iterations/neb0_image06_iter82_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 00:18:06
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 0.469 0.224 0.489- 6 1.64 5 1.65
2 0.543 0.469 0.409- 6 1.62 8 1.63
3 0.326 0.354 0.679- 5 1.64 7 1.64
4 0.365 0.587 0.547- 7 1.65 8 1.70
5 0.331 0.225 0.578- 9 1.48 10 1.48 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.296 0.516 0.679- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.499 0.621 0.448- 17 1.49 16 1.50 2 1.63 4 1.70
9 0.327 0.104 0.663- 5 1.48
10 0.216 0.231 0.484- 5 1.48
11 0.655 0.270 0.319- 6 1.48
12 0.688 0.332 0.557- 6 1.48
13 0.148 0.540 0.673- 7 1.50
14 0.351 0.570 0.807- 7 1.49
15 0.368 0.789 0.429-
16 0.505 0.680 0.310- 8 1.50
17 0.598 0.694 0.533- 8 1.49
18 0.329 0.748 0.483-
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)
0.469348300 0.223520460 0.488664880
0.543037620 0.469257200 0.408729780
0.325888330 0.354184960 0.679011120
0.365310340 0.586514940 0.547416130
0.331014930 0.224725850 0.577805390
0.594151190 0.319673800 0.444001350
0.295591960 0.515834610 0.679130200
0.498874530 0.620854620 0.448203480
0.327219560 0.103543000 0.662867460
0.216242090 0.231358940 0.484089970
0.655254030 0.269541950 0.318892320
0.688487430 0.332318210 0.557441680
0.148097300 0.539899160 0.673130640
0.351210710 0.570011870 0.806650920
0.367831930 0.789399240 0.429002300
0.505367390 0.679830870 0.310035150
0.597762460 0.693888580 0.533164320
0.329396000 0.748159720 0.482820910
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)
0.46934830 0.22352046 0.48866488
0.54303762 0.46925720 0.40872978
0.32588833 0.35418496 0.67901112
0.36531034 0.58651494 0.54741613
0.33101493 0.22472585 0.57780539
0.59415119 0.31967380 0.44400135
0.29559196 0.51583461 0.67913020
0.49887453 0.62085462 0.44820348
0.32721956 0.10354300 0.66286746
0.21624209 0.23135894 0.48408997
0.65525403 0.26954195 0.31889232
0.68848743 0.33231821 0.55744168
0.14809730 0.53989916 0.67313064
0.35121071 0.57001187 0.80665092
0.36783193 0.78939924 0.42900230
0.50536739 0.67983087 0.31003515
0.59776246 0.69388858 0.53316432
0.32939600 0.74815972 0.48282091
position of ions in cartesian coordinates (Angst):
4.69348300 2.23520460 4.88664880
5.43037620 4.69257200 4.08729780
3.25888330 3.54184960 6.79011120
3.65310340 5.86514940 5.47416130
3.31014930 2.24725850 5.77805390
5.94151190 3.19673800 4.44001350
2.95591960 5.15834610 6.79130200
4.98874530 6.20854620 4.48203480
3.27219560 1.03543000 6.62867460
2.16242090 2.31358940 4.84089970
6.55254030 2.69541950 3.18892320
6.88487430 3.32318210 5.57441680
1.48097300 5.39899160 6.73130640
3.51210710 5.70011870 8.06650920
3.67831930 7.89399240 4.29002300
5.05367390 6.79830870 3.10035150
5.97762460 6.93888580 5.33164320
3.29396000 7.48159720 4.82820910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4055 (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) : 0.3762635E+03 (-0.1431429E+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 = 1152.75507720
-Hartree energ DENC = -2941.75213500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64863910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00710647
eigenvalues EBANDS = -268.10583912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.26345370 eV
energy without entropy = 376.27056017 energy(sigma->0) = 376.26582253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3725574E+03 (-0.3602420E+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 = 1152.75507720
-Hartree energ DENC = -2941.75213500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64863910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00597911
eigenvalues EBANDS = -640.67635746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.70602094 eV
energy without entropy = 3.70004183 energy(sigma->0) = 3.70402790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9938747E+02 (-0.9907322E+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 = 1152.75507720
-Hartree energ DENC = -2941.75213500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64863910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01666799
eigenvalues EBANDS = -740.07451212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68144484 eV
energy without entropy = -95.69811283 energy(sigma->0) = -95.68700084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4521921E+01 (-0.4511004E+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 = 1152.75507720
-Hartree energ DENC = -2941.75213500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64863910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01992474
eigenvalues EBANDS = -744.59968952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20336549 eV
energy without entropy = -100.22329023 energy(sigma->0) = -100.21000707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9180267E-01 (-0.9176963E-01)
number of electron 50.0000007 magnetization
augmentation part 2.7056167 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -2941.75213500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64863910
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01955197
eigenvalues EBANDS = -744.69111943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29516817 eV
energy without entropy = -100.31472014 energy(sigma->0) = -100.30168549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8669175E+01 (-0.3092453E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1387444 magnetization
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11831E+01
rms(prec ) = 0.13153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3044.83383810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.38009610
PAW double counting = 3157.42405675 -3095.81841474
entropy T*S EENTRO = 0.02297545
eigenvalues EBANDS = -638.19109672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62599286 eV
energy without entropy = -91.64896831 energy(sigma->0) = -91.63365135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8464658E+00 (-0.1705860E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0490080 magnetization
Broyden mixing:
rms(total) = 0.48205E+00 rms(broyden)= 0.48198E+00
rms(prec ) = 0.58738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1167 1.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3072.18233003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51773870
PAW double counting = 4868.95570731 -4807.47872538
entropy T*S EENTRO = 0.02407709
eigenvalues EBANDS = -612.00622313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77952706 eV
energy without entropy = -90.80360415 energy(sigma->0) = -90.78755276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3849834E+00 (-0.5261946E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0685144 magnetization
Broyden mixing:
rms(total) = 0.16639E+00 rms(broyden)= 0.16637E+00
rms(prec ) = 0.22834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1880 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3088.32595311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78004878
PAW double counting = 5626.56480811 -5565.09303813
entropy T*S EENTRO = 0.02315720
eigenvalues EBANDS = -596.73379494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39454370 eV
energy without entropy = -90.41770090 energy(sigma->0) = -90.40226277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9150779E-01 (-0.1321645E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0707720 magnetization
Broyden mixing:
rms(total) = 0.42489E-01 rms(broyden)= 0.42469E-01
rms(prec ) = 0.87608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.3903 1.0927 1.0927 1.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3104.89837012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78622449
PAW double counting = 5932.09532897 -5870.67576545
entropy T*S EENTRO = 0.02218940
eigenvalues EBANDS = -581.02287158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30303590 eV
energy without entropy = -90.32522530 energy(sigma->0) = -90.31043237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9774681E-02 (-0.4136669E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0613236 magnetization
Broyden mixing:
rms(total) = 0.30176E-01 rms(broyden)= 0.30164E-01
rms(prec ) = 0.55230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
2.4282 2.4282 0.9469 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3114.29587564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15122780
PAW double counting = 5945.27069850 -5883.86289087
entropy T*S EENTRO = 0.02214706
eigenvalues EBANDS = -571.96879647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29326122 eV
energy without entropy = -90.31540828 energy(sigma->0) = -90.30064358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4547140E-02 (-0.1211171E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0682585 magnetization
Broyden mixing:
rms(total) = 0.16517E-01 rms(broyden)= 0.16507E-01
rms(prec ) = 0.32360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6060 2.2646 1.0073 1.1058 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3116.38678314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09416012
PAW double counting = 5860.69427118 -5799.24145170
entropy T*S EENTRO = 0.02296116
eigenvalues EBANDS = -569.87119436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29780836 eV
energy without entropy = -90.32076952 energy(sigma->0) = -90.30546208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1577944E-02 (-0.2456092E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0668868 magnetization
Broyden mixing:
rms(total) = 0.11474E-01 rms(broyden)= 0.11473E-01
rms(prec ) = 0.23243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
3.0696 2.6955 0.9662 1.3197 1.3197 1.1406 1.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3118.61674111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17674051
PAW double counting = 5880.45304744 -5819.00285175
entropy T*S EENTRO = 0.02282222
eigenvalues EBANDS = -567.72263200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29938631 eV
energy without entropy = -90.32220852 energy(sigma->0) = -90.30699371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.4697648E-02 (-0.3108003E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0659153 magnetization
Broyden mixing:
rms(total) = 0.83567E-02 rms(broyden)= 0.83508E-02
rms(prec ) = 0.13765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
3.4133 2.4708 2.0238 0.9191 1.1055 1.1055 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3120.60050191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19034689
PAW double counting = 5872.53641049 -5811.07653882
entropy T*S EENTRO = 0.02257617
eigenvalues EBANDS = -565.76660517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30408395 eV
energy without entropy = -90.32666012 energy(sigma->0) = -90.31160934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1560357E-02 (-0.3905710E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0657486 magnetization
Broyden mixing:
rms(total) = 0.54716E-02 rms(broyden)= 0.54712E-02
rms(prec ) = 0.95079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7647
4.4933 2.5876 2.2628 1.1660 1.1660 0.9460 1.0322 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.30399070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21242845
PAW double counting = 5881.66701249 -5820.20831023
entropy T*S EENTRO = 0.02285250
eigenvalues EBANDS = -565.08586520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30564431 eV
energy without entropy = -90.32849681 energy(sigma->0) = -90.31326181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3279814E-02 (-0.1054365E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0645053 magnetization
Broyden mixing:
rms(total) = 0.38329E-02 rms(broyden)= 0.38274E-02
rms(prec ) = 0.58819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
5.5862 2.7323 2.1909 1.7373 1.1109 1.1109 0.9589 0.9589 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.97496893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22238787
PAW double counting = 5884.69990207 -5823.24480086
entropy T*S EENTRO = 0.02326753
eigenvalues EBANDS = -564.42494020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30892412 eV
energy without entropy = -90.33219165 energy(sigma->0) = -90.31667997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1618272E-02 (-0.2376850E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0652603 magnetization
Broyden mixing:
rms(total) = 0.24315E-02 rms(broyden)= 0.24308E-02
rms(prec ) = 0.36312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8229
5.9687 2.7526 2.3874 1.7063 1.0690 1.0690 0.9096 1.0159 1.0159 1.0789
1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.93230041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21045979
PAW double counting = 5880.95793388 -5819.50112129
entropy T*S EENTRO = 0.02329834
eigenvalues EBANDS = -564.45904109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31054240 eV
energy without entropy = -90.33384073 energy(sigma->0) = -90.31830851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6023453E-03 (-0.1212943E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0653503 magnetization
Broyden mixing:
rms(total) = 0.12561E-02 rms(broyden)= 0.12541E-02
rms(prec ) = 0.21139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
6.4537 2.8855 2.2317 2.2317 1.0912 1.0912 1.5405 1.1270 1.1270 0.9474
1.1028 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.97466473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21142409
PAW double counting = 5882.47505098 -5821.01867672
entropy T*S EENTRO = 0.02322393
eigenvalues EBANDS = -564.41773068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31114474 eV
energy without entropy = -90.33436867 energy(sigma->0) = -90.31888605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7445356E-03 (-0.1324736E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0654491 magnetization
Broyden mixing:
rms(total) = 0.14083E-02 rms(broyden)= 0.14074E-02
rms(prec ) = 0.18629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.3069 3.5896 2.6065 2.1725 1.0785 1.0785 1.3856 1.0661 1.0661 0.9114
0.9114 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.88526458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20553247
PAW double counting = 5881.13808880 -5819.68156560
entropy T*S EENTRO = 0.02328345
eigenvalues EBANDS = -564.50219221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31188928 eV
energy without entropy = -90.33517273 energy(sigma->0) = -90.31965043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4929508E-04 (-0.1237875E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0654845 magnetization
Broyden mixing:
rms(total) = 0.10769E-02 rms(broyden)= 0.10769E-02
rms(prec ) = 0.13978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.3645 3.7377 2.6099 2.2584 1.5691 1.1055 1.1055 0.9297 0.9922 0.9922
1.0897 1.0897 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.89830444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20581315
PAW double counting = 5881.43748621 -5819.98107335
entropy T*S EENTRO = 0.02332761
eigenvalues EBANDS = -564.48941615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31193857 eV
energy without entropy = -90.33526619 energy(sigma->0) = -90.31971444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.8094897E-04 (-0.3325740E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0654523 magnetization
Broyden mixing:
rms(total) = 0.51668E-03 rms(broyden)= 0.51538E-03
rms(prec ) = 0.69205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
7.5971 4.2799 2.6900 2.3126 1.8343 1.0538 1.0538 1.0701 1.0701 1.1145
1.1145 1.0276 1.0276 0.9412 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.89160088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20564418
PAW double counting = 5881.51410239 -5820.05772515
entropy T*S EENTRO = 0.02337843
eigenvalues EBANDS = -564.49604688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31201952 eV
energy without entropy = -90.33539795 energy(sigma->0) = -90.31981233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4573662E-04 (-0.5937435E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0653979 magnetization
Broyden mixing:
rms(total) = 0.52687E-03 rms(broyden)= 0.52681E-03
rms(prec ) = 0.67542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.7738 4.4294 2.6361 2.6361 1.8104 1.4159 1.1023 1.1023 1.1324 1.1324
0.9592 0.9592 0.9640 0.9640 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.89442554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20603819
PAW double counting = 5881.84351708 -5820.38722054
entropy T*S EENTRO = 0.02339939
eigenvalues EBANDS = -564.49360223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31206526 eV
energy without entropy = -90.33546465 energy(sigma->0) = -90.31986505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.2646891E-04 (-0.2880766E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0653859 magnetization
Broyden mixing:
rms(total) = 0.44322E-03 rms(broyden)= 0.44317E-03
rms(prec ) = 0.57693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
7.9456 4.7619 2.7628 2.7628 1.9327 1.9327 1.0048 1.0048 1.1008 1.1008
1.1183 1.1183 1.0248 1.0248 0.9655 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.89267142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20595353
PAW double counting = 5881.70394717 -5820.24762347
entropy T*S EENTRO = 0.02345078
eigenvalues EBANDS = -564.49537671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31209173 eV
energy without entropy = -90.33554251 energy(sigma->0) = -90.31990866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.8911180E-05 (-0.4667974E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0653859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.75507720
-Hartree energ DENC = -3121.89810614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20627448
PAW double counting = 5881.64807131 -5820.19178567
entropy T*S EENTRO = 0.02349658
eigenvalues EBANDS = -564.49027960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31210064 eV
energy without entropy = -90.33559722 energy(sigma->0) = -90.31993283
--------------------------------------------------------------------------------------------------------
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 -79.6705 2 -79.5497 3 -79.5923 4 -79.5637 5 -93.0603
6 -92.9892 7 -93.0881 8 -93.3837 9 -39.6558 10 -39.6006
11 -39.6828 12 -39.6442 13 -39.5418 14 -39.5611 15 -40.7183
16 -39.7573 17 -39.7557 18 -41.1288
E-fermi : -5.6594 XC(G=0): -2.5654 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2794 2.00000
2 -23.7453 2.00000
3 -23.6821 2.00000
4 -23.1056 2.00000
5 -14.3431 2.00000
6 -13.1243 2.00000
7 -12.9857 2.00000
8 -11.2732 2.00000
9 -10.7166 2.00000
10 -9.9994 2.00000
11 -9.5517 2.00000
12 -9.2367 2.00000
13 -9.1340 2.00000
14 -8.9317 2.00000
15 -8.4486 2.00000
16 -8.3676 2.00000
17 -8.0377 2.00000
18 -7.4807 2.00000
19 -7.4396 2.00000
20 -7.0173 2.00000
21 -6.9450 2.00000
22 -6.4564 2.00000
23 -6.1418 2.00340
24 -5.9744 2.04842
25 -5.8087 1.95021
26 0.0024 0.00000
27 0.2722 0.00000
28 0.4857 0.00000
29 0.6663 0.00000
30 0.8081 0.00000
31 1.3233 0.00000
32 1.3933 0.00000
33 1.5156 0.00000
34 1.5680 0.00000
35 1.6744 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2797 2.00000
2 -23.7458 2.00000
3 -23.6826 2.00000
4 -23.1062 2.00000
5 -14.3433 2.00000
6 -13.1247 2.00000
7 -12.9860 2.00000
8 -11.2737 2.00000
9 -10.7169 2.00000
10 -9.9990 2.00000
11 -9.5528 2.00000
12 -9.2375 2.00000
13 -9.1348 2.00000
14 -8.9316 2.00000
15 -8.4494 2.00000
16 -8.3680 2.00000
17 -8.0380 2.00000
18 -7.4816 2.00000
19 -7.4405 2.00000
20 -7.0183 2.00000
21 -6.9459 2.00000
22 -6.4569 2.00000
23 -6.1423 2.00336
24 -5.9744 2.04843
25 -5.8125 1.96141
26 0.1772 0.00000
27 0.2770 0.00000
28 0.4535 0.00000
29 0.6559 0.00000
30 0.8023 0.00000
31 1.0094 0.00000
32 1.3657 0.00000
33 1.4402 0.00000
34 1.5606 0.00000
35 1.7588 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2797 2.00000
2 -23.7459 2.00000
3 -23.6827 2.00000
4 -23.1060 2.00000
5 -14.3419 2.00000
6 -13.1288 2.00000
7 -12.9859 2.00000
8 -11.2654 2.00000
9 -10.7133 2.00000
10 -10.0097 2.00000
11 -9.5589 2.00000
12 -9.2456 2.00000
13 -9.1329 2.00000
14 -8.9323 2.00000
15 -8.4497 2.00000
16 -8.3414 2.00000
17 -8.0502 2.00000
18 -7.4721 2.00000
19 -7.4364 2.00000
20 -7.0228 2.00000
21 -6.9416 2.00000
22 -6.4628 2.00000
23 -6.1526 2.00269
24 -5.9820 2.04489
25 -5.8041 1.93578
26 0.0973 0.00000
27 0.3516 0.00000
28 0.5322 0.00000
29 0.5807 0.00000
30 0.9498 0.00000
31 1.2206 0.00000
32 1.2739 0.00000
33 1.4109 0.00000
34 1.5945 0.00000
35 1.7077 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2797 2.00000
2 -23.7459 2.00000
3 -23.6826 2.00000
4 -23.1061 2.00000
5 -14.3433 2.00000
6 -13.1246 2.00000
7 -12.9859 2.00000
8 -11.2737 2.00000
9 -10.7171 2.00000
10 -9.9997 2.00000
11 -9.5520 2.00000
12 -9.2371 2.00000
13 -9.1354 2.00000
14 -8.9319 2.00000
15 -8.4478 2.00000
16 -8.3681 2.00000
17 -8.0389 2.00000
18 -7.4816 2.00000
19 -7.4406 2.00000
20 -7.0185 2.00000
21 -6.9436 2.00000
22 -6.4573 2.00000
23 -6.1440 2.00324
24 -5.9751 2.04812
25 -5.8106 1.95606
26 0.1635 0.00000
27 0.2603 0.00000
28 0.5230 0.00000
29 0.6243 0.00000
30 0.8178 0.00000
31 0.8737 0.00000
32 1.3747 0.00000
33 1.5110 0.00000
34 1.6876 0.00000
35 1.7532 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2797 2.00000
2 -23.7459 2.00000
3 -23.6826 2.00000
4 -23.1060 2.00000
5 -14.3419 2.00000
6 -13.1289 2.00000
7 -12.9859 2.00000
8 -11.2654 2.00000
9 -10.7128 2.00000
10 -10.0090 2.00000
11 -9.5595 2.00000
12 -9.2459 2.00000
13 -9.1333 2.00000
14 -8.9317 2.00000
15 -8.4499 2.00000
16 -8.3411 2.00000
17 -8.0501 2.00000
18 -7.4719 2.00000
19 -7.4368 2.00000
20 -7.0230 2.00000
21 -6.9420 2.00000
22 -6.4622 2.00000
23 -6.1526 2.00269
24 -5.9809 2.04542
25 -5.8072 1.94559
26 0.2711 0.00000
27 0.3565 0.00000
28 0.5693 0.00000
29 0.6313 0.00000
30 0.8661 0.00000
31 0.9466 0.00000
32 1.3095 0.00000
33 1.4156 0.00000
34 1.4846 0.00000
35 1.5941 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2796 2.00000
2 -23.7459 2.00000
3 -23.6827 2.00000
4 -23.1060 2.00000
5 -14.3420 2.00000
6 -13.1288 2.00000
7 -12.9857 2.00000
8 -11.2655 2.00000
9 -10.7130 2.00000
10 -10.0098 2.00000
11 -9.5587 2.00000
12 -9.2457 2.00000
13 -9.1340 2.00000
14 -8.9321 2.00000
15 -8.4485 2.00000
16 -8.3413 2.00000
17 -8.0509 2.00000
18 -7.4721 2.00000
19 -7.4365 2.00000
20 -7.0229 2.00000
21 -6.9397 2.00000
22 -6.4627 2.00000
23 -6.1538 2.00262
24 -5.9818 2.04499
25 -5.8053 1.93973
26 0.2216 0.00000
27 0.3895 0.00000
28 0.5011 0.00000
29 0.6110 0.00000
30 0.9525 0.00000
31 0.9855 0.00000
32 1.2418 0.00000
33 1.4010 0.00000
34 1.5846 0.00000
35 1.6462 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2797 2.00000
2 -23.7457 2.00000
3 -23.6827 2.00000
4 -23.1061 2.00000
5 -14.3433 2.00000
6 -13.1246 2.00000
7 -12.9859 2.00000
8 -11.2737 2.00000
9 -10.7166 2.00000
10 -9.9989 2.00000
11 -9.5526 2.00000
12 -9.2374 2.00000
13 -9.1360 2.00000
14 -8.9314 2.00000
15 -8.4480 2.00000
16 -8.3679 2.00000
17 -8.0388 2.00000
18 -7.4815 2.00000
19 -7.4409 2.00000
20 -7.0187 2.00000
21 -6.9440 2.00000
22 -6.4569 2.00000
23 -6.1434 2.00328
24 -5.9742 2.04852
25 -5.8137 1.96484
26 0.2195 0.00000
27 0.3020 0.00000
28 0.5536 0.00000
29 0.6778 0.00000
30 0.8267 0.00000
31 0.9679 0.00000
32 1.2441 0.00000
33 1.4120 0.00000
34 1.4567 0.00000
35 1.6433 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2792 2.00000
2 -23.7455 2.00000
3 -23.6823 2.00000
4 -23.1057 2.00000
5 -14.3418 2.00000
6 -13.1287 2.00000
7 -12.9856 2.00000
8 -11.2649 2.00000
9 -10.7123 2.00000
10 -10.0087 2.00000
11 -9.5591 2.00000
12 -9.2455 2.00000
13 -9.1342 2.00000
14 -8.9311 2.00000
15 -8.4482 2.00000
16 -8.3409 2.00000
17 -8.0504 2.00000
18 -7.4715 2.00000
19 -7.4362 2.00000
20 -7.0226 2.00000
21 -6.9397 2.00000
22 -6.4617 2.00000
23 -6.1532 2.00266
24 -5.9801 2.04579
25 -5.8079 1.94785
26 0.3336 0.00000
27 0.3775 0.00000
28 0.5896 0.00000
29 0.6036 0.00000
30 0.9628 0.00000
31 1.0536 0.00000
32 1.2390 0.00000
33 1.2779 0.00000
34 1.5167 0.00000
35 1.5769 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
13.676 -16.756 -0.046 -0.020 0.005 0.057 0.026 -0.006
-16.756 20.561 0.058 0.026 -0.006 -0.073 -0.033 0.008
-0.046 0.058 -10.250 0.014 -0.040 12.661 -0.018 0.054
-0.020 0.026 0.014 -10.249 0.062 -0.018 12.661 -0.083
0.005 -0.006 -0.040 0.062 -10.336 0.054 -0.083 12.776
0.057 -0.073 12.661 -0.018 0.054 -15.559 0.025 -0.072
0.026 -0.033 -0.018 12.661 -0.083 0.025 -15.558 0.111
-0.006 0.008 0.054 -0.083 12.776 -0.072 0.111 -15.714
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.163 0.070 -0.017 0.066 0.029 -0.007
0.574 0.141 0.148 0.067 -0.016 0.030 0.013 -0.003
0.163 0.148 2.282 -0.031 0.083 0.288 -0.019 0.055
0.070 0.067 -0.031 2.289 -0.119 -0.019 0.288 -0.085
-0.017 -0.016 0.083 -0.119 2.451 0.055 -0.085 0.405
0.066 0.030 0.288 -0.019 0.055 0.041 -0.006 0.016
0.029 0.013 -0.019 0.288 -0.085 -0.006 0.042 -0.024
-0.007 -0.003 0.055 -0.085 0.405 0.016 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 31.30230 1300.05804 -178.60740 -60.33328 -87.80768 -744.72952
Hartree 769.02447 1722.19552 630.68155 -50.40093 -57.54115 -488.86480
E(xc) -204.80616 -204.08121 -205.07703 -0.13718 -0.19975 -0.66236
Local -1380.20636 -3579.17212 -1040.95039 110.81467 141.55759 1211.24991
n-local 12.69442 14.32490 16.43813 1.48981 0.50179 -0.15509
augment 7.92315 6.93396 7.76468 -0.21455 0.04017 0.76553
Kinetic 753.73298 734.48284 757.76912 -3.92702 3.40275 24.10141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8021493 2.2749805 -4.4482886 -2.7084741 -0.0462799 1.7050833
in kB -4.4895401 3.6449222 -7.1269472 -4.3394559 -0.0741485 2.7318458
external PRESSURE = -2.6571883 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.201E+03 0.671E+02 0.434E+02 -.220E+03 -.755E+02 -.208E+01 0.185E+02 0.842E+01 0.148E-02 -.580E-03 -.109E-02
-.112E+03 -.359E+02 0.163E+03 0.110E+03 0.362E+02 -.179E+03 0.214E+01 -.424E+00 0.157E+02 0.135E-02 -.462E-03 -.254E-03
0.702E+02 0.693E+02 -.196E+03 -.652E+02 -.756E+02 0.216E+03 -.493E+01 0.624E+01 -.198E+02 0.135E-02 -.934E-03 -.579E-03
0.943E+02 -.137E+03 -.333E+01 -.103E+03 0.143E+03 -.397E+01 0.928E+01 -.619E+01 0.730E+01 0.189E-02 0.517E-03 -.130E-02
0.116E+03 0.145E+03 -.115E+02 -.119E+03 -.147E+03 0.114E+02 0.298E+01 0.190E+01 0.126E+00 0.147E-02 -.162E-03 -.830E-03
-.175E+03 0.784E+02 0.441E+02 0.178E+03 -.775E+02 -.440E+02 -.284E+01 -.967E+00 -.735E-01 0.444E-03 -.191E-02 0.288E-03
0.108E+03 -.860E+02 -.138E+03 -.110E+03 0.870E+02 0.141E+03 0.194E+01 -.937E+00 -.284E+01 0.716E-03 -.809E-03 -.210E-03
-.701E+02 -.166E+03 0.620E+02 0.770E+02 0.166E+03 -.635E+02 -.711E+01 0.769E-01 0.207E+01 0.910E-03 0.134E-02 -.460E-03
0.110E+02 0.426E+02 -.280E+02 -.111E+02 -.453E+02 0.299E+02 0.890E-01 0.263E+01 -.187E+01 0.149E-03 -.938E-04 -.131E-03
0.464E+02 0.152E+02 0.276E+02 -.489E+02 -.150E+02 -.297E+02 0.246E+01 -.144E+00 0.202E+01 0.665E-04 -.116E-03 -.149E-03
-.320E+02 0.216E+02 0.414E+02 0.334E+02 -.230E+02 -.441E+02 -.133E+01 0.103E+01 0.277E+01 0.900E-05 -.913E-04 0.120E-03
-.472E+02 0.592E+01 -.294E+02 0.494E+02 -.578E+01 0.319E+02 -.201E+01 -.310E+00 -.245E+01 -.223E-04 -.115E-03 -.176E-03
0.513E+02 -.144E+02 -.117E+02 -.543E+02 0.149E+02 0.115E+02 0.309E+01 -.497E+00 0.978E-01 -.218E-03 0.219E-04 -.662E-04
-.566E+01 -.228E+02 -.492E+02 0.687E+01 0.239E+02 0.517E+02 -.116E+01 -.112E+01 -.271E+01 0.214E-03 0.699E-04 0.142E-03
0.370E+01 -.391E+02 0.270E+02 -.215E+01 0.422E+02 -.300E+02 -.205E+01 -.267E+01 0.325E+01 0.242E-03 0.678E-04 -.908E-04
-.828E+01 -.290E+02 0.458E+02 0.799E+01 0.303E+02 -.484E+02 -.295E+00 -.112E+01 0.287E+01 0.145E-03 0.851E-04 0.335E-04
-.392E+02 -.335E+02 -.187E+02 0.412E+02 0.350E+02 0.205E+02 -.209E+01 -.153E+01 -.177E+01 0.639E-04 0.396E-04 -.157E-03
0.316E+02 -.321E+02 -.781E+00 -.340E+02 0.306E+02 0.352E+01 0.260E+01 0.242E+01 -.333E+01 0.195E-03 0.186E-03 -.140E-03
-----------------------------------------------------------------------------------------------
0.129E+01 -.169E+02 -.980E+01 -.355E-13 -.959E-13 -.311E-13 -.129E+01 0.169E+02 0.980E+01 0.104E-01 -.295E-02 -.505E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69348 2.23520 4.88665 -0.070206 -0.188412 0.038867
5.43038 4.69257 4.08730 0.396078 -0.099350 -0.272583
3.25888 3.54185 6.79011 0.028013 -0.032084 0.045181
3.65310 5.86515 5.47416 0.255053 -0.209211 0.001417
3.31015 2.24726 5.77805 -0.026361 0.023395 0.025881
5.94151 3.19674 4.44001 0.120882 -0.036630 -0.002328
2.95592 5.15835 6.79130 0.057923 0.071787 -0.089019
4.98875 6.20855 4.48203 -0.170045 -0.514704 0.550912
3.27220 1.03543 6.62867 0.039240 -0.094292 -0.012963
2.16242 2.31359 4.84090 -0.095455 -0.040461 -0.083590
6.55254 2.69542 3.18892 0.063398 -0.287725 0.029199
6.88487 3.32318 5.57442 0.225931 -0.167260 0.115961
1.48097 5.39899 6.73131 0.143908 -0.014486 -0.101647
3.51211 5.70012 8.06651 0.051017 0.012847 -0.153023
3.67832 7.89399 4.29002 -0.506128 0.503491 0.161552
5.05367 6.79831 3.10035 -0.583627 0.110731 0.332015
5.97762 6.93889 5.33164 -0.098022 -0.038959 0.001086
3.29396 7.48160 4.82821 0.168403 1.001324 -0.586918
-----------------------------------------------------------------------------------
total drift: 0.007571 0.016620 -0.003042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3121006383 eV
energy without entropy= -90.3355972199 energy(sigma->0) = -90.31993283
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.216
2 1.236 2.996 0.005 4.237
3 1.238 2.972 0.005 4.215
4 1.235 2.968 0.004 4.208
5 0.673 0.960 0.306 1.940
6 0.675 0.975 0.322 1.971
7 0.670 0.949 0.303 1.922
8 0.667 0.924 0.295 1.887
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.606
User time (sec): 158.814
System time (sec): 0.792
Elapsed time (sec): 159.799
Maximum memory used (kb): 886812.
Average memory used (kb): N/A
Minor page faults: 157659
Major page faults: 0
Voluntary context switches: 3297