./iterations/neb0_image06_iter95_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 00:54:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.223 0.491- 6 1.65 5 1.65
2 0.549 0.472 0.408- 6 1.62 8 1.63
3 0.325 0.353 0.680- 5 1.65 7 1.65
4 0.362 0.584 0.543- 7 1.65 8 1.70
5 0.331 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.595 0.321 0.446- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.294 0.515 0.677- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.497 0.622 0.447- 17 1.49 16 1.52 2 1.63 4 1.70
9 0.327 0.100 0.662- 5 1.49
10 0.215 0.230 0.484- 5 1.49
11 0.654 0.268 0.321- 6 1.48
12 0.692 0.327 0.559- 6 1.49
13 0.148 0.540 0.670- 7 1.49
14 0.356 0.572 0.800- 7 1.49
15 0.367 0.797 0.439-
16 0.504 0.679 0.306- 8 1.52
17 0.595 0.695 0.532- 8 1.49
18 0.330 0.751 0.490-
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)
0.470731770 0.223410780 0.490764280
0.548563960 0.471965030 0.408022030
0.325244730 0.352900850 0.679606070
0.362001790 0.583725260 0.542966260
0.330576150 0.223007720 0.578235550
0.595248590 0.321042760 0.445731630
0.294425950 0.514850460 0.676976810
0.496813850 0.621722390 0.446923810
0.327110050 0.099517620 0.661549000
0.214786300 0.230376190 0.484112310
0.653874020 0.268041470 0.320558680
0.691642560 0.327447300 0.559311130
0.147610010 0.540330070 0.669526130
0.355611580 0.572212890 0.799835930
0.366947080 0.796759090 0.438572270
0.504277490 0.678574920 0.306238980
0.594766010 0.695264230 0.531764650
0.329854210 0.751368960 0.490362480
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)
0.47073177 0.22341078 0.49076428
0.54856396 0.47196503 0.40802203
0.32524473 0.35290085 0.67960607
0.36200179 0.58372526 0.54296626
0.33057615 0.22300772 0.57823555
0.59524859 0.32104276 0.44573163
0.29442595 0.51485046 0.67697681
0.49681385 0.62172239 0.44692381
0.32711005 0.09951762 0.66154900
0.21478630 0.23037619 0.48411231
0.65387402 0.26804147 0.32055868
0.69164256 0.32744730 0.55931113
0.14761001 0.54033007 0.66952613
0.35561158 0.57221289 0.79983593
0.36694708 0.79675909 0.43857227
0.50427749 0.67857492 0.30623898
0.59476601 0.69526423 0.53176465
0.32985421 0.75136896 0.49036248
position of ions in cartesian coordinates (Angst):
4.70731770 2.23410780 4.90764280
5.48563960 4.71965030 4.08022030
3.25244730 3.52900850 6.79606070
3.62001790 5.83725260 5.42966260
3.30576150 2.23007720 5.78235550
5.95248590 3.21042760 4.45731630
2.94425950 5.14850460 6.76976810
4.96813850 6.21722390 4.46923810
3.27110050 0.99517620 6.61549000
2.14786300 2.30376190 4.84112310
6.53874020 2.68041470 3.20558680
6.91642560 3.27447300 5.59311130
1.47610010 5.40330070 6.69526130
3.55611580 5.72212890 7.99835930
3.66947080 7.96759090 4.38572270
5.04277490 6.78574920 3.06238980
5.94766010 6.95264230 5.31764650
3.29854210 7.51368960 4.90362480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3748049E+03 (-0.1430519E+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 = 1137.63053571
-Hartree energ DENC = -2928.81325930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52733402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00185989
eigenvalues EBANDS = -267.26269339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.80487515 eV
energy without entropy = 374.80673503 energy(sigma->0) = 374.80549511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3712500E+03 (-0.3591489E+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 = 1137.63053571
-Hartree energ DENC = -2928.81325930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52733402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00842302
eigenvalues EBANDS = -638.52294796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.55490349 eV
energy without entropy = 3.54648047 energy(sigma->0) = 3.55209582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9914640E+02 (-0.9882191E+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 = 1137.63053571
-Hartree energ DENC = -2928.81325930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52733402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01511846
eigenvalues EBANDS = -737.67604552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59149863 eV
energy without entropy = -95.60661709 energy(sigma->0) = -95.59653812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4578229E+01 (-0.4567228E+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 = 1137.63053571
-Hartree energ DENC = -2928.81325930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52733402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825303
eigenvalues EBANDS = -742.25740921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16972776 eV
energy without entropy = -100.18798079 energy(sigma->0) = -100.17581210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9409977E-01 (-0.9405938E-01)
number of electron 50.0000061 magnetization
augmentation part 2.7001800 magnetization
Broyden mixing:
rms(total) = 0.22538E+01 rms(broyden)= 0.22530E+01
rms(prec ) = 0.27576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -2928.81325930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52733402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792870
eigenvalues EBANDS = -742.35118466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26382753 eV
energy without entropy = -100.28175623 energy(sigma->0) = -100.26980377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8599827E+01 (-0.3095559E+01)
number of electron 50.0000052 magnetization
augmentation part 2.1323524 magnetization
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3031.30730696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23671660
PAW double counting = 3134.48938860 -3072.86572504
entropy T*S EENTRO = 0.02133483
eigenvalues EBANDS = -636.50409528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66400034 eV
energy without entropy = -91.68533517 energy(sigma->0) = -91.67111195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8203633E+00 (-0.1713558E+00)
number of electron 50.0000052 magnetization
augmentation part 2.0422726 magnetization
Broyden mixing:
rms(total) = 0.48061E+00 rms(broyden)= 0.48055E+00
rms(prec ) = 0.58585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
1.1257 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3058.08998365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33736946
PAW double counting = 4807.11376152 -4745.60719593
entropy T*S EENTRO = 0.01919932
eigenvalues EBANDS = -610.88247463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84363700 eV
energy without entropy = -90.86283632 energy(sigma->0) = -90.85003677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3804982E+00 (-0.5317512E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0626727 magnetization
Broyden mixing:
rms(total) = 0.16669E+00 rms(broyden)= 0.16668E+00
rms(prec ) = 0.22861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1885 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3073.77296031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57552922
PAW double counting = 5539.25641789 -5477.74849634
entropy T*S EENTRO = 0.01573777
eigenvalues EBANDS = -596.05505390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46313876 eV
energy without entropy = -90.47887653 energy(sigma->0) = -90.46838468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9170929E-01 (-0.1312507E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0646862 magnetization
Broyden mixing:
rms(total) = 0.42016E-01 rms(broyden)= 0.41995E-01
rms(prec ) = 0.87236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
2.4248 1.0944 1.0944 1.6372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3090.31067313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58832534
PAW double counting = 5837.57131655 -5776.11577175
entropy T*S EENTRO = 0.01425883
eigenvalues EBANDS = -580.38457222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37142947 eV
energy without entropy = -90.38568830 energy(sigma->0) = -90.37618241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1019478E-01 (-0.4678963E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0546524 magnetization
Broyden mixing:
rms(total) = 0.30931E-01 rms(broyden)= 0.30918E-01
rms(prec ) = 0.54690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.5015 2.5015 0.9495 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3100.29896679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97927696
PAW double counting = 5852.50611230 -5791.06349673
entropy T*S EENTRO = 0.01364902
eigenvalues EBANDS = -570.76349636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36123469 eV
energy without entropy = -90.37488371 energy(sigma->0) = -90.36578436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4676298E-02 (-0.1324818E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0620516 magnetization
Broyden mixing:
rms(total) = 0.16731E-01 rms(broyden)= 0.16722E-01
rms(prec ) = 0.31451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
2.7006 2.2363 0.9361 1.1432 1.1432 1.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3101.84109606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88869705
PAW double counting = 5761.73182608 -5700.24090980
entropy T*S EENTRO = 0.01338630
eigenvalues EBANDS = -569.18350146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36591099 eV
energy without entropy = -90.37929729 energy(sigma->0) = -90.37037309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.2059242E-02 (-0.2421702E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0621082 magnetization
Broyden mixing:
rms(total) = 0.12862E-01 rms(broyden)= 0.12861E-01
rms(prec ) = 0.22371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
3.5296 2.6484 1.8044 0.9531 1.1403 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3104.28059847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97507614
PAW double counting = 5782.18419515 -5720.69262952
entropy T*S EENTRO = 0.01315966
eigenvalues EBANDS = -566.83286011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36797023 eV
energy without entropy = -90.38112989 energy(sigma->0) = -90.37235678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4841809E-02 (-0.3839362E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0575572 magnetization
Broyden mixing:
rms(total) = 0.73519E-02 rms(broyden)= 0.73442E-02
rms(prec ) = 0.11574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7366
3.9239 2.5217 2.2300 0.9548 1.0886 1.0886 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3106.60575034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01759982
PAW double counting = 5791.54250799 -5730.05250213
entropy T*S EENTRO = 0.01295005
eigenvalues EBANDS = -564.55330434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37281204 eV
energy without entropy = -90.38576208 energy(sigma->0) = -90.37712872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1616459E-02 (-0.4495672E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0581480 magnetization
Broyden mixing:
rms(total) = 0.53556E-02 rms(broyden)= 0.53553E-02
rms(prec ) = 0.83949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
4.7380 2.5669 2.5669 1.2200 1.2200 0.9142 1.0541 1.1439 1.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3106.95160378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02224952
PAW double counting = 5793.16716979 -5731.67486400
entropy T*S EENTRO = 0.01297475
eigenvalues EBANDS = -564.21604168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37442850 eV
energy without entropy = -90.38740325 energy(sigma->0) = -90.37875341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.3342731E-02 (-0.9282742E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0588720 magnetization
Broyden mixing:
rms(total) = 0.38091E-02 rms(broyden)= 0.38065E-02
rms(prec ) = 0.53810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.8277 2.6822 2.4665 1.6558 1.0640 1.0640 0.9395 0.9395 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.32741058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02453386
PAW double counting = 5793.07582333 -5731.58545314
entropy T*S EENTRO = 0.01307031
eigenvalues EBANDS = -563.84402192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37777123 eV
energy without entropy = -90.39084154 energy(sigma->0) = -90.38212800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7118074E-03 (-0.1484255E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0594718 magnetization
Broyden mixing:
rms(total) = 0.31517E-02 rms(broyden)= 0.31512E-02
rms(prec ) = 0.42814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
6.0140 2.7046 2.5944 1.7558 1.1031 1.1031 1.0166 1.0166 0.8786 0.9356
0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.21207693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01224217
PAW double counting = 5788.26380704 -5726.77175782
entropy T*S EENTRO = 0.01305628
eigenvalues EBANDS = -563.94944068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37848304 eV
energy without entropy = -90.39153932 energy(sigma->0) = -90.38283513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.4877370E-03 (-0.9659919E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0597373 magnetization
Broyden mixing:
rms(total) = 0.15548E-02 rms(broyden)= 0.15535E-02
rms(prec ) = 0.23201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
6.9979 3.3025 2.5365 2.2312 1.5751 1.0724 1.0724 1.1041 1.1041 0.9191
0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.19660946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01001078
PAW double counting = 5789.23480137 -5727.74254477
entropy T*S EENTRO = 0.01302043
eigenvalues EBANDS = -563.96333603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37897077 eV
energy without entropy = -90.39199120 energy(sigma->0) = -90.38331092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7060108E-03 (-0.1315652E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0591327 magnetization
Broyden mixing:
rms(total) = 0.10457E-02 rms(broyden)= 0.10448E-02
rms(prec ) = 0.13555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9587
7.3091 3.7267 2.5946 2.2664 1.0324 1.0324 1.5177 1.0158 1.0158 0.9124
0.9124 1.0638 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.17470903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00836843
PAW double counting = 5791.24400600 -5729.75284998
entropy T*S EENTRO = 0.01301046
eigenvalues EBANDS = -563.98318958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37967678 eV
energy without entropy = -90.39268724 energy(sigma->0) = -90.38401360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6499934E-04 (-0.7701477E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0592212 magnetization
Broyden mixing:
rms(total) = 0.88647E-03 rms(broyden)= 0.88642E-03
rms(prec ) = 0.11177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9628
7.4812 3.9001 2.4831 2.3579 1.0950 1.0950 1.5896 1.1737 1.1737 1.1627
1.1627 0.9162 0.9445 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.15032504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00671715
PAW double counting = 5790.75066990 -5729.25900534
entropy T*S EENTRO = 0.01301479
eigenvalues EBANDS = -564.00650015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37974178 eV
energy without entropy = -90.39275657 energy(sigma->0) = -90.38408004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.8734046E-04 (-0.1608036E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0593788 magnetization
Broyden mixing:
rms(total) = 0.59016E-03 rms(broyden)= 0.58982E-03
rms(prec ) = 0.76760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.5584 4.2233 2.5639 2.5639 1.8116 1.1299 1.1299 1.1469 1.1469 1.0616
0.9393 0.9759 0.9759 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.12818025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00594686
PAW double counting = 5789.98776946 -5728.49580669
entropy T*S EENTRO = 0.01302827
eigenvalues EBANDS = -564.02827368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37982912 eV
energy without entropy = -90.39285739 energy(sigma->0) = -90.38417188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2296471E-04 (-0.4308432E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0593130 magnetization
Broyden mixing:
rms(total) = 0.31175E-03 rms(broyden)= 0.31166E-03
rms(prec ) = 0.41105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.6966 4.5568 2.7478 2.7478 1.8521 1.5771 1.1778 1.1778 1.0981 1.0981
1.1137 1.1137 0.9253 0.9457 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.13588317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00658337
PAW double counting = 5790.20510543 -5728.71341758
entropy T*S EENTRO = 0.01302951
eigenvalues EBANDS = -564.02095656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37985209 eV
energy without entropy = -90.39288160 energy(sigma->0) = -90.38419526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 394
total energy-change (2. order) :-0.1936879E-04 (-0.6023156E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0592563 magnetization
Broyden mixing:
rms(total) = 0.23105E-03 rms(broyden)= 0.23076E-03
rms(prec ) = 0.28785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.8858 4.8838 2.8943 2.5973 2.0891 1.7499 1.1424 1.1424 1.0428 1.0428
1.0804 1.0804 1.0295 1.0295 0.9035 0.9293 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.14479276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00715346
PAW double counting = 5790.29448331 -5728.80293189
entropy T*S EENTRO = 0.01302880
eigenvalues EBANDS = -564.01249928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37987146 eV
energy without entropy = -90.39290025 energy(sigma->0) = -90.38421439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3878587E-05 (-0.1536465E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0592563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.63053571
-Hartree energ DENC = -3107.14810999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00734805
PAW double counting = 5790.25914984 -5728.76763177
entropy T*S EENTRO = 0.01302895
eigenvalues EBANDS = -564.00934732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37987533 eV
energy without entropy = -90.39290428 energy(sigma->0) = -90.38421832
--------------------------------------------------------------------------------------------------------
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 -79.6006 2 -79.4792 3 -79.6882 4 -79.6271 5 -93.1395
6 -92.9296 7 -93.1950 8 -93.3632 9 -39.6970 10 -39.6286
11 -39.5104 12 -39.4945 13 -39.7459 14 -39.7234 15 -40.6971
16 -39.6501 17 -39.7252 18 -41.1413
E-fermi : -5.5933 XC(G=0): -2.5700 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2454 2.00000
2 -23.7374 2.00000
3 -23.6492 2.00000
4 -23.1062 2.00000
5 -14.3033 2.00000
6 -13.0915 2.00000
7 -12.9749 2.00000
8 -11.2404 2.00000
9 -10.7323 2.00000
10 -9.9280 2.00000
11 -9.5705 2.00000
12 -9.2235 2.00000
13 -9.1209 2.00000
14 -8.8313 2.00000
15 -8.4541 2.00000
16 -8.4395 2.00000
17 -8.0151 2.00000
18 -7.4934 2.00000
19 -7.4307 2.00000
20 -7.0501 2.00000
21 -6.9218 2.00000
22 -6.4339 2.00000
23 -6.1674 2.00038
24 -6.0675 2.00404
25 -5.7612 1.99901
26 -0.0138 0.00000
27 0.2512 0.00000
28 0.4447 0.00000
29 0.6546 0.00000
30 0.8076 0.00000
31 1.3021 0.00000
32 1.4030 0.00000
33 1.4590 0.00000
34 1.5812 0.00000
35 1.7225 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.7380 2.00000
3 -23.6497 2.00000
4 -23.1068 2.00000
5 -14.3035 2.00000
6 -13.0918 2.00000
7 -12.9752 2.00000
8 -11.2410 2.00000
9 -10.7325 2.00000
10 -9.9273 2.00000
11 -9.5719 2.00000
12 -9.2241 2.00000
13 -9.1221 2.00000
14 -8.8309 2.00000
15 -8.4550 2.00000
16 -8.4396 2.00000
17 -8.0155 2.00000
18 -7.4943 2.00000
19 -7.4317 2.00000
20 -7.0510 2.00000
21 -6.9229 2.00000
22 -6.4346 2.00000
23 -6.1677 2.00038
24 -6.0683 2.00398
25 -5.7642 2.00553
26 0.1377 0.00000
27 0.2777 0.00000
28 0.4161 0.00000
29 0.6794 0.00000
30 0.7775 0.00000
31 0.9974 0.00000
32 1.3583 0.00000
33 1.4058 0.00000
34 1.5633 0.00000
35 1.7418 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2458 2.00000
2 -23.7379 2.00000
3 -23.6497 2.00000
4 -23.1067 2.00000
5 -14.3019 2.00000
6 -13.0965 2.00000
7 -12.9753 2.00000
8 -11.2304 2.00000
9 -10.7286 2.00000
10 -9.9434 2.00000
11 -9.5756 2.00000
12 -9.2343 2.00000
13 -9.1222 2.00000
14 -8.8317 2.00000
15 -8.4548 2.00000
16 -8.4073 2.00000
17 -8.0280 2.00000
18 -7.4847 2.00000
19 -7.4252 2.00000
20 -7.0561 2.00000
21 -6.9194 2.00000
22 -6.4401 2.00000
23 -6.1784 2.00028
24 -6.0791 2.00316
25 -5.7552 1.98501
26 0.0958 0.00000
27 0.3183 0.00000
28 0.4907 0.00000
29 0.5714 0.00000
30 0.9322 0.00000
31 1.2397 0.00000
32 1.2872 0.00000
33 1.4124 0.00000
34 1.6227 0.00000
35 1.6500 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2458 2.00000
2 -23.7379 2.00000
3 -23.6496 2.00000
4 -23.1067 2.00000
5 -14.3036 2.00000
6 -13.0918 2.00000
7 -12.9751 2.00000
8 -11.2409 2.00000
9 -10.7327 2.00000
10 -9.9284 2.00000
11 -9.5709 2.00000
12 -9.2241 2.00000
13 -9.1221 2.00000
14 -8.8314 2.00000
15 -8.4532 2.00000
16 -8.4399 2.00000
17 -8.0163 2.00000
18 -7.4942 2.00000
19 -7.4317 2.00000
20 -7.0513 2.00000
21 -6.9205 2.00000
22 -6.4348 2.00000
23 -6.1702 2.00035
24 -6.0681 2.00399
25 -5.7628 2.00243
26 0.1249 0.00000
27 0.2515 0.00000
28 0.4890 0.00000
29 0.6098 0.00000
30 0.8172 0.00000
31 0.8640 0.00000
32 1.3514 0.00000
33 1.5527 0.00000
34 1.6743 0.00000
35 1.6964 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.7380 2.00000
3 -23.6497 2.00000
4 -23.1067 2.00000
5 -14.3020 2.00000
6 -13.0967 2.00000
7 -12.9754 2.00000
8 -11.2303 2.00000
9 -10.7281 2.00000
10 -9.9424 2.00000
11 -9.5765 2.00000
12 -9.2344 2.00000
13 -9.1228 2.00000
14 -8.8310 2.00000
15 -8.4550 2.00000
16 -8.4069 2.00000
17 -8.0280 2.00000
18 -7.4845 2.00000
19 -7.4257 2.00000
20 -7.0564 2.00000
21 -6.9198 2.00000
22 -6.4394 2.00000
23 -6.1783 2.00028
24 -6.0787 2.00319
25 -5.7576 1.99065
26 0.2653 0.00000
27 0.3305 0.00000
28 0.5457 0.00000
29 0.5982 0.00000
30 0.8758 0.00000
31 0.9390 0.00000
32 1.3292 0.00000
33 1.4066 0.00000
34 1.4644 0.00000
35 1.6222 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.7380 2.00000
3 -23.6497 2.00000
4 -23.1067 2.00000
5 -14.3020 2.00000
6 -13.0966 2.00000
7 -12.9752 2.00000
8 -11.2304 2.00000
9 -10.7284 2.00000
10 -9.9435 2.00000
11 -9.5755 2.00000
12 -9.2345 2.00000
13 -9.1230 2.00000
14 -8.8315 2.00000
15 -8.4535 2.00000
16 -8.4073 2.00000
17 -8.0288 2.00000
18 -7.4846 2.00000
19 -7.4252 2.00000
20 -7.0563 2.00000
21 -6.9173 2.00000
22 -6.4399 2.00000
23 -6.1800 2.00027
24 -6.0790 2.00317
25 -5.7561 1.98711
26 0.2199 0.00000
27 0.3570 0.00000
28 0.4303 0.00000
29 0.6186 0.00000
30 0.9401 0.00000
31 0.9977 0.00000
32 1.2690 0.00000
33 1.4253 0.00000
34 1.5745 0.00000
35 1.6452 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2457 2.00000
2 -23.7378 2.00000
3 -23.6497 2.00000
4 -23.1068 2.00000
5 -14.3035 2.00000
6 -13.0918 2.00000
7 -12.9752 2.00000
8 -11.2410 2.00000
9 -10.7323 2.00000
10 -9.9272 2.00000
11 -9.5718 2.00000
12 -9.2242 2.00000
13 -9.1229 2.00000
14 -8.8308 2.00000
15 -8.4536 2.00000
16 -8.4395 2.00000
17 -8.0161 2.00000
18 -7.4943 2.00000
19 -7.4320 2.00000
20 -7.0515 2.00000
21 -6.9210 2.00000
22 -6.4345 2.00000
23 -6.1695 2.00036
24 -6.0679 2.00401
25 -5.7651 2.00737
26 0.1765 0.00000
27 0.2863 0.00000
28 0.5367 0.00000
29 0.6738 0.00000
30 0.8133 0.00000
31 0.9556 0.00000
32 1.2347 0.00000
33 1.3879 0.00000
34 1.5107 0.00000
35 1.6263 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2453 2.00000
2 -23.7376 2.00000
3 -23.6494 2.00000
4 -23.1063 2.00000
5 -14.3019 2.00000
6 -13.0964 2.00000
7 -12.9751 2.00000
8 -11.2299 2.00000
9 -10.7277 2.00000
10 -9.9421 2.00000
11 -9.5762 2.00000
12 -9.2342 2.00000
13 -9.1234 2.00000
14 -8.8304 2.00000
15 -8.4533 2.00000
16 -8.4067 2.00000
17 -8.0283 2.00000
18 -7.4840 2.00000
19 -7.4249 2.00000
20 -7.0560 2.00000
21 -6.9175 2.00000
22 -6.4389 2.00000
23 -6.1794 2.00027
24 -6.0779 2.00324
25 -5.7580 1.99156
26 0.3093 0.00000
27 0.3621 0.00000
28 0.5283 0.00000
29 0.6169 0.00000
30 0.9671 0.00000
31 1.0340 0.00000
32 1.2369 0.00000
33 1.2979 0.00000
34 1.5416 0.00000
35 1.5803 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
13.665 -16.743 -0.045 -0.020 0.007 0.057 0.025 -0.009
-16.743 20.543 0.058 0.025 -0.009 -0.073 -0.031 0.011
-0.045 0.058 -10.239 0.014 -0.041 12.646 -0.019 0.055
-0.020 0.025 0.014 -10.234 0.061 -0.019 12.639 -0.081
0.007 -0.009 -0.041 0.061 -10.322 0.055 -0.081 12.757
0.057 -0.073 12.646 -0.019 0.055 -15.538 0.026 -0.074
0.025 -0.031 -0.019 12.639 -0.081 0.026 -15.529 0.109
-0.009 0.011 0.055 -0.081 12.757 -0.074 0.109 -15.687
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.160 0.067 -0.022 0.065 0.027 -0.009
0.568 0.139 0.149 0.064 -0.024 0.030 0.013 -0.004
0.160 0.149 2.273 -0.032 0.081 0.288 -0.020 0.056
0.067 0.064 -0.032 2.284 -0.114 -0.020 0.285 -0.083
-0.022 -0.024 0.081 -0.114 2.442 0.056 -0.083 0.402
0.065 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016
0.027 0.013 -0.020 0.285 -0.083 -0.006 0.041 -0.023
-0.009 -0.004 0.056 -0.083 0.402 0.016 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 48.91974 1295.13574 -206.42707 -63.50043 -101.13763 -736.95669
Hartree 783.00561 1716.27535 607.86540 -53.12061 -65.11160 -484.98271
E(xc) -204.58418 -203.82409 -204.84996 -0.12081 -0.21294 -0.66721
Local -1411.70041 -3568.02812 -990.56516 116.81992 161.76560 1199.74547
n-local 12.88716 14.42902 15.89525 1.32208 0.42308 0.22541
augment 7.87924 6.85368 7.80666 -0.19845 0.10617 0.73016
Kinetic 752.38388 732.60576 757.63622 -3.74266 4.70390 23.50126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6759079 0.9804035 -5.1056013 -2.5409575 0.5365825 1.5956950
in kB -5.8894564 1.5707803 -8.1800786 -4.0710645 0.8597003 2.5565864
external PRESSURE = -4.1662516 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
-----------------------------------------------------------------------------------------------
-.435E+02 0.197E+03 0.648E+02 0.463E+02 -.216E+03 -.728E+02 -.316E+01 0.186E+02 0.807E+01 0.889E-04 -.982E-04 0.518E-04
-.121E+03 -.370E+02 0.158E+03 0.121E+03 0.380E+02 -.175E+03 -.524E+00 -.135E+01 0.166E+02 0.295E-03 0.845E-04 -.389E-03
0.698E+02 0.686E+02 -.198E+03 -.646E+02 -.747E+02 0.218E+03 -.526E+01 0.618E+01 -.200E+02 -.881E-05 -.233E-03 0.917E-03
0.100E+03 -.131E+03 0.726E+01 -.110E+03 0.135E+03 -.154E+02 0.101E+02 -.514E+01 0.801E+01 0.177E-03 0.327E-03 0.166E-03
0.116E+03 0.145E+03 -.102E+02 -.118E+03 -.147E+03 0.986E+01 0.284E+01 0.183E+01 0.180E+00 -.394E-03 0.774E-03 0.105E-02
-.170E+03 0.757E+02 0.404E+02 0.174E+03 -.755E+02 -.409E+02 -.319E+01 -.347E+00 0.457E+00 0.279E-03 0.320E-03 -.201E-03
0.108E+03 -.849E+02 -.138E+03 -.110E+03 0.864E+02 0.141E+03 0.168E+01 -.149E+01 -.274E+01 -.925E-04 -.140E-02 0.801E-03
-.637E+02 -.166E+03 0.626E+02 0.710E+02 0.166E+03 -.640E+02 -.733E+01 0.625E-01 0.161E+01 0.616E-03 0.163E-03 -.393E-03
0.109E+02 0.421E+02 -.273E+02 -.110E+02 -.447E+02 0.290E+02 0.723E-01 0.263E+01 -.178E+01 -.422E-04 -.502E-05 0.451E-04
0.458E+02 0.150E+02 0.275E+02 -.481E+02 -.149E+02 -.295E+02 0.242E+01 -.154E+00 0.198E+01 -.378E-04 -.542E-05 0.445E-04
-.313E+02 0.224E+02 0.415E+02 0.327E+02 -.237E+02 -.442E+02 -.126E+01 0.110E+01 0.276E+01 0.373E-04 -.115E-04 -.570E-04
-.465E+02 0.691E+01 -.290E+02 0.485E+02 -.682E+01 0.314E+02 -.202E+01 -.138E+00 -.239E+01 0.447E-04 0.200E-04 0.232E-04
0.514E+02 -.146E+02 -.114E+02 -.544E+02 0.151E+02 0.112E+02 0.311E+01 -.542E+00 0.159E+00 -.425E-04 -.373E-04 0.880E-04
-.717E+01 -.237E+02 -.489E+02 0.846E+01 0.250E+02 0.516E+02 -.132E+01 -.122E+01 -.264E+01 -.189E-04 -.290E-04 0.576E-04
0.324E+01 -.392E+02 0.245E+02 -.174E+01 0.424E+02 -.274E+02 -.196E+01 -.288E+01 0.307E+01 0.524E-05 0.594E-04 0.316E-04
-.758E+01 -.285E+02 0.459E+02 0.719E+01 0.296E+02 -.481E+02 -.329E+00 -.101E+01 0.282E+01 0.423E-04 0.359E-04 -.325E-04
-.387E+02 -.338E+02 -.189E+02 0.407E+02 0.354E+02 0.207E+02 -.211E+01 -.155E+01 -.177E+01 -.210E-05 0.298E-04 -.170E-04
0.300E+02 -.314E+02 -.280E+01 -.323E+02 0.298E+02 0.536E+01 0.249E+01 0.263E+01 -.317E+01 0.101E-04 0.197E-03 -.273E-04
-----------------------------------------------------------------------------------------------
0.576E+01 -.172E+02 -.112E+02 -.213E-13 -.355E-13 0.808E-13 -.576E+01 0.172E+02 0.112E+02 0.957E-03 0.190E-03 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70732 2.23411 4.90764 -0.306088 0.009010 0.102303
5.48564 4.71965 4.08022 0.339172 -0.318136 -0.052654
3.25245 3.52901 6.79606 -0.087051 0.032870 0.042963
3.62002 5.83725 5.42966 0.260648 -0.248467 -0.117296
3.30576 2.23008 5.78236 0.139197 -0.009512 -0.121329
5.95249 3.21043 4.45732 0.231667 -0.194557 0.016004
2.94426 5.14850 6.76977 0.253968 -0.019194 -0.298016
4.96814 6.21722 4.46924 -0.024359 -0.556325 0.192047
3.27110 0.99518 6.61549 0.021837 0.075824 -0.058703
2.14786 2.30376 4.84112 0.059302 -0.046390 0.020738
6.53874 2.68041 3.20559 0.076253 -0.235231 0.026906
6.91643 3.27447 5.59311 0.064213 -0.047849 -0.023950
1.47610 5.40330 6.69526 0.076983 -0.041837 0.006668
3.55612 5.72213 7.99836 -0.028831 0.009258 -0.007946
3.66947 7.96759 4.38572 -0.459594 0.378666 0.232030
5.04277 6.78575 3.06239 -0.718419 0.129758 0.585629
5.94766 6.95264 5.31765 -0.126439 0.038734 0.071592
3.29854 7.51369 4.90362 0.227539 1.043379 -0.616987
-----------------------------------------------------------------------------------
total drift: 0.001044 -0.002654 0.005317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3798753350 eV
energy without entropy= -90.3929042835 energy(sigma->0) = -90.38421832
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.968 0.005 4.210
2 1.236 2.992 0.005 4.233
3 1.238 2.966 0.005 4.210
4 1.235 2.966 0.004 4.206
5 0.672 0.950 0.299 1.921
6 0.673 0.966 0.316 1.955
7 0.671 0.948 0.301 1.921
8 0.667 0.920 0.292 1.880
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.148 0.001 0.000 0.148
17 0.152 0.001 0.000 0.152
18 0.148 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.68 1.23 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.924
User time (sec): 160.128
System time (sec): 0.796
Elapsed time (sec): 161.216
Maximum memory used (kb): 890980.
Average memory used (kb): N/A
Minor page faults: 146050
Major page faults: 0
Voluntary context switches: 4381