iterations/neb0_image06_iter106_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 01:25:20
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 0.470 0.225 0.492- 5 1.64 6 1.64
2 0.554 0.473 0.411- 6 1.62 8 1.63
3 0.324 0.353 0.678- 7 1.64 5 1.65
4 0.357 0.581 0.535- 7 1.65 8 1.69
5 0.330 0.223 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.597 0.321 0.448- 11 1.48 12 1.49 2 1.62 1 1.64
7 0.295 0.514 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.495 0.621 0.445- 17 1.49 16 1.50 2 1.63 4 1.69
9 0.327 0.099 0.658- 5 1.48
10 0.215 0.229 0.484- 5 1.49
11 0.653 0.266 0.323- 6 1.48
12 0.696 0.324 0.561- 6 1.49
13 0.148 0.540 0.669- 7 1.49
14 0.360 0.575 0.792- 7 1.49
15 0.372 0.801 0.452-
16 0.497 0.679 0.307- 8 1.50
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.752 0.497-
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)
0.470384960 0.225371890 0.491589090
0.553914000 0.472533720 0.410694600
0.323902050 0.352758130 0.677776140
0.357464330 0.581380810 0.535018380
0.330250100 0.222634600 0.577232230
0.597176890 0.320655860 0.448218320
0.294536730 0.514436990 0.672392880
0.495404860 0.621093840 0.445451530
0.327466770 0.098582780 0.658381270
0.214772100 0.228594920 0.483996930
0.652886570 0.265764140 0.322739630
0.695605320 0.323647010 0.560581260
0.147689930 0.539543960 0.668636050
0.359500040 0.575360890 0.791702650
0.371738100 0.801432160 0.452282520
0.496945660 0.679222870 0.307071270
0.591153450 0.697500410 0.530591770
0.329294240 0.752002990 0.496701500
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)
0.47038496 0.22537189 0.49158909
0.55391400 0.47253372 0.41069460
0.32390205 0.35275813 0.67777614
0.35746433 0.58138081 0.53501838
0.33025010 0.22263460 0.57723223
0.59717689 0.32065586 0.44821832
0.29453673 0.51443699 0.67239288
0.49540486 0.62109384 0.44545153
0.32746677 0.09858278 0.65838127
0.21477210 0.22859492 0.48399693
0.65288657 0.26576414 0.32273963
0.69560532 0.32364701 0.56058126
0.14768993 0.53954396 0.66863605
0.35950004 0.57536089 0.79170265
0.37173810 0.80143216 0.45228252
0.49694566 0.67922287 0.30707127
0.59115345 0.69750041 0.53059177
0.32929424 0.75200299 0.49670150
position of ions in cartesian coordinates (Angst):
4.70384960 2.25371890 4.91589090
5.53914000 4.72533720 4.10694600
3.23902050 3.52758130 6.77776140
3.57464330 5.81380810 5.35018380
3.30250100 2.22634600 5.77232230
5.97176890 3.20655860 4.48218320
2.94536730 5.14436990 6.72392880
4.95404860 6.21093840 4.45451530
3.27466770 0.98582780 6.58381270
2.14772100 2.28594920 4.83996930
6.52886570 2.65764140 3.22739630
6.95605320 3.23647010 5.60581260
1.47689930 5.39543960 6.68636050
3.59500040 5.75360890 7.91702650
3.71738100 8.01432160 4.52282520
4.96945660 6.79222870 3.07071270
5.91153450 6.97500410 5.30591770
3.29294240 7.52002990 4.96701500
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3756688E+03 (-0.1431171E+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 = 1147.53683563
-Hartree energ DENC = -2937.43229413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60334201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00252663
eigenvalues EBANDS = -267.76638957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.66883855 eV
energy without entropy = 375.66631193 energy(sigma->0) = 375.66799634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718328E+03 (-0.3598938E+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 = 1147.53683563
-Hartree energ DENC = -2937.43229413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60334201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00598957
eigenvalues EBANDS = -639.60265934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.83603173 eV
energy without entropy = 3.83004216 energy(sigma->0) = 3.83403521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9937026E+02 (-0.9904350E+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 = 1147.53683563
-Hartree energ DENC = -2937.43229413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60334201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01568460
eigenvalues EBANDS = -738.98261254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53422644 eV
energy without entropy = -95.54991104 energy(sigma->0) = -95.53945464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4724676E+01 (-0.4713544E+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 = 1147.53683563
-Hartree energ DENC = -2937.43229413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60334201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034711
eigenvalues EBANDS = -743.71195087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25890226 eV
energy without entropy = -100.27924937 energy(sigma->0) = -100.26568463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9717531E-01 (-0.9712585E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6991646 magnetization
Broyden mixing:
rms(total) = 0.22614E+01 rms(broyden)= 0.22605E+01
rms(prec ) = 0.27629E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -2937.43229413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60334201
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997723
eigenvalues EBANDS = -743.80875630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35607757 eV
energy without entropy = -100.37605480 energy(sigma->0) = -100.36273665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8590009E+01 (-0.3077264E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1332868 magnetization
Broyden mixing:
rms(total) = 0.11772E+01 rms(broyden)= 0.11768E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3039.82167046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31615166
PAW double counting = 3149.43033277 -3087.81489295
entropy T*S EENTRO = 0.02546909
eigenvalues EBANDS = -638.07344587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76606895 eV
energy without entropy = -91.79153804 energy(sigma->0) = -91.77455864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8319619E+00 (-0.1699210E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0445861 magnetization
Broyden mixing:
rms(total) = 0.48013E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.58458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1219 1.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3066.92415703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44307851
PAW double counting = 4845.20577473 -4783.71458617
entropy T*S EENTRO = 0.02438498
eigenvalues EBANDS = -612.14058894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93410709 eV
energy without entropy = -90.95849206 energy(sigma->0) = -90.94223541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3791716E+00 (-0.5250673E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0640986 magnetization
Broyden mixing:
rms(total) = 0.16395E+00 rms(broyden)= 0.16394E+00
rms(prec ) = 0.22521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1921 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3082.88446305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70162277
PAW double counting = 5600.81262497 -5539.32667251
entropy T*S EENTRO = 0.02048947
eigenvalues EBANDS = -597.05052400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55493553 eV
energy without entropy = -90.57542500 energy(sigma->0) = -90.56176536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8886153E-01 (-0.1295268E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0665282 magnetization
Broyden mixing:
rms(total) = 0.42068E-01 rms(broyden)= 0.42047E-01
rms(prec ) = 0.86888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
2.3978 1.0967 1.0967 1.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3099.13778473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69774173
PAW double counting = 5903.08491626 -5841.65108583
entropy T*S EENTRO = 0.01763032
eigenvalues EBANDS = -581.64947858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46607401 eV
energy without entropy = -90.48370432 energy(sigma->0) = -90.47195078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9531050E-02 (-0.4509063E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0565713 magnetization
Broyden mixing:
rms(total) = 0.30661E-01 rms(broyden)= 0.30648E-01
rms(prec ) = 0.55037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
2.4739 2.4739 0.9505 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3108.75432652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07271145
PAW double counting = 5916.09174991 -5854.67099121
entropy T*S EENTRO = 0.01599469
eigenvalues EBANDS = -572.38366810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45654296 eV
energy without entropy = -90.47253765 energy(sigma->0) = -90.46187452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4379520E-02 (-0.1351110E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0639002 magnetization
Broyden mixing:
rms(total) = 0.16691E-01 rms(broyden)= 0.16682E-01
rms(prec ) = 0.31937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
2.6575 2.2073 0.9616 1.3143 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3110.51763318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99780302
PAW double counting = 5830.39520705 -5768.92766919
entropy T*S EENTRO = 0.01539612
eigenvalues EBANDS = -570.59601313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46092248 eV
energy without entropy = -90.47631860 energy(sigma->0) = -90.46605452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1647438E-02 (-0.2317187E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0631831 magnetization
Broyden mixing:
rms(total) = 0.11673E-01 rms(broyden)= 0.11672E-01
rms(prec ) = 0.22554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
3.2132 2.6525 1.5837 0.9560 1.2177 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3112.87903681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08720101
PAW double counting = 5852.01606318 -5790.55069887
entropy T*S EENTRO = 0.01478499
eigenvalues EBANDS = -568.32287024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46256991 eV
energy without entropy = -90.47735491 energy(sigma->0) = -90.46749825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.4703955E-02 (-0.3504069E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0598589 magnetization
Broyden mixing:
rms(total) = 0.68059E-02 rms(broyden)= 0.67987E-02
rms(prec ) = 0.11699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
3.7657 2.5627 2.1428 0.9280 1.1166 1.1166 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.10980996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11650805
PAW double counting = 5852.00562967 -5790.53649371
entropy T*S EENTRO = 0.01393519
eigenvalues EBANDS = -566.12902992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46727387 eV
energy without entropy = -90.48120906 energy(sigma->0) = -90.47191893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1765756E-02 (-0.6378407E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0607293 magnetization
Broyden mixing:
rms(total) = 0.51390E-02 rms(broyden)= 0.51385E-02
rms(prec ) = 0.84915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
4.0426 2.4875 2.4875 1.1684 1.1684 1.0469 1.0469 0.8204 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.58535274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12388011
PAW double counting = 5854.09981678 -5792.62788192
entropy T*S EENTRO = 0.01395461
eigenvalues EBANDS = -565.66544329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46903962 eV
energy without entropy = -90.48299423 energy(sigma->0) = -90.47369116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2878386E-02 (-0.8206079E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0603726 magnetization
Broyden mixing:
rms(total) = 0.39226E-02 rms(broyden)= 0.39197E-02
rms(prec ) = 0.59021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
5.6467 2.6908 2.2839 1.6532 1.0752 1.0752 1.1034 1.1034 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3116.08736909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13705490
PAW double counting = 5859.83123643 -5798.36316900
entropy T*S EENTRO = 0.01412535
eigenvalues EBANDS = -565.17578343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47191801 eV
energy without entropy = -90.48604336 energy(sigma->0) = -90.47662646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1295162E-02 (-0.1899000E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0610194 magnetization
Broyden mixing:
rms(total) = 0.31862E-02 rms(broyden)= 0.31857E-02
rms(prec ) = 0.44346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
5.8605 2.6993 2.5775 1.7000 1.0081 1.0081 1.1031 1.1031 1.0233 1.0233
0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3116.01490480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12209905
PAW double counting = 5853.90045485 -5792.43101230
entropy T*S EENTRO = 0.01409401
eigenvalues EBANDS = -565.23593081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47321317 eV
energy without entropy = -90.48730718 energy(sigma->0) = -90.47791118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.6918870E-03 (-0.1152056E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0611798 magnetization
Broyden mixing:
rms(total) = 0.13296E-02 rms(broyden)= 0.13280E-02
rms(prec ) = 0.21341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
6.4411 2.6638 2.6638 1.7591 1.7591 1.0989 1.0989 1.1463 1.1463 1.0341
0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3116.04500713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12174163
PAW double counting = 5855.29606717 -5793.82682464
entropy T*S EENTRO = 0.01398795
eigenvalues EBANDS = -565.20585686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47390506 eV
energy without entropy = -90.48789301 energy(sigma->0) = -90.47856771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.6797561E-03 (-0.1376136E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0608506 magnetization
Broyden mixing:
rms(total) = 0.15290E-02 rms(broyden)= 0.15281E-02
rms(prec ) = 0.19702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.2193 3.5436 2.6312 2.0685 1.0651 1.0651 1.3982 1.1168 1.1168 0.9343
0.8845 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.98885317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11830094
PAW double counting = 5856.00486121 -5794.53629876
entropy T*S EENTRO = 0.01394050
eigenvalues EBANDS = -565.25852236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47458482 eV
energy without entropy = -90.48852532 energy(sigma->0) = -90.47923165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8061775E-04 (-0.1274864E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0610002 magnetization
Broyden mixing:
rms(total) = 0.11652E-02 rms(broyden)= 0.11651E-02
rms(prec ) = 0.14709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
7.4382 3.7124 2.6206 2.1988 1.0483 1.0483 1.4772 1.0860 1.0860 1.1154
1.1154 0.9211 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.96749007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11613042
PAW double counting = 5855.29781883 -5793.82879033
entropy T*S EENTRO = 0.01395527
eigenvalues EBANDS = -565.27827640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47466543 eV
energy without entropy = -90.48862071 energy(sigma->0) = -90.47931719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.8711589E-04 (-0.2888443E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0612334 magnetization
Broyden mixing:
rms(total) = 0.80295E-03 rms(broyden)= 0.80225E-03
rms(prec ) = 0.10149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
7.5094 4.0008 2.4865 2.4865 1.7041 1.1454 1.1454 1.0760 1.0760 1.0429
1.0429 0.8918 0.8918 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.93359472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11440596
PAW double counting = 5854.67312621 -5793.20373628
entropy T*S EENTRO = 0.01398424
eigenvalues EBANDS = -565.31092480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47475255 eV
energy without entropy = -90.48873679 energy(sigma->0) = -90.47941396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5425791E-04 (-0.7325147E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0611511 magnetization
Broyden mixing:
rms(total) = 0.61143E-03 rms(broyden)= 0.61135E-03
rms(prec ) = 0.77822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
7.7178 4.2259 2.6344 2.6344 1.7495 1.7495 1.1002 1.1002 1.1385 1.1385
0.9585 0.9585 0.9514 0.8914 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.93450145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11476011
PAW double counting = 5854.92496009 -5793.45579267
entropy T*S EENTRO = 0.01399211
eigenvalues EBANDS = -565.31021182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47480681 eV
energy without entropy = -90.48879892 energy(sigma->0) = -90.47947085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.2639866E-04 (-0.7401599E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0611083 magnetization
Broyden mixing:
rms(total) = 0.48668E-03 rms(broyden)= 0.48646E-03
rms(prec ) = 0.61001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.9053 4.7708 2.8635 2.5440 2.2039 1.8226 1.0925 1.0925 1.0593 1.0593
1.1307 1.1307 1.0408 1.0408 0.9202 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.93567693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11500339
PAW double counting = 5855.03465912 -5793.56546738
entropy T*S EENTRO = 0.01400783
eigenvalues EBANDS = -565.30934606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47483321 eV
energy without entropy = -90.48884104 energy(sigma->0) = -90.47950248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8788781E-05 (-0.4353441E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0611083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.53683563
-Hartree energ DENC = -3115.94314878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11556293
PAW double counting = 5855.23766516 -5793.76852639
entropy T*S EENTRO = 0.01399313
eigenvalues EBANDS = -565.30237488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47484199 eV
energy without entropy = -90.48883513 energy(sigma->0) = -90.47950637
--------------------------------------------------------------------------------------------------------
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 -79.6254 2 -79.5121 3 -79.7131 4 -79.6638 5 -93.1051
6 -92.9502 7 -93.1936 8 -93.3320 9 -39.7140 10 -39.6457
11 -39.4835 12 -39.5315 13 -39.7311 14 -39.7284 15 -40.5519
16 -39.7607 17 -39.7203 18 -41.0395
E-fermi : -5.6402 XC(G=0): -2.5621 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2940 2.00000
2 -23.7835 2.00000
3 -23.6906 2.00000
4 -23.1490 2.00000
5 -14.3138 2.00000
6 -13.1161 2.00000
7 -12.9989 2.00000
8 -11.2540 2.00000
9 -10.7510 2.00000
10 -9.9044 2.00000
11 -9.6092 2.00000
12 -9.2545 2.00000
13 -9.1503 2.00000
14 -8.8021 2.00000
15 -8.5343 2.00000
16 -8.4337 2.00000
17 -8.0819 2.00000
18 -7.5247 2.00000
19 -7.4395 2.00000
20 -7.0918 2.00000
21 -6.9611 2.00000
22 -6.3999 2.00000
23 -6.2061 2.00047
24 -6.0837 2.00744
25 -5.8073 1.99719
26 0.0455 0.00000
27 0.2436 0.00000
28 0.4434 0.00000
29 0.6526 0.00000
30 0.8635 0.00000
31 1.3311 0.00000
32 1.4141 0.00000
33 1.4513 0.00000
34 1.6011 0.00000
35 1.7261 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2943 2.00000
2 -23.7840 2.00000
3 -23.6911 2.00000
4 -23.1496 2.00000
5 -14.3140 2.00000
6 -13.1164 2.00000
7 -12.9993 2.00000
8 -11.2545 2.00000
9 -10.7511 2.00000
10 -9.9036 2.00000
11 -9.6106 2.00000
12 -9.2550 2.00000
13 -9.1519 2.00000
14 -8.8015 2.00000
15 -8.5354 2.00000
16 -8.4337 2.00000
17 -8.0824 2.00000
18 -7.5255 2.00000
19 -7.4407 2.00000
20 -7.0925 2.00000
21 -6.9622 2.00000
22 -6.4008 2.00000
23 -6.2067 2.00046
24 -6.0837 2.00744
25 -5.8106 2.00427
26 0.2150 0.00000
27 0.2563 0.00000
28 0.4241 0.00000
29 0.6910 0.00000
30 0.8170 0.00000
31 1.0148 0.00000
32 1.3835 0.00000
33 1.4014 0.00000
34 1.6014 0.00000
35 1.7504 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2944 2.00000
2 -23.7840 2.00000
3 -23.6911 2.00000
4 -23.1495 2.00000
5 -14.3123 2.00000
6 -13.1213 2.00000
7 -12.9994 2.00000
8 -11.2437 2.00000
9 -10.7458 2.00000
10 -9.9239 2.00000
11 -9.6135 2.00000
12 -9.2668 2.00000
13 -9.1507 2.00000
14 -8.8031 2.00000
15 -8.5278 2.00000
16 -8.4034 2.00000
17 -8.0950 2.00000
18 -7.5197 2.00000
19 -7.4298 2.00000
20 -7.0960 2.00000
21 -6.9605 2.00000
22 -6.4048 2.00000
23 -6.2232 2.00030
24 -6.0949 2.00600
25 -5.8002 1.98005
26 0.1504 0.00000
27 0.3187 0.00000
28 0.4866 0.00000
29 0.6046 0.00000
30 0.9448 0.00000
31 1.2421 0.00000
32 1.3004 0.00000
33 1.4438 0.00000
34 1.6230 0.00000
35 1.7091 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2944 2.00000
2 -23.7839 2.00000
3 -23.6910 2.00000
4 -23.1496 2.00000
5 -14.3140 2.00000
6 -13.1163 2.00000
7 -12.9992 2.00000
8 -11.2544 2.00000
9 -10.7513 2.00000
10 -9.9048 2.00000
11 -9.6097 2.00000
12 -9.2550 2.00000
13 -9.1516 2.00000
14 -8.8022 2.00000
15 -8.5337 2.00000
16 -8.4341 2.00000
17 -8.0830 2.00000
18 -7.5254 2.00000
19 -7.4404 2.00000
20 -7.0931 2.00000
21 -6.9600 2.00000
22 -6.4008 2.00000
23 -6.2085 2.00044
24 -6.0844 2.00735
25 -5.8087 2.00033
26 0.1887 0.00000
27 0.2331 0.00000
28 0.5099 0.00000
29 0.6310 0.00000
30 0.8247 0.00000
31 0.8775 0.00000
32 1.3564 0.00000
33 1.5541 0.00000
34 1.6904 0.00000
35 1.7542 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2943 2.00000
2 -23.7840 2.00000
3 -23.6911 2.00000
4 -23.1495 2.00000
5 -14.3124 2.00000
6 -13.1214 2.00000
7 -12.9994 2.00000
8 -11.2436 2.00000
9 -10.7454 2.00000
10 -9.9228 2.00000
11 -9.6145 2.00000
12 -9.2671 2.00000
13 -9.1517 2.00000
14 -8.8021 2.00000
15 -8.5283 2.00000
16 -8.4028 2.00000
17 -8.0952 2.00000
18 -7.5194 2.00000
19 -7.4304 2.00000
20 -7.0961 2.00000
21 -6.9610 2.00000
22 -6.4043 2.00000
23 -6.2233 2.00030
24 -6.0940 2.00611
25 -5.8027 1.98638
26 0.2917 0.00000
27 0.3780 0.00000
28 0.5556 0.00000
29 0.6161 0.00000
30 0.8863 0.00000
31 0.9504 0.00000
32 1.3366 0.00000
33 1.4259 0.00000
34 1.4826 0.00000
35 1.6599 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2943 2.00000
2 -23.7840 2.00000
3 -23.6910 2.00000
4 -23.1495 2.00000
5 -14.3124 2.00000
6 -13.1213 2.00000
7 -12.9993 2.00000
8 -11.2436 2.00000
9 -10.7457 2.00000
10 -9.9240 2.00000
11 -9.6136 2.00000
12 -9.2670 2.00000
13 -9.1516 2.00000
14 -8.8028 2.00000
15 -8.5266 2.00000
16 -8.4034 2.00000
17 -8.0956 2.00000
18 -7.5195 2.00000
19 -7.4297 2.00000
20 -7.0962 2.00000
21 -6.9587 2.00000
22 -6.4047 2.00000
23 -6.2245 2.00029
24 -6.0948 2.00601
25 -5.8009 1.98189
26 0.2444 0.00000
27 0.3926 0.00000
28 0.4331 0.00000
29 0.6482 0.00000
30 0.9446 0.00000
31 1.0264 0.00000
32 1.2834 0.00000
33 1.4313 0.00000
34 1.6038 0.00000
35 1.6377 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2943 2.00000
2 -23.7839 2.00000
3 -23.6911 2.00000
4 -23.1496 2.00000
5 -14.3140 2.00000
6 -13.1164 2.00000
7 -12.9992 2.00000
8 -11.2545 2.00000
9 -10.7510 2.00000
10 -9.9035 2.00000
11 -9.6106 2.00000
12 -9.2552 2.00000
13 -9.1527 2.00000
14 -8.8013 2.00000
15 -8.5341 2.00000
16 -8.4335 2.00000
17 -8.0829 2.00000
18 -7.5255 2.00000
19 -7.4408 2.00000
20 -7.0931 2.00000
21 -6.9606 2.00000
22 -6.4005 2.00000
23 -6.2083 2.00044
24 -6.0834 2.00748
25 -5.8113 2.00589
26 0.2142 0.00000
27 0.2880 0.00000
28 0.5672 0.00000
29 0.7145 0.00000
30 0.8297 0.00000
31 0.9649 0.00000
32 1.2282 0.00000
33 1.3920 0.00000
34 1.5464 0.00000
35 1.6475 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2939 2.00000
2 -23.7836 2.00000
3 -23.6907 2.00000
4 -23.1491 2.00000
5 -14.3122 2.00000
6 -13.1211 2.00000
7 -12.9992 2.00000
8 -11.2431 2.00000
9 -10.7449 2.00000
10 -9.9224 2.00000
11 -9.6142 2.00000
12 -9.2668 2.00000
13 -9.1522 2.00000
14 -8.8015 2.00000
15 -8.5268 2.00000
16 -8.4024 2.00000
17 -8.0953 2.00000
18 -7.5189 2.00000
19 -7.4296 2.00000
20 -7.0958 2.00000
21 -6.9589 2.00000
22 -6.4038 2.00000
23 -6.2243 2.00029
24 -6.0933 2.00619
25 -5.8030 1.98699
26 0.2939 0.00000
27 0.4336 0.00000
28 0.5504 0.00000
29 0.6475 0.00000
30 0.9815 0.00000
31 1.0492 0.00000
32 1.2416 0.00000
33 1.3107 0.00000
34 1.5691 0.00000
35 1.6189 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
13.669 -16.748 -0.043 -0.020 0.007 0.055 0.026 -0.009
-16.748 20.550 0.055 0.026 -0.009 -0.070 -0.033 0.012
-0.043 0.055 -10.242 0.014 -0.042 12.650 -0.019 0.057
-0.020 0.026 0.014 -10.237 0.060 -0.019 12.643 -0.080
0.007 -0.009 -0.042 0.060 -10.330 0.057 -0.080 12.767
0.055 -0.070 12.650 -0.019 0.057 -15.543 0.025 -0.076
0.026 -0.033 -0.019 12.643 -0.080 0.025 -15.533 0.107
-0.009 0.012 0.057 -0.080 12.767 -0.076 0.107 -15.701
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.153 0.071 -0.024 0.062 0.029 -0.010
0.573 0.140 0.142 0.066 -0.024 0.028 0.013 -0.004
0.153 0.142 2.274 -0.031 0.082 0.287 -0.020 0.058
0.071 0.066 -0.031 2.288 -0.117 -0.020 0.284 -0.082
-0.024 -0.024 0.082 -0.117 2.456 0.058 -0.082 0.408
0.062 0.028 0.287 -0.020 0.058 0.041 -0.006 0.016
0.029 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.010 -0.004 0.058 -0.082 0.408 0.016 -0.023 0.076
------------------------ 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 94.12231 1303.41611 -250.00365 -66.16055 -110.25873 -728.75839
Hartree 816.74521 1722.47642 576.73886 -56.03664 -70.36191 -480.62752
E(xc) -204.70626 -203.94008 -205.04137 -0.09949 -0.18452 -0.65756
Local -1490.02844 -3582.52017 -916.86579 122.88490 175.81678 1187.25545
n-local 13.41253 14.84574 15.75259 1.23957 0.08016 0.46089
augment 7.81320 6.83069 7.86663 -0.20640 0.15988 0.68129
Kinetic 751.84534 732.59787 759.94218 -4.22246 5.23227 22.66532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2630569 1.2396428 -4.0774925 -2.6010687 0.4839163 1.0194726
in kB -5.2279958 1.9861275 -6.5328660 -4.1673734 0.7753198 1.6333759
external PRESSURE = -3.2582448 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
-----------------------------------------------------------------------------------------------
-.442E+02 0.196E+03 0.657E+02 0.472E+02 -.213E+03 -.741E+02 -.305E+01 0.178E+02 0.838E+01 -.114E-03 0.716E-04 0.251E-03
-.132E+03 -.404E+02 0.151E+03 0.135E+03 0.419E+02 -.167E+03 -.245E+01 -.166E+01 0.157E+02 0.104E-03 0.446E-04 0.338E-03
0.721E+02 0.674E+02 -.201E+03 -.674E+02 -.736E+02 0.221E+03 -.476E+01 0.621E+01 -.202E+02 -.181E-03 0.176E-03 0.407E-03
0.111E+03 -.125E+03 0.218E+02 -.123E+03 0.129E+03 -.315E+02 0.121E+02 -.458E+01 0.965E+01 0.723E-04 0.686E-03 0.550E-03
0.117E+03 0.147E+03 -.106E+02 -.119E+03 -.149E+03 0.101E+02 0.262E+01 0.193E+01 0.421E+00 -.792E-03 0.656E-03 0.117E-02
-.171E+03 0.767E+02 0.370E+02 0.174E+03 -.769E+02 -.380E+02 -.314E+01 -.281E-01 0.854E+00 0.879E-03 -.852E-03 0.215E-03
0.105E+03 -.868E+02 -.138E+03 -.107E+03 0.883E+02 0.141E+03 0.164E+01 -.147E+01 -.266E+01 -.666E-04 -.101E-02 0.656E-03
-.638E+02 -.165E+03 0.639E+02 0.702E+02 0.165E+03 -.653E+02 -.640E+01 -.538E+00 0.177E+01 -.285E-03 0.158E-02 0.225E-03
0.108E+02 0.425E+02 -.270E+02 -.109E+02 -.452E+02 0.288E+02 0.592E-01 0.270E+01 -.176E+01 -.668E-04 -.170E-04 0.427E-04
0.459E+02 0.156E+02 0.276E+02 -.484E+02 -.155E+02 -.297E+02 0.247E+01 -.123E+00 0.199E+01 -.229E-04 -.277E-05 0.737E-04
-.308E+02 0.230E+02 0.418E+02 0.322E+02 -.244E+02 -.446E+02 -.120E+01 0.116E+01 0.277E+01 0.433E-04 -.536E-04 -.211E-04
-.461E+02 0.772E+01 -.288E+02 0.481E+02 -.769E+01 0.311E+02 -.206E+01 -.653E-01 -.234E+01 0.355E-04 -.200E-05 0.402E-04
0.514E+02 -.147E+02 -.124E+02 -.545E+02 0.152E+02 0.123E+02 0.313E+01 -.531E+00 0.828E-01 0.811E-05 -.100E-04 0.878E-04
-.829E+01 -.247E+02 -.487E+02 0.965E+01 0.260E+02 0.512E+02 -.139E+01 -.129E+01 -.255E+01 -.489E-04 -.321E-05 0.214E-04
0.693E+00 -.406E+02 0.201E+02 0.944E+00 0.439E+02 -.224E+02 -.223E+01 -.304E+01 0.254E+01 -.252E-04 -.233E-04 0.640E-04
-.594E+01 -.287E+02 0.465E+02 0.550E+01 0.299E+02 -.490E+02 -.195E+00 -.113E+01 0.291E+01 -.408E-04 0.121E-03 -.148E-04
-.380E+02 -.344E+02 -.190E+02 0.399E+02 0.360E+02 0.208E+02 -.206E+01 -.161E+01 -.177E+01 -.745E-04 0.541E-04 0.183E-04
0.305E+02 -.317E+02 -.329E+01 -.328E+02 0.302E+02 0.529E+01 0.272E+01 0.280E+01 -.266E+01 0.307E-04 0.127E-03 0.142E-05
-----------------------------------------------------------------------------------------------
0.424E+01 -.165E+02 -.131E+02 -.711E-14 0.711E-14 0.391E-13 -.425E+01 0.165E+02 0.131E+02 -.544E-03 0.154E-02 0.413E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70385 2.25372 4.91589 -0.086811 0.010748 0.005008
5.53914 4.72534 4.10695 0.315879 -0.148847 -0.030083
3.23902 3.52758 6.77776 -0.051985 0.015850 0.138621
3.57464 5.81381 5.35018 0.224638 -0.457958 -0.051629
3.30250 2.22635 5.77232 0.072710 -0.002316 -0.066577
5.97177 3.20656 4.48218 0.234760 -0.251146 -0.078457
2.94537 5.14437 6.72393 0.133018 0.088523 -0.226156
4.95405 6.21094 4.45452 0.002929 -0.592020 0.303706
3.27467 0.98583 6.58381 0.019599 -0.004736 0.068839
2.14772 2.28595 4.83997 -0.039998 -0.023043 -0.094516
6.52887 2.65764 3.22740 0.124665 -0.214318 -0.007179
6.95605 3.23647 5.60581 -0.020854 -0.036120 -0.033646
1.47690 5.39544 6.68636 0.055853 -0.016055 0.010688
3.59500 5.75361 7.91703 -0.029055 -0.020592 -0.009145
3.71738 8.01432 4.52283 -0.594831 0.314805 0.304292
4.96946 6.79223 3.07071 -0.627438 0.108621 0.352931
5.91153 6.97500 5.30592 -0.155475 0.003062 0.070469
3.29294 7.52003 4.96702 0.422396 1.225541 -0.657167
-----------------------------------------------------------------------------------
total drift: -0.009556 -0.002355 -0.007166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4748419950 eV
energy without entropy= -90.4888351287 energy(sigma->0) = -90.47950637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.215
2 1.235 2.992 0.005 4.232
3 1.238 2.970 0.005 4.213
4 1.237 2.966 0.005 4.207
5 0.673 0.960 0.306 1.940
6 0.672 0.965 0.317 1.955
7 0.672 0.952 0.302 1.926
8 0.669 0.928 0.294 1.890
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.150 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.347
User time (sec): 160.515
System time (sec): 0.832
Elapsed time (sec): 161.865
Maximum memory used (kb): 896152.
Average memory used (kb): N/A
Minor page faults: 141844
Major page faults: 0
Voluntary context switches: 4750