iterations/neb0_image04_iter258_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 08:32:47
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 0.467 0.262 0.491- 6 1.64 5 1.64
2 0.557 0.505 0.427- 6 1.63 8 1.64
3 0.284 0.348 0.673- 7 1.64 5 1.64
4 0.238 0.580 0.553- 18 0.97 7 1.66
5 0.326 0.230 0.568- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.599 0.348 0.447- 12 1.49 11 1.49 2 1.63 1 1.64
7 0.241 0.504 0.700- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.581 0.665 0.401- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.218 0.215 0.466- 5 1.49
11 0.648 0.292 0.319- 6 1.49
12 0.700 0.339 0.555- 6 1.49
13 0.106 0.508 0.764- 7 1.49
14 0.343 0.563 0.791- 7 1.49
15 0.457 0.738 0.437- 8 1.49
16 0.613 0.689 0.257- 8 1.49
17 0.695 0.716 0.484- 8 1.49
18 0.193 0.665 0.548- 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)
0.466950610 0.261629330 0.491070730
0.557048710 0.504796510 0.427203090
0.284090760 0.348473590 0.673305310
0.237897400 0.579730640 0.552860440
0.325663390 0.230213490 0.567847840
0.598725180 0.348154530 0.447389450
0.240923220 0.504167080 0.700102750
0.581178030 0.665116080 0.401125790
0.343782530 0.105805310 0.648130100
0.218100770 0.214550420 0.465694500
0.648128970 0.291624870 0.318979110
0.700475640 0.339234010 0.555464040
0.106498440 0.507952170 0.764491010
0.343039740 0.562965560 0.791476960
0.457038440 0.738321050 0.437463580
0.613184030 0.688983120 0.257216970
0.694772580 0.715518540 0.483640810
0.192587520 0.665281510 0.547595750
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)
0.46695061 0.26162933 0.49107073
0.55704871 0.50479651 0.42720309
0.28409076 0.34847359 0.67330531
0.23789740 0.57973064 0.55286044
0.32566339 0.23021349 0.56784784
0.59872518 0.34815453 0.44738945
0.24092322 0.50416708 0.70010275
0.58117803 0.66511608 0.40112579
0.34378253 0.10580531 0.64813010
0.21810077 0.21455042 0.46569450
0.64812897 0.29162487 0.31897911
0.70047564 0.33923401 0.55546404
0.10649844 0.50795217 0.76449101
0.34303974 0.56296556 0.79147696
0.45703844 0.73832105 0.43746358
0.61318403 0.68898312 0.25721697
0.69477258 0.71551854 0.48364081
0.19258752 0.66528151 0.54759575
position of ions in cartesian coordinates (Angst):
4.66950610 2.61629330 4.91070730
5.57048710 5.04796510 4.27203090
2.84090760 3.48473590 6.73305310
2.37897400 5.79730640 5.52860440
3.25663390 2.30213490 5.67847840
5.98725180 3.48154530 4.47389450
2.40923220 5.04167080 7.00102750
5.81178030 6.65116080 4.01125790
3.43782530 1.05805310 6.48130100
2.18100770 2.14550420 4.65694500
6.48128970 2.91624870 3.18979110
7.00475640 3.39234010 5.55464040
1.06498440 5.07952170 7.64491010
3.43039740 5.62965560 7.91476960
4.57038440 7.38321050 4.37463580
6.13184030 6.88983120 2.57216970
6.94772580 7.15518540 4.83640810
1.92587520 6.65281510 5.47595750
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4064 (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) : 0.3670211E+03 (-0.1430005E+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 = 878.80893958
-Hartree energ DENC = -2672.40301768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81151329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00906502
eigenvalues EBANDS = -271.93017007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.02114813 eV
energy without entropy = 367.01208311 energy(sigma->0) = 367.01812646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3661213E+03 (-0.3549108E+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 = 878.80893958
-Hartree energ DENC = -2672.40301768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81151329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00421893
eigenvalues EBANDS = -638.04665954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.89981257 eV
energy without entropy = 0.89559364 energy(sigma->0) = 0.89840626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9697564E+02 (-0.9668579E+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 = 878.80893958
-Hartree energ DENC = -2672.40301768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81151329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02574964
eigenvalues EBANDS = -735.04383009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07582726 eV
energy without entropy = -96.10157691 energy(sigma->0) = -96.08441048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4257446E+01 (-0.4247951E+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 = 878.80893958
-Hartree energ DENC = -2672.40301768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81151329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02895476
eigenvalues EBANDS = -739.30448106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33327312 eV
energy without entropy = -100.36222788 energy(sigma->0) = -100.34292471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8339979E-01 (-0.8337074E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6848187 magnetization
Broyden mixing:
rms(total) = 0.22358E+01 rms(broyden)= 0.22347E+01
rms(prec ) = 0.27494E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2672.40301768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81151329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02889491
eigenvalues EBANDS = -739.38782100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41667291 eV
energy without entropy = -100.44556782 energy(sigma->0) = -100.42630455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8723566E+01 (-0.3125010E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1209398 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2776.70442121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58980874
PAW double counting = 3118.39220993 -3056.82723057
entropy T*S EENTRO = 0.02623272
eigenvalues EBANDS = -631.61379730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69310691 eV
energy without entropy = -91.71933964 energy(sigma->0) = -91.70185115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8569534E+00 (-0.1822773E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0359586 magnetization
Broyden mixing:
rms(total) = 0.48526E+00 rms(broyden)= 0.48517E+00
rms(prec ) = 0.59704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1238 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2803.48165693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70454096
PAW double counting = 4753.59697775 -4692.15431355
entropy T*S EENTRO = 0.02662556
eigenvalues EBANDS = -605.97241807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83615351 eV
energy without entropy = -90.86277907 energy(sigma->0) = -90.84502870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4098706E+00 (-0.5488836E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0553594 magnetization
Broyden mixing:
rms(total) = 0.17980E+00 rms(broyden)= 0.17975E+00
rms(prec ) = 0.24849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.0977 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2819.25067221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97369245
PAW double counting = 5471.25532710 -5409.82361729
entropy T*S EENTRO = 0.02574276
eigenvalues EBANDS = -591.05084651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42628293 eV
energy without entropy = -90.45202569 energy(sigma->0) = -90.43486385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9138632E-01 (-0.1501139E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0645401 magnetization
Broyden mixing:
rms(total) = 0.59596E-01 rms(broyden)= 0.59499E-01
rms(prec ) = 0.11239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
2.2620 1.1194 1.1194 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2833.38799976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88184549
PAW double counting = 5780.37796621 -5718.99359165
entropy T*S EENTRO = 0.02655328
eigenvalues EBANDS = -577.68376094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33489661 eV
energy without entropy = -90.36144988 energy(sigma->0) = -90.34374770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1608239E-01 (-0.4074521E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0566928 magnetization
Broyden mixing:
rms(total) = 0.35890E-01 rms(broyden)= 0.35880E-01
rms(prec ) = 0.72584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
2.2052 1.6380 1.0352 1.0352 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2840.15160937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21374829
PAW double counting = 5837.20860335 -5775.84708439
entropy T*S EENTRO = 0.02505461
eigenvalues EBANDS = -571.21161748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31881422 eV
energy without entropy = -90.34386883 energy(sigma->0) = -90.32716576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1786868E-02 (-0.1412371E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0509614 magnetization
Broyden mixing:
rms(total) = 0.25303E-01 rms(broyden)= 0.25267E-01
rms(prec ) = 0.51791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.3450 2.3450 1.0472 1.0472 0.8021 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2844.78044187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34293590
PAW double counting = 5809.42418241 -5748.04597929
entropy T*S EENTRO = 0.02456910
eigenvalues EBANDS = -566.72995811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32060109 eV
energy without entropy = -90.34517019 energy(sigma->0) = -90.32879079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2572324E-02 (-0.3097638E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0528280 magnetization
Broyden mixing:
rms(total) = 0.13951E-01 rms(broyden)= 0.13905E-01
rms(prec ) = 0.31538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
2.5343 2.5343 1.1803 1.1803 0.9876 0.7390 0.7390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2847.62132860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40255418
PAW double counting = 5778.61471541 -5717.21395589
entropy T*S EENTRO = 0.02516491
eigenvalues EBANDS = -563.97441419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32317341 eV
energy without entropy = -90.34833832 energy(sigma->0) = -90.33156171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3426343E-02 (-0.3166135E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0552852 magnetization
Broyden mixing:
rms(total) = 0.11316E-01 rms(broyden)= 0.11304E-01
rms(prec ) = 0.21272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.8781 2.4448 1.4518 1.1275 1.1275 0.9405 0.7276 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2849.19528370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41978225
PAW double counting = 5762.88546729 -5701.46898590
entropy T*S EENTRO = 0.02470314
eigenvalues EBANDS = -562.43637361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32659976 eV
energy without entropy = -90.35130290 energy(sigma->0) = -90.33483414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3256736E-02 (-0.1614064E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0537220 magnetization
Broyden mixing:
rms(total) = 0.48216E-02 rms(broyden)= 0.48140E-02
rms(prec ) = 0.11380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
4.2957 2.5016 2.1087 1.1332 1.1332 1.0067 0.9291 0.7122 0.7122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2850.84799790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45941903
PAW double counting = 5766.18174421 -5704.76800553
entropy T*S EENTRO = 0.02483460
eigenvalues EBANDS = -560.82394168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32985649 eV
energy without entropy = -90.35469109 energy(sigma->0) = -90.33813469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2849431E-02 (-0.8095059E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0526888 magnetization
Broyden mixing:
rms(total) = 0.48518E-02 rms(broyden)= 0.48489E-02
rms(prec ) = 0.81026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
4.6006 2.5993 2.3056 1.1460 1.1460 1.0452 1.0452 0.9397 0.7197 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.66902493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46210359
PAW double counting = 5764.10103776 -5702.68601191
entropy T*S EENTRO = 0.02473688
eigenvalues EBANDS = -560.00963808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33270592 eV
energy without entropy = -90.35744280 energy(sigma->0) = -90.34095155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1944307E-02 (-0.4291472E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0536734 magnetization
Broyden mixing:
rms(total) = 0.28127E-02 rms(broyden)= 0.28066E-02
rms(prec ) = 0.51244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
5.8233 2.8050 2.3113 1.8035 1.1030 1.1030 0.9601 0.9601 0.9104 0.7187
0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.79755962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45601157
PAW double counting = 5763.22070245 -5701.80458108
entropy T*S EENTRO = 0.02486282
eigenvalues EBANDS = -559.87817714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33465023 eV
energy without entropy = -90.35951305 energy(sigma->0) = -90.34293783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1436748E-02 (-0.3051901E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0540558 magnetization
Broyden mixing:
rms(total) = 0.35470E-02 rms(broyden)= 0.35453E-02
rms(prec ) = 0.47330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7151
5.9359 3.0083 2.2351 2.1228 1.1255 1.1255 0.8807 0.8807 0.9555 0.8827
0.7144 0.7144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.74634533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44540935
PAW double counting = 5760.94019118 -5699.52370687
entropy T*S EENTRO = 0.02478233
eigenvalues EBANDS = -559.92050841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33608698 eV
energy without entropy = -90.36086931 energy(sigma->0) = -90.34434775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4728964E-03 (-0.8376858E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0539454 magnetization
Broyden mixing:
rms(total) = 0.15872E-02 rms(broyden)= 0.15867E-02
rms(prec ) = 0.22279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
6.4024 3.2082 2.3691 1.9036 1.5274 1.0701 1.0701 1.1230 1.1230 0.7181
0.7181 0.8640 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.77336648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44541285
PAW double counting = 5762.87505723 -5701.45863652
entropy T*S EENTRO = 0.02478207
eigenvalues EBANDS = -559.89389981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33655987 eV
energy without entropy = -90.36134195 energy(sigma->0) = -90.34482057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3012348E-03 (-0.1406521E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0533966 magnetization
Broyden mixing:
rms(total) = 0.15634E-02 rms(broyden)= 0.15613E-02
rms(prec ) = 0.20125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
6.8233 3.5575 2.5565 2.2260 1.4667 0.9668 0.9668 1.0742 1.0742 0.7180
0.7180 0.9724 0.9724 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.81297546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44821709
PAW double counting = 5764.81852740 -5703.40259233
entropy T*S EENTRO = 0.02476615
eigenvalues EBANDS = -559.85689474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33686111 eV
energy without entropy = -90.36162726 energy(sigma->0) = -90.34511649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9958217E-04 (-0.1056979E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0534240 magnetization
Broyden mixing:
rms(total) = 0.11814E-02 rms(broyden)= 0.11814E-02
rms(prec ) = 0.14929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
7.2700 3.9604 2.4760 2.4191 1.5142 1.1256 1.1256 1.1566 1.1566 1.0179
1.0179 0.7184 0.7184 0.8387 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.80483884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44778399
PAW double counting = 5764.57299845 -5703.15692355
entropy T*S EENTRO = 0.02476652
eigenvalues EBANDS = -559.86483804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33696069 eV
energy without entropy = -90.36172721 energy(sigma->0) = -90.34521620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.6909625E-04 (-0.3151212E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0535052 magnetization
Broyden mixing:
rms(total) = 0.35303E-03 rms(broyden)= 0.35089E-03
rms(prec ) = 0.50158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
7.5318 4.4186 2.5971 2.5971 2.0108 1.1221 1.1221 1.2310 1.1126 1.1126
0.9945 0.9945 0.7175 0.7175 0.8379 0.8379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.79326470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44715537
PAW double counting = 5763.66619957 -5702.25005406
entropy T*S EENTRO = 0.02476272
eigenvalues EBANDS = -559.87591946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33702979 eV
energy without entropy = -90.36179251 energy(sigma->0) = -90.34528403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3729695E-04 (-0.4475281E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0534952 magnetization
Broyden mixing:
rms(total) = 0.16750E-03 rms(broyden)= 0.16732E-03
rms(prec ) = 0.22605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
7.7477 4.6495 2.7940 2.5017 2.0741 1.5108 1.1150 1.1150 1.1112 1.1112
1.0151 1.0151 0.7178 0.7178 0.8966 0.8966 0.8107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.79454864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44745364
PAW double counting = 5763.46625086 -5702.05024502
entropy T*S EENTRO = 0.02476849
eigenvalues EBANDS = -559.87483719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33706708 eV
energy without entropy = -90.36183558 energy(sigma->0) = -90.34532325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6439052E-05 (-0.1701085E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0534952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.80893958
-Hartree energ DENC = -2851.78987060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44720367
PAW double counting = 5763.24877854 -5701.83271887
entropy T*S EENTRO = 0.02477122
eigenvalues EBANDS = -559.87932824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33707352 eV
energy without entropy = -90.36184474 energy(sigma->0) = -90.34533060
--------------------------------------------------------------------------------------------------------
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 -79.6342 2 -79.5992 3 -79.6113 4 -79.5973 5 -93.0695
6 -93.0584 7 -92.9438 8 -92.6469 9 -39.5598 10 -39.5836
11 -39.5974 12 -39.5982 13 -39.5094 14 -39.4446 15 -39.5938
16 -39.5747 17 -39.6126 18 -43.9992
E-fermi : -5.6887 XC(G=0): -2.6728 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9484 2.00000
3 -23.5995 2.00000
4 -23.2848 2.00000
5 -14.1212 2.00000
6 -13.4073 2.00000
7 -12.4821 2.00000
8 -11.4961 2.00000
9 -10.4296 2.00000
10 -9.8563 2.00000
11 -9.4035 2.00000
12 -9.2868 2.00000
13 -8.7787 2.00000
14 -8.6012 2.00000
15 -8.4663 2.00000
16 -8.0307 2.00000
17 -7.8382 2.00000
18 -7.3778 2.00000
19 -7.2000 2.00000
20 -7.1190 2.00000
21 -6.7049 2.00000
22 -6.3811 2.00001
23 -6.1923 2.00214
24 -5.8823 2.04293
25 -5.8385 1.95156
26 -0.1001 0.00000
27 0.1582 0.00000
28 0.4808 0.00000
29 0.6466 0.00000
30 0.9735 0.00000
31 1.1905 0.00000
32 1.3928 0.00000
33 1.5013 0.00000
34 1.6053 0.00000
35 1.7383 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9488 2.00000
3 -23.6001 2.00000
4 -23.2853 2.00000
5 -14.1214 2.00000
6 -13.4077 2.00000
7 -12.4823 2.00000
8 -11.4971 2.00000
9 -10.4279 2.00000
10 -9.8575 2.00000
11 -9.4031 2.00000
12 -9.2905 2.00000
13 -8.7786 2.00000
14 -8.5989 2.00000
15 -8.4672 2.00000
16 -8.0321 2.00000
17 -7.8391 2.00000
18 -7.3776 2.00000
19 -7.1998 2.00000
20 -7.1206 2.00000
21 -6.7069 2.00000
22 -6.3832 2.00001
23 -6.1928 2.00211
24 -5.8790 2.03859
25 -5.8448 1.96957
26 0.1000 0.00000
27 0.2078 0.00000
28 0.4580 0.00000
29 0.5704 0.00000
30 0.9306 0.00000
31 1.0187 0.00000
32 1.3898 0.00000
33 1.4491 0.00000
34 1.6005 0.00000
35 1.6431 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2015 2.00000
2 -23.9487 2.00000
3 -23.6000 2.00000
4 -23.2855 2.00000
5 -14.1210 2.00000
6 -13.4077 2.00000
7 -12.4837 2.00000
8 -11.4966 2.00000
9 -10.4249 2.00000
10 -9.8587 2.00000
11 -9.4100 2.00000
12 -9.2870 2.00000
13 -8.7779 2.00000
14 -8.5954 2.00000
15 -8.4682 2.00000
16 -8.0325 2.00000
17 -7.8429 2.00000
18 -7.3753 2.00000
19 -7.2041 2.00000
20 -7.1179 2.00000
21 -6.7052 2.00000
22 -6.3807 2.00001
23 -6.1955 2.00199
24 -5.8827 2.04341
25 -5.8361 1.94402
26 -0.0271 0.00000
27 0.2470 0.00000
28 0.4998 0.00000
29 0.6805 0.00000
30 0.8331 0.00000
31 1.0214 0.00000
32 1.1700 0.00000
33 1.5419 0.00000
34 1.6905 0.00000
35 1.7616 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -23.9488 2.00000
3 -23.5999 2.00000
4 -23.2853 2.00000
5 -14.1214 2.00000
6 -13.4076 2.00000
7 -12.4824 2.00000
8 -11.4967 2.00000
9 -10.4296 2.00000
10 -9.8569 2.00000
11 -9.4039 2.00000
12 -9.2874 2.00000
13 -8.7790 2.00000
14 -8.6014 2.00000
15 -8.4669 2.00000
16 -8.0318 2.00000
17 -7.8387 2.00000
18 -7.3784 2.00000
19 -7.2002 2.00000
20 -7.1202 2.00000
21 -6.7054 2.00000
22 -6.3816 2.00001
23 -6.1934 2.00209
24 -5.8821 2.04265
25 -5.8403 1.95681
26 -0.0518 0.00000
27 0.1858 0.00000
28 0.5663 0.00000
29 0.6820 0.00000
30 0.7267 0.00000
31 1.2051 0.00000
32 1.3557 0.00000
33 1.4657 0.00000
34 1.6313 0.00000
35 1.6781 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9488 2.00000
3 -23.6000 2.00000
4 -23.2855 2.00000
5 -14.1210 2.00000
6 -13.4078 2.00000
7 -12.4835 2.00000
8 -11.4971 2.00000
9 -10.4229 2.00000
10 -9.8593 2.00000
11 -9.4092 2.00000
12 -9.2902 2.00000
13 -8.7773 2.00000
14 -8.5926 2.00000
15 -8.4686 2.00000
16 -8.0335 2.00000
17 -7.8432 2.00000
18 -7.3744 2.00000
19 -7.2033 2.00000
20 -7.1188 2.00000
21 -6.7062 2.00000
22 -6.3822 2.00001
23 -6.1955 2.00199
24 -5.8786 2.03812
25 -5.8413 1.95981
26 0.1642 0.00000
27 0.2954 0.00000
28 0.5088 0.00000
29 0.5878 0.00000
30 0.8415 0.00000
31 0.9929 0.00000
32 1.2282 0.00000
33 1.3632 0.00000
34 1.4531 0.00000
35 1.6829 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2013 2.00000
2 -23.9487 2.00000
3 -23.6000 2.00000
4 -23.2854 2.00000
5 -14.1210 2.00000
6 -13.4076 2.00000
7 -12.4837 2.00000
8 -11.4967 2.00000
9 -10.4246 2.00000
10 -9.8590 2.00000
11 -9.4098 2.00000
12 -9.2871 2.00000
13 -8.7776 2.00000
14 -8.5951 2.00000
15 -8.4683 2.00000
16 -8.0330 2.00000
17 -7.8428 2.00000
18 -7.3752 2.00000
19 -7.2036 2.00000
20 -7.1183 2.00000
21 -6.7050 2.00000
22 -6.3804 2.00001
23 -6.1962 2.00196
24 -5.8816 2.04209
25 -5.8369 1.94676
26 -0.0093 0.00000
27 0.3126 0.00000
28 0.5069 0.00000
29 0.6845 0.00000
30 0.8637 0.00000
31 0.9447 0.00000
32 1.2939 0.00000
33 1.4245 0.00000
34 1.5476 0.00000
35 1.6363 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9488 2.00000
3 -23.6000 2.00000
4 -23.2854 2.00000
5 -14.1214 2.00000
6 -13.4077 2.00000
7 -12.4824 2.00000
8 -11.4971 2.00000
9 -10.4276 2.00000
10 -9.8577 2.00000
11 -9.4032 2.00000
12 -9.2907 2.00000
13 -8.7783 2.00000
14 -8.5988 2.00000
15 -8.4673 2.00000
16 -8.0326 2.00000
17 -7.8389 2.00000
18 -7.3773 2.00000
19 -7.1993 2.00000
20 -7.1209 2.00000
21 -6.7066 2.00000
22 -6.3830 2.00001
23 -6.1933 2.00209
24 -5.8776 2.03674
25 -5.8461 1.97308
26 0.0937 0.00000
27 0.2384 0.00000
28 0.5585 0.00000
29 0.6732 0.00000
30 0.9146 0.00000
31 0.9858 0.00000
32 1.2341 0.00000
33 1.3335 0.00000
34 1.5555 0.00000
35 1.6460 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2010 2.00000
2 -23.9484 2.00000
3 -23.5997 2.00000
4 -23.2850 2.00000
5 -14.1209 2.00000
6 -13.4076 2.00000
7 -12.4833 2.00000
8 -11.4967 2.00000
9 -10.4225 2.00000
10 -9.8594 2.00000
11 -9.4088 2.00000
12 -9.2901 2.00000
13 -8.7766 2.00000
14 -8.5921 2.00000
15 -8.4683 2.00000
16 -8.0337 2.00000
17 -7.8427 2.00000
18 -7.3736 2.00000
19 -7.2021 2.00000
20 -7.1185 2.00000
21 -6.7054 2.00000
22 -6.3813 2.00001
23 -6.1957 2.00198
24 -5.8768 2.03560
25 -5.8420 1.96184
26 0.1479 0.00000
27 0.3431 0.00000
28 0.5737 0.00000
29 0.5997 0.00000
30 0.9047 0.00000
31 1.0571 0.00000
32 1.1249 0.00000
33 1.3266 0.00000
34 1.5198 0.00000
35 1.6012 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
13.674 -16.754 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.754 20.558 0.034 0.021 -0.005 -0.043 -0.026 0.007
-0.027 0.034 -10.238 0.020 -0.054 12.645 -0.027 0.072
-0.016 0.021 0.020 -10.232 0.058 -0.027 12.636 -0.077
0.004 -0.005 -0.054 0.058 -10.335 0.072 -0.077 12.775
0.034 -0.043 12.645 -0.027 0.072 -15.535 0.036 -0.096
0.020 -0.026 -0.027 12.636 -0.077 0.036 -15.523 0.103
-0.005 0.007 0.072 -0.077 12.775 -0.096 0.103 -15.710
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.095 0.056 -0.014 0.038 0.022 -0.006
0.583 0.140 0.087 0.052 -0.014 0.017 0.010 -0.003
0.095 0.087 2.282 -0.044 0.111 0.286 -0.028 0.074
0.056 0.052 -0.044 2.285 -0.114 -0.028 0.280 -0.079
-0.014 -0.014 0.111 -0.114 2.479 0.074 -0.079 0.419
0.038 0.017 0.286 -0.028 0.074 0.040 -0.008 0.021
0.022 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.419 0.021 -0.022 0.079
------------------------ 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 299.77697 972.73386 -393.70390 -57.35735 -146.71519 -537.60984
Hartree 1039.76847 1371.06242 440.95836 -28.64396 -98.18158 -388.40989
E(xc) -204.39800 -203.39181 -204.52817 -0.13132 -0.13045 -0.31553
Local -1928.68088 -2885.11635 -642.09194 75.68326 239.44907 914.60216
n-local 16.01340 15.69487 16.34228 -0.48863 0.03416 0.47533
augment 7.96711 6.01199 8.14588 0.70009 0.22813 0.35805
Kinetic 758.98319 712.79955 764.28156 10.13609 5.27436 10.83208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0366834 -2.6724023 -3.0628905 -0.1018247 -0.0414907 -0.0676500
in kB -4.8653054 -4.2816624 -4.9072938 -0.1631411 -0.0664755 -0.1083873
external PRESSURE = -4.6847538 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.155E+03 0.592E+02 0.478E+02 -.166E+03 -.658E+02 -.173E+01 0.110E+02 0.662E+01 0.312E-03 -.628E-03 -.136E-03
-.477E+02 -.653E+02 0.628E+02 0.341E+02 0.646E+02 -.617E+02 0.137E+02 0.683E+00 -.119E+01 -.204E-04 -.446E-03 0.116E-03
0.652E+02 0.824E+02 -.160E+03 -.647E+02 -.902E+02 0.176E+03 -.499E+00 0.775E+01 -.157E+02 0.860E-04 -.567E-03 -.105E-04
0.749E+02 -.110E+03 0.943E+02 -.567E+02 0.887E+02 -.121E+03 -.182E+02 0.209E+02 0.265E+02 0.429E-03 -.447E-03 0.318E-03
0.822E+02 0.154E+03 0.839E+01 -.844E+02 -.157E+03 -.864E+01 0.224E+01 0.282E+01 0.279E+00 0.190E-03 -.338E-03 -.614E-04
-.155E+03 0.698E+02 0.407E+02 0.159E+03 -.709E+02 -.411E+02 -.371E+01 0.107E+01 0.361E+00 0.591E-05 0.721E-05 -.563E-04
0.624E+02 -.746E+02 -.152E+03 -.633E+02 0.767E+02 0.155E+03 0.959E+00 -.215E+01 -.237E+01 0.615E-04 -.343E-03 0.207E-03
-.482E+02 -.142E+03 0.460E+02 0.487E+02 0.145E+03 -.466E+02 -.501E+00 -.356E+01 0.560E+00 -.841E-04 -.169E-03 0.124E-04
0.183E+01 0.448E+02 -.247E+02 -.145E+01 -.473E+02 0.264E+02 -.392E+00 0.262E+01 -.171E+01 0.302E-04 -.466E-04 -.233E-04
0.385E+02 0.214E+02 0.315E+02 -.407E+02 -.217E+02 -.337E+02 0.227E+01 0.318E+00 0.215E+01 0.500E-04 -.531E-04 0.693E-05
-.265E+02 0.225E+02 0.416E+02 0.276E+02 -.237E+02 -.444E+02 -.104E+01 0.121E+01 0.275E+01 0.100E-04 -.108E-03 0.229E-04
-.420E+02 0.103E+02 -.276E+02 0.442E+02 -.105E+02 0.300E+02 -.216E+01 0.187E+00 -.231E+01 -.491E-05 -.531E-04 -.384E-04
0.413E+02 -.708E+01 -.310E+02 -.441E+02 0.713E+01 0.323E+02 0.282E+01 -.598E-01 -.136E+01 -.471E-04 -.507E-04 0.232E-04
-.201E+02 -.242E+02 -.417E+02 0.223E+02 0.255E+02 0.436E+02 -.216E+01 -.122E+01 -.193E+01 0.486E-04 0.303E-04 0.238E-04
0.171E+02 -.343E+02 0.217E+01 -.198E+02 0.358E+02 -.139E+01 0.264E+01 -.151E+01 -.777E+00 0.451E-04 0.119E-03 -.835E-06
-.128E+02 -.180E+02 0.400E+02 0.135E+02 0.185E+02 -.430E+02 -.659E+00 -.499E+00 0.298E+01 0.339E-05 0.878E-04 -.890E-05
-.319E+02 -.248E+02 -.151E+02 0.343E+02 0.258E+02 0.169E+02 -.234E+01 -.106E+01 -.170E+01 -.651E-04 0.402E-04 -.344E-04
0.525E+02 -.921E+02 0.120E+02 -.563E+02 0.995E+02 -.127E+02 0.382E+01 -.734E+01 0.710E+00 -.881E-04 0.297E-03 0.272E-04
-----------------------------------------------------------------------------------------------
0.497E+01 -.311E+02 -.138E+02 -.213E-13 -.995E-13 0.160E-13 -.495E+01 0.311E+02 0.138E+02 0.962E-03 -.267E-02 0.388E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66951 2.61629 4.91071 -0.059510 -0.052052 0.020826
5.57049 5.04797 4.27203 0.056049 -0.034118 -0.012327
2.84091 3.48474 6.73305 -0.002098 0.012580 -0.037215
2.37897 5.79731 5.52860 -0.028303 0.024080 0.044036
3.25663 2.30213 5.67848 0.042405 -0.066746 0.027267
5.98725 3.48155 4.47389 -0.124810 0.032713 -0.001782
2.40923 5.04167 7.00103 0.032405 -0.070400 0.125260
5.81178 6.65116 4.01126 -0.003144 0.043303 -0.073796
3.43783 1.05805 6.48130 -0.014567 0.043987 -0.060966
2.18101 2.14550 4.65694 0.053365 0.003557 0.003898
6.48129 2.91625 3.18979 0.024125 0.012229 -0.000248
7.00476 3.39234 5.55464 0.060577 -0.027695 0.026333
1.06498 5.07952 7.64491 -0.026702 -0.002944 -0.012008
3.43040 5.62966 7.91477 0.000798 0.042465 -0.042993
4.57038 7.38321 4.37464 -0.020717 0.041143 0.006051
6.13184 6.88983 2.57217 -0.009270 -0.013865 -0.005644
6.94773 7.15519 4.83641 0.033674 -0.016634 0.050993
1.92588 6.65282 5.47596 -0.014280 0.028397 -0.057684
-----------------------------------------------------------------------------------
total drift: 0.027673 -0.006425 -0.011083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3370735233 eV
energy without entropy= -90.3618447388 energy(sigma->0) = -90.34533060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.221
2 1.231 2.984 0.004 4.219
3 1.234 2.981 0.005 4.220
4 1.245 2.947 0.011 4.202
5 0.669 0.954 0.311 1.933
6 0.668 0.959 0.315 1.942
7 0.674 0.962 0.302 1.938
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.173
User time (sec): 160.310
System time (sec): 0.864
Elapsed time (sec): 161.295
Maximum memory used (kb): 886156.
Average memory used (kb): N/A
Minor page faults: 169394
Major page faults: 0
Voluntary context switches: 3434