 2.00000
19 -7.1730 2.00000
20 -6.8643 2.00000
21 -6.7751 2.00000
22 -6.5447 2.00000
23 -6.3576 2.00099
24 -6.1736 2.03195
25 -5.9777 1.97030
26 -0.0926 0.00000
27 0.2271 0.00000
28 0.5439 0.00000
29 0.6822 0.00000
30 0.8236 0.00000
31 0.9704 0.00000
32 1.1675 0.00000
33 1.2941 0.00000
34 1.4816 0.00000
35 1.5593 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2369 2.00000
2 -24.0390 2.00000
3 -23.6852 2.00000
4 -23.3645 2.00000
5 -14.1620 2.00000
6 -13.3848 2.00000
7 -12.6138 2.00000
8 -11.6270 2.00000
9 -10.5671 2.00000
10 -9.7381 2.00000
11 -9.4891 2.00000
12 -9.2988 2.00000
13 -9.0211 2.00000
14 -8.6803 2.00000
15 -8.4641 2.00000
16 -8.2212 2.00000
17 -7.9977 2.00000
18 -7.7074 2.00000
19 -7.1719 2.00000
20 -6.8622 2.00000
21 -6.7756 2.00000
22 -6.5448 2.00000
23 -6.3564 2.00102
24 -6.1807 2.02917
25 -5.9721 1.95416
26 -0.1090 0.00000
27 0.2273 0.00000
28 0.5705 0.00000
29 0.6390 0.00000
30 0.8052 0.00000
31 0.9788 0.00000
32 1.1013 0.00000
33 1.2741 0.00000
34 1.4850 0.00000
35 1.6727 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2369 2.00000
2 -24.0390 2.00000
3 -23.6851 2.00000
4 -23.3647 2.00000
5 -14.1623 2.00000
6 -13.3849 2.00000
7 -12.6131 2.00000
8 -11.6266 2.00000
9 -10.5693 2.00000
10 -9.7353 2.00000
11 -9.4915 2.00000
12 -9.2978 2.00000
13 -9.0208 2.00000
14 -8.6817 2.00000
15 -8.4631 2.00000
16 -8.2189 2.00000
17 -7.9949 2.00000
18 -7.7095 2.00000
19 -7.1745 2.00000
20 -6.8613 2.00000
21 -6.7737 2.00000
22 -6.5430 2.00000
23 -6.3624 2.00088
24 -6.1727 2.03233
25 -5.9824 1.98245
26 -0.0837 0.00000
27 0.2081 0.00000
28 0.5928 0.00000
29 0.6472 0.00000
30 0.7815 0.00000
31 0.9982 0.00000
32 1.2184 0.00000
33 1.3053 0.00000
34 1.4302 0.00000
35 1.5996 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2364 2.00000
2 -24.0387 2.00000
3 -23.6847 2.00000
4 -23.3642 2.00000
5 -14.1619 2.00000
6 -13.3846 2.00000
7 -12.6136 2.00000
8 -11.6263 2.00000
9 -10.5664 2.00000
10 -9.7370 2.00000
11 -9.4913 2.00000
12 -9.2982 2.00000
13 -9.0199 2.00000
14 -8.6797 2.00000
15 -8.4633 2.00000
16 -8.2201 2.00000
17 -7.9976 2.00000
18 -7.7071 2.00000
19 -7.1733 2.00000
20 -6.8624 2.00000
21 -6.7746 2.00000
22 -6.5442 2.00000
23 -6.3579 2.00099
24 -6.1731 2.03216
25 -5.9771 1.96858
26 -0.0659 0.00000
27 0.2587 0.00000
28 0.5302 0.00000
29 0.6885 0.00000
30 0.9278 0.00000
31 1.0680 0.00000
32 1.1265 0.00000
33 1.3270 0.00000
34 1.3639 0.00000
35 1.5284 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
13.688 -16.772 -0.027 -0.022 -0.003 0.034 0.028 0.004
-16.772 20.581 0.034 0.028 0.004 -0.043 -0.036 -0.005
-0.027 0.034 -10.252 0.023 -0.048 12.664 -0.031 0.064
-0.022 0.028 0.023 -10.268 0.068 -0.031 12.686 -0.090
-0.003 0.004 -0.048 0.068 -10.344 0.064 -0.090 12.787
0.034 -0.043 12.664 -0.031 0.064 -15.563 0.041 -0.086
0.028 -0.036 -0.031 12.686 -0.090 0.041 -15.592 0.121
0.004 -0.005 0.064 -0.090 12.787 -0.086 0.121 -15.728
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.094 0.075 0.010 0.037 0.031 0.004
0.584 0.141 0.087 0.071 0.010 0.016 0.014 0.002
0.094 0.087 2.274 -0.047 0.097 0.279 -0.031 0.065
0.075 0.071 -0.047 2.315 -0.138 -0.031 0.302 -0.093
0.010 0.010 0.097 -0.138 2.460 0.065 -0.093 0.404
0.037 0.016 0.279 -0.031 0.065 0.039 -0.009 0.019
0.031 0.014 -0.031 0.302 -0.093 -0.009 0.046 -0.026
0.004 0.002 0.065 -0.093 0.404 0.019 -0.026 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 29.93807 824.13401 -26.63767 7.45611 -139.75405 -607.21687
Hartree 760.82742 1285.08402 750.12694 -22.09310 -78.64678 -425.64165
E(xc) -204.20502 -203.67901 -204.44925 0.13652 -0.15985 -0.36326
Local -1364.55422 -2669.21972 -1315.77986 24.23252 210.54813 1015.83161
n-local 17.06283 16.33314 16.66082 0.29662 -0.38298 -0.49679
augment 6.83766 6.89057 8.01161 -0.57333 0.40480 0.72591
Kinetic 743.67808 730.61028 761.80616 -9.49326 7.85428 17.17862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8821282 -2.3136571 -2.7281990 -0.0379291 -0.1364490 0.0175696
in kB -4.6176805 -3.7068889 -4.3710587 -0.0607691 -0.2186155 0.0281497
external PRESSURE = -4.2318760 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
-----------------------------------------------------------------------------------------------
-.233E+02 0.149E+03 0.661E+02 0.220E+02 -.160E+03 -.752E+02 0.124E+01 0.110E+02 0.912E+01 0.110E-03 0.590E-03 0.731E-03
-.269E+02 -.447E+02 0.121E+03 0.143E+02 0.408E+02 -.132E+03 0.126E+02 0.399E+01 0.111E+02 0.569E-03 0.270E-03 0.587E-03
0.136E+02 0.695E+02 -.153E+03 -.261E+01 -.738E+02 0.167E+03 -.109E+02 0.429E+01 -.143E+02 0.164E-03 -.414E-03 0.176E-03
0.111E+03 -.158E+03 0.462E+02 -.145E+03 0.165E+03 -.631E+02 0.345E+02 -.663E+01 0.168E+02 -.957E-03 0.685E-03 -.552E-04
0.914E+02 0.146E+03 -.122E+01 -.941E+02 -.149E+03 0.119E+01 0.270E+01 0.274E+01 0.458E-01 -.317E-03 0.119E-03 0.790E-03
-.154E+03 0.675E+02 0.241E+02 0.158E+03 -.687E+02 -.240E+02 -.379E+01 0.122E+01 -.207E+00 0.584E-03 -.538E-03 0.451E-03
0.847E+02 -.420E+02 -.144E+03 -.860E+02 0.437E+02 0.146E+03 0.134E+01 -.182E+01 -.209E+01 0.355E-04 0.468E-03 -.595E-03
-.428E+02 -.142E+03 0.427E+02 0.432E+02 0.145E+03 -.426E+02 -.284E+00 -.316E+01 -.576E-01 -.239E-04 0.992E-03 0.980E-04
0.125E+01 0.457E+02 -.225E+02 -.756E+00 -.486E+02 0.241E+02 -.479E+00 0.278E+01 -.155E+01 -.549E-04 -.279E-04 0.871E-04
0.441E+02 0.178E+02 0.255E+02 -.469E+02 -.179E+02 -.274E+02 0.263E+01 0.923E-01 0.183E+01 -.117E-04 0.733E-06 0.128E-03
-.297E+02 0.292E+02 0.343E+02 0.310E+02 -.311E+02 -.367E+02 -.130E+01 0.176E+01 0.236E+01 0.539E-05 -.646E-05 0.135E-04
-.425E+02 0.224E+01 -.290E+02 0.445E+02 -.180E+01 0.314E+02 -.201E+01 -.441E+00 -.238E+01 -.163E-04 0.138E-04 0.383E-04
0.476E+02 0.110E+01 -.200E+02 -.509E+02 -.152E+01 0.205E+02 0.316E+01 0.413E+00 -.502E+00 -.302E-04 0.372E-04 -.771E-05
-.106E+02 -.182E+02 -.449E+02 0.121E+02 0.192E+02 0.476E+02 -.150E+01 -.102E+01 -.262E+01 -.166E-05 0.598E-04 -.255E-05
0.244E+02 -.287E+02 0.199E+02 -.270E+02 0.300E+02 -.208E+02 0.270E+01 -.134E+01 0.829E+00 0.530E-04 -.237E-05 0.513E-04
-.289E+02 -.198E+02 0.282E+02 0.311E+02 0.205E+02 -.302E+02 -.218E+01 -.720E+00 0.209E+01 -.529E-04 0.307E-04 -.481E-05
-.202E+02 -.276E+02 -.257E+02 0.210E+02 0.286E+02 0.284E+02 -.853E+00 -.104E+01 -.271E+01 -.753E-04 -.667E-05 -.696E-05
-.697E+02 -.556E+02 0.134E+02 0.767E+02 0.588E+02 -.151E+02 -.729E+01 -.322E+01 0.163E+01 -.679E-03 -.189E-03 0.153E-03
-----------------------------------------------------------------------------------------------
-.304E+02 -.888E+01 -.194E+02 0.284E-13 0.284E-13 -.711E-13 0.303E+02 0.886E+01 0.194E+02 -.699E-03 0.208E-02 0.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53313 2.68119 4.80573 -0.012603 -0.015950 0.013006
5.43374 4.92952 3.65345 -0.027910 0.056558 -0.050396
3.11225 3.60084 6.92128 0.038150 -0.014429 0.083370
2.51533 6.13460 6.12217 0.220204 0.192712 -0.111278
3.24993 2.42407 5.78980 0.029243 -0.006971 0.013477
5.85881 3.47438 4.27719 0.032853 0.021535 -0.057588
2.40747 5.02763 7.34153 0.011137 -0.072399 0.035991
5.64543 6.56027 3.57903 0.053497 0.032955 0.010956
3.47146 1.14393 6.50075 0.017170 -0.092457 0.048003
2.03044 2.38275 4.94843 -0.103564 -0.004685 -0.077935
6.45965 2.66167 3.19319 0.030448 -0.040386 -0.028561
6.80845 3.68874 5.40531 0.001186 -0.001084 0.041061
0.95739 4.83323 7.56904 -0.080146 -0.005640 -0.018230
3.11121 5.50346 8.55882 0.053572 -0.001789 0.072429
4.35541 7.20138 3.19030 0.008355 -0.041201 0.005626
6.69806 6.90598 2.57454 -0.041781 -0.015516 0.070869
6.05071 7.06927 4.93159 -0.010296 0.006617 -0.055404
3.40200 6.50226 5.94843 -0.219516 0.002129 0.004601
-----------------------------------------------------------------------------------
total drift: -0.027452 -0.023069 -0.004887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4021658106 eV
energy without entropy= -90.4220047943 energy(sigma->0) = -90.40877881
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.222
2 1.233 2.978 0.005 4.215
3 1.236 2.975 0.005 4.217
4 1.247 2.941 0.011 4.198
5 0.671 0.963 0.312 1.946
6 0.670 0.962 0.313 1.945
7 0.677 0.967 0.302 1.946
8 0.686 0.977 0.204 1.867
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.983
User time (sec): 157.955
System time (sec): 1.028
Elapsed time (sec): 159.467
Maximum memory used (kb): 889148.
Average memory used (kb): N/A
Minor page faults: 183432
Major page faults: 0
Voluntary context switches: 5123