iterations/neb0_image02_iter67_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 2024.09.29 23:36:15
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 0.468 0.236 0.476- 5 1.64 6 1.65
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.331 0.376 0.662- 5 1.64 7 1.64
4 0.280 0.634 0.600- 18 0.98 7 1.64
5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.123 0.650- 5 1.49
10 0.213 0.252 0.471- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.557 0.838- 7 1.49
15 0.387 0.678 0.357- 8 1.49
16 0.615 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.711 0.616- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468325920 0.236425430 0.475941930
0.543287450 0.474618140 0.374459460
0.331272590 0.375694860 0.661781300
0.280386980 0.634362130 0.600016850
0.329671340 0.243881190 0.563792110
0.595693890 0.330677970 0.431684080
0.266782630 0.517389760 0.714549230
0.529210850 0.638577640 0.380277780
0.323166030 0.122652020 0.649556360
0.213222690 0.251817520 0.471371240
0.666318750 0.260287040 0.321699550
0.682686550 0.354574100 0.550358710
0.121274150 0.496735670 0.737049460
0.340193840 0.556564340 0.838492430
0.387070120 0.677854020 0.357206210
0.615161030 0.697851720 0.274339170
0.576915550 0.691134160 0.512408560
0.339445750 0.711420260 0.616073550
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)
0.46832592 0.23642543 0.47594193
0.54328745 0.47461814 0.37445946
0.33127259 0.37569486 0.66178130
0.28038698 0.63436213 0.60001685
0.32967134 0.24388119 0.56379211
0.59569389 0.33067797 0.43168408
0.26678263 0.51738976 0.71454923
0.52921085 0.63857764 0.38027778
0.32316603 0.12265202 0.64955636
0.21322269 0.25181752 0.47137124
0.66631875 0.26028704 0.32169955
0.68268655 0.35457410 0.55035871
0.12127415 0.49673567 0.73704946
0.34019384 0.55656434 0.83849243
0.38707012 0.67785402 0.35720621
0.61516103 0.69785172 0.27433917
0.57691555 0.69113416 0.51240856
0.33944575 0.71142026 0.61607355
position of ions in cartesian coordinates (Angst):
4.68325920 2.36425430 4.75941930
5.43287450 4.74618140 3.74459460
3.31272590 3.75694860 6.61781300
2.80386980 6.34362130 6.00016850
3.29671340 2.43881190 5.63792110
5.95693890 3.30677970 4.31684080
2.66782630 5.17389760 7.14549230
5.29210850 6.38577640 3.80277780
3.23166030 1.22652020 6.49556360
2.13222690 2.51817520 4.71371240
6.66318750 2.60287040 3.21699550
6.82686550 3.54574100 5.50358710
1.21274150 4.96735670 7.37049460
3.40193840 5.56564340 8.38492430
3.87070120 6.77854020 3.57206210
6.15161030 6.97851720 2.74339170
5.76915550 6.91134160 5.12408560
3.39445750 7.11420260 6.16073550
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3679580E+03 (-0.1429383E+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 = 910.42682868
-Hartree energ DENC = -2704.96366961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90853518
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00308645
eigenvalues EBANDS = -270.13537803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.95804777 eV
energy without entropy = 367.96113421 energy(sigma->0) = 367.95907658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633111E+03 (-0.3485681E+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 = 910.42682868
-Hartree energ DENC = -2704.96366961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90853518
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00442515
eigenvalues EBANDS = -633.45395251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.64698488 eV
energy without entropy = 4.64255973 energy(sigma->0) = 4.64550983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003199E+03 (-0.9998504E+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 = 910.42682868
-Hartree energ DENC = -2704.96366961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90853518
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01903322
eigenvalues EBANDS = -733.78847080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67292534 eV
energy without entropy = -95.69195856 energy(sigma->0) = -95.67926975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4478383E+01 (-0.4468342E+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 = 910.42682868
-Hartree energ DENC = -2704.96366961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90853518
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02735384
eigenvalues EBANDS = -738.27517430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15130822 eV
energy without entropy = -100.17866206 energy(sigma->0) = -100.16042617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8691943E-01 (-0.8687747E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6697209 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2704.96366961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90853518
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688303
eigenvalues EBANDS = -738.36162292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23822765 eV
energy without entropy = -100.26511068 energy(sigma->0) = -100.24718866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8591125E+01 (-0.3092163E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1089562 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2807.89116203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63780220
PAW double counting = 3108.91477866 -3047.32778090
entropy T*S EENTRO = 0.02043552
eigenvalues EBANDS = -632.06315584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64710252 eV
energy without entropy = -91.66753804 energy(sigma->0) = -91.65391436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8262190E+00 (-0.1814444E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0219086 magnetization
Broyden mixing:
rms(total) = 0.48351E+00 rms(broyden)= 0.48345E+00
rms(prec ) = 0.59115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1361 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2834.20159902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72243304
PAW double counting = 4740.68454877 -4679.21376958
entropy T*S EENTRO = 0.01963071
eigenvalues EBANDS = -606.89410728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82088349 eV
energy without entropy = -90.84051420 energy(sigma->0) = -90.82742706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3880309E+00 (-0.5634001E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0448334 magnetization
Broyden mixing:
rms(total) = 0.16842E+00 rms(broyden)= 0.16841E+00
rms(prec ) = 0.23069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2053 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2849.38069335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96123216
PAW double counting = 5455.89948187 -5394.43129106
entropy T*S EENTRO = 0.01891428
eigenvalues EBANDS = -592.56247638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43285262 eV
energy without entropy = -90.45176689 energy(sigma->0) = -90.43915737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8948120E-01 (-0.1401993E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0482921 magnetization
Broyden mixing:
rms(total) = 0.43549E-01 rms(broyden)= 0.43526E-01
rms(prec ) = 0.87461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.3560 1.1097 1.1097 1.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2865.63163435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99621082
PAW double counting = 5766.22596671 -5704.81324132
entropy T*S EENTRO = 0.01881285
eigenvalues EBANDS = -577.20146600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34337142 eV
energy without entropy = -90.36218427 energy(sigma->0) = -90.34964237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6478338E-02 (-0.4512177E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0374740 magnetization
Broyden mixing:
rms(total) = 0.31788E-01 rms(broyden)= 0.31775E-01
rms(prec ) = 0.55227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.2723 2.2723 0.9012 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2874.34120868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35658215
PAW double counting = 5799.60827281 -5738.20877207
entropy T*S EENTRO = 0.01854893
eigenvalues EBANDS = -568.83229609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33689308 eV
energy without entropy = -90.35544201 energy(sigma->0) = -90.34307606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3574286E-02 (-0.6937930E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0392693 magnetization
Broyden mixing:
rms(total) = 0.15493E-01 rms(broyden)= 0.15491E-01
rms(prec ) = 0.34282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.6943 1.9934 1.0783 1.0783 1.2079 1.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2875.80040728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32887682
PAW double counting = 5750.46376001 -5689.03289165
entropy T*S EENTRO = 0.01847879
eigenvalues EBANDS = -567.38026392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34046737 eV
energy without entropy = -90.35894616 energy(sigma->0) = -90.34662696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3303262E-02 (-0.6863493E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0434847 magnetization
Broyden mixing:
rms(total) = 0.12509E-01 rms(broyden)= 0.12499E-01
rms(prec ) = 0.23274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.6543 2.6543 0.9592 1.1450 1.1450 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2878.21843522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39515071
PAW double counting = 5746.25383123 -5684.80922017
entropy T*S EENTRO = 0.01850791
eigenvalues EBANDS = -565.04558495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34377063 eV
energy without entropy = -90.36227854 energy(sigma->0) = -90.34993993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3019219E-02 (-0.1171605E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0432364 magnetization
Broyden mixing:
rms(total) = 0.81503E-02 rms(broyden)= 0.81497E-02
rms(prec ) = 0.15229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
3.5760 2.4572 2.1445 0.9307 1.0871 1.0871 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2879.06813939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37386415
PAW double counting = 5724.38073467 -5662.93094016
entropy T*S EENTRO = 0.01842563
eigenvalues EBANDS = -564.18271463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34678985 eV
energy without entropy = -90.36521547 energy(sigma->0) = -90.35293172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3012904E-02 (-0.1669519E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0413542 magnetization
Broyden mixing:
rms(total) = 0.59456E-02 rms(broyden)= 0.59416E-02
rms(prec ) = 0.95233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
4.3966 2.5160 2.3903 1.1479 1.1479 1.0615 0.8934 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2880.63067567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41635211
PAW double counting = 5739.41842940 -5677.97055865
entropy T*S EENTRO = 0.01834272
eigenvalues EBANDS = -562.66367252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34980275 eV
energy without entropy = -90.36814547 energy(sigma->0) = -90.35591699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2564763E-02 (-0.5638827E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0405879 magnetization
Broyden mixing:
rms(total) = 0.39002E-02 rms(broyden)= 0.38984E-02
rms(prec ) = 0.58006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
5.2160 2.6897 2.2469 1.4345 1.0519 1.0519 1.0898 1.0898 0.9081 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.08382152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42421046
PAW double counting = 5742.11380695 -5680.66849089
entropy T*S EENTRO = 0.01834886
eigenvalues EBANDS = -562.21840124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35236751 eV
energy without entropy = -90.37071637 energy(sigma->0) = -90.35848380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1054214E-02 (-0.4080739E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0419095 magnetization
Broyden mixing:
rms(total) = 0.32467E-02 rms(broyden)= 0.32445E-02
rms(prec ) = 0.46090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
5.7363 2.8888 2.5771 1.7176 1.1286 1.1286 1.0419 1.0419 0.8966 0.9780
0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.01949753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41247545
PAW double counting = 5737.46007359 -5676.01134106
entropy T*S EENTRO = 0.01833955
eigenvalues EBANDS = -562.27545160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35342173 eV
energy without entropy = -90.37176128 energy(sigma->0) = -90.35953491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.9457518E-03 (-0.1517088E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0421739 magnetization
Broyden mixing:
rms(total) = 0.18429E-02 rms(broyden)= 0.18424E-02
rms(prec ) = 0.24693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
6.3415 3.0290 2.5242 2.0405 1.0043 1.0043 1.1165 1.1165 1.1538 0.9341
0.9341 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.11043702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41264205
PAW double counting = 5739.00448327 -5677.55567025
entropy T*S EENTRO = 0.01832320
eigenvalues EBANDS = -562.18568859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35436748 eV
energy without entropy = -90.37269068 energy(sigma->0) = -90.36047521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2515247E-03 (-0.6984254E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0420118 magnetization
Broyden mixing:
rms(total) = 0.11124E-02 rms(broyden)= 0.11114E-02
rms(prec ) = 0.15041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
6.9103 3.6836 2.5961 2.1903 1.4947 0.9803 0.9803 1.1072 1.1072 1.0822
1.0822 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.07472306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41017892
PAW double counting = 5739.11240551 -5677.66328979
entropy T*S EENTRO = 0.01831507
eigenvalues EBANDS = -562.21948552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35461900 eV
energy without entropy = -90.37293407 energy(sigma->0) = -90.36072403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1878279E-03 (-0.1721276E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0418654 magnetization
Broyden mixing:
rms(total) = 0.53732E-03 rms(broyden)= 0.53717E-03
rms(prec ) = 0.73672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
7.4061 3.9611 2.6574 2.3944 1.7905 0.9962 0.9962 1.1275 1.1275 1.0429
1.0429 0.9852 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.07433468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41034310
PAW double counting = 5739.78456357 -5678.33571812
entropy T*S EENTRO = 0.01830538
eigenvalues EBANDS = -562.21994596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35480683 eV
energy without entropy = -90.37311221 energy(sigma->0) = -90.36090863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8119434E-04 (-0.1549359E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0417004 magnetization
Broyden mixing:
rms(total) = 0.39581E-03 rms(broyden)= 0.39552E-03
rms(prec ) = 0.51422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
7.6422 4.2905 2.6985 2.3389 1.6522 1.6522 1.0115 1.0115 1.2277 1.2277
1.1122 1.1122 0.9138 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.06932270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41065646
PAW double counting = 5740.12110108 -5678.67252827
entropy T*S EENTRO = 0.01830713
eigenvalues EBANDS = -562.22508160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35488803 eV
energy without entropy = -90.37319516 energy(sigma->0) = -90.36099040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3119130E-04 (-0.3994946E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0417420 magnetization
Broyden mixing:
rms(total) = 0.18985E-03 rms(broyden)= 0.18980E-03
rms(prec ) = 0.24217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.7383 4.4576 2.5482 2.5482 2.2225 1.8105 1.0064 1.0064 1.1840 1.1840
1.0543 1.0543 0.9226 0.9226 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.05392435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40981152
PAW double counting = 5739.74468293 -5678.29608386
entropy T*S EENTRO = 0.01831452
eigenvalues EBANDS = -562.23969984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35491922 eV
energy without entropy = -90.37323374 energy(sigma->0) = -90.36102406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1029522E-04 (-0.2374691E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0417830 magnetization
Broyden mixing:
rms(total) = 0.17165E-03 rms(broyden)= 0.17158E-03
rms(prec ) = 0.21710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
7.7725 4.7426 2.7140 2.7140 1.8836 1.7911 1.2355 1.2355 1.0221 1.0221
1.1073 1.1073 1.0202 1.0202 0.9208 0.9208 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.05152484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40967515
PAW double counting = 5739.49116269 -5678.04256394
entropy T*S EENTRO = 0.01831340
eigenvalues EBANDS = -562.24197185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35492951 eV
energy without entropy = -90.37324291 energy(sigma->0) = -90.36103398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1922528E-05 (-0.1116011E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0417830 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.42682868
-Hartree energ DENC = -2881.05070381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40965779
PAW double counting = 5739.36698214 -5677.91833824
entropy T*S EENTRO = 0.01830887
eigenvalues EBANDS = -562.24281806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35493144 eV
energy without entropy = -90.37324031 energy(sigma->0) = -90.36103439
--------------------------------------------------------------------------------------------------------
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 -79.6527 2 -79.6308 3 -79.6567 4 -79.7030 5 -93.1224
6 -93.0631 7 -92.9962 8 -92.6996 9 -39.6911 10 -39.6583
11 -39.6281 12 -39.6016 13 -39.5403 14 -39.6552 15 -39.5879
16 -39.5847 17 -39.7226 18 -43.9024
E-fermi : -5.7462 XC(G=0): -2.6453 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2289 2.00000
2 -24.0044 2.00000
3 -23.6314 2.00000
4 -23.3176 2.00000
5 -14.0449 2.00000
6 -13.4219 2.00000
7 -12.5726 2.00000
8 -11.5394 2.00000
9 -10.4927 2.00000
10 -9.8573 2.00000
11 -9.4414 2.00000
12 -9.3319 2.00000
13 -8.9421 2.00000
14 -8.5869 2.00000
15 -8.4964 2.00000
16 -8.1964 2.00000
17 -7.8213 2.00000
18 -7.5818 2.00000
19 -7.1175 2.00000
20 -6.9141 2.00000
21 -6.8324 2.00000
22 -6.4217 2.00002
23 -6.2865 2.00090
24 -6.1234 2.02271
25 -5.9051 1.97731
26 -0.0342 0.00000
27 0.0832 0.00000
28 0.5893 0.00000
29 0.6363 0.00000
30 0.7160 0.00000
31 1.1924 0.00000
32 1.3541 0.00000
33 1.5172 0.00000
34 1.5833 0.00000
35 1.7813 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0049 2.00000
3 -23.6319 2.00000
4 -23.3182 2.00000
5 -14.0451 2.00000
6 -13.4222 2.00000
7 -12.5731 2.00000
8 -11.5399 2.00000
9 -10.4921 2.00000
10 -9.8576 2.00000
11 -9.4430 2.00000
12 -9.3329 2.00000
13 -8.9421 2.00000
14 -8.5874 2.00000
15 -8.4960 2.00000
16 -8.1966 2.00000
17 -7.8223 2.00000
18 -7.5823 2.00000
19 -7.1197 2.00000
20 -6.9155 2.00000
21 -6.8338 2.00000
22 -6.4231 2.00002
23 -6.2878 2.00087
24 -6.1186 2.02432
25 -5.9097 1.98882
26 0.0257 0.00000
27 0.1693 0.00000
28 0.5262 0.00000
29 0.6994 0.00000
30 0.7609 0.00000
31 0.9562 0.00000
32 1.2955 0.00000
33 1.4687 0.00000
34 1.6336 0.00000
35 1.7409 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0049 2.00000
3 -23.6318 2.00000
4 -23.3182 2.00000
5 -14.0444 2.00000
6 -13.4219 2.00000
7 -12.5752 2.00000
8 -11.5401 2.00000
9 -10.4893 2.00000
10 -9.8568 2.00000
11 -9.4411 2.00000
12 -9.3369 2.00000
13 -8.9416 2.00000
14 -8.5870 2.00000
15 -8.5007 2.00000
16 -8.1979 2.00000
17 -7.8237 2.00000
18 -7.5812 2.00000
19 -7.1183 2.00000
20 -6.9125 2.00000
21 -6.8293 2.00000
22 -6.4269 2.00002
23 -6.2858 2.00091
24 -6.1238 2.02256
25 -5.8993 1.96128
26 -0.0478 0.00000
27 0.1257 0.00000
28 0.5090 0.00000
29 0.6433 0.00000
30 0.9835 0.00000
31 1.0025 0.00000
32 1.1232 0.00000
33 1.5364 0.00000
34 1.5876 0.00000
35 1.6737 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0049 2.00000
3 -23.6318 2.00000
4 -23.3181 2.00000
5 -14.0452 2.00000
6 -13.4221 2.00000
7 -12.5732 2.00000
8 -11.5401 2.00000
9 -10.4925 2.00000
10 -9.8580 2.00000
11 -9.4428 2.00000
12 -9.3318 2.00000
13 -8.9422 2.00000
14 -8.5869 2.00000
15 -8.4967 2.00000
16 -8.1967 2.00000
17 -7.8225 2.00000
18 -7.5827 2.00000
19 -7.1201 2.00000
20 -6.9120 2.00000
21 -6.8335 2.00000
22 -6.4233 2.00002
23 -6.2873 2.00088
24 -6.1240 2.02250
25 -5.9064 1.98071
26 0.0363 0.00000
27 0.1557 0.00000
28 0.5074 0.00000
29 0.6902 0.00000
30 0.7124 0.00000
31 1.0629 0.00000
32 1.2487 0.00000
33 1.4928 0.00000
34 1.6130 0.00000
35 1.6983 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2293 2.00000
2 -24.0050 2.00000
3 -23.6319 2.00000
4 -23.3181 2.00000
5 -14.0444 2.00000
6 -13.4219 2.00000
7 -12.5753 2.00000
8 -11.5399 2.00000
9 -10.4884 2.00000
10 -9.8567 2.00000
11 -9.4423 2.00000
12 -9.3375 2.00000
13 -8.9410 2.00000
14 -8.5869 2.00000
15 -8.4999 2.00000
16 -8.1974 2.00000
17 -7.8242 2.00000
18 -7.5810 2.00000
19 -7.1194 2.00000
20 -6.9135 2.00000
21 -6.8298 2.00000
22 -6.4275 2.00002
23 -6.2866 2.00090
24 -6.1181 2.02451
25 -5.9033 1.97259
26 -0.0126 0.00000
27 0.1976 0.00000
28 0.5777 0.00000
29 0.6681 0.00000
30 0.8406 0.00000
31 1.0720 0.00000
32 1.1869 0.00000
33 1.3411 0.00000
34 1.5267 0.00000
35 1.6002 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2292 2.00000
2 -24.0049 2.00000
3 -23.6318 2.00000
4 -23.3183 2.00000
5 -14.0444 2.00000
6 -13.4218 2.00000
7 -12.5753 2.00000
8 -11.5403 2.00000
9 -10.4888 2.00000
10 -9.8573 2.00000
11 -9.4421 2.00000
12 -9.3364 2.00000
13 -8.9411 2.00000
14 -8.5864 2.00000
15 -8.5007 2.00000
16 -8.1975 2.00000
17 -7.8243 2.00000
18 -7.5814 2.00000
19 -7.1198 2.00000
20 -6.9099 2.00000
21 -6.8295 2.00000
22 -6.4279 2.00002
23 -6.2861 2.00091
24 -6.1236 2.02264
25 -5.8995 1.96188
26 0.0140 0.00000
27 0.1807 0.00000
28 0.4789 0.00000
29 0.6904 0.00000
30 0.8342 0.00000
31 1.0422 0.00000
32 1.2055 0.00000
33 1.4068 0.00000
34 1.5356 0.00000
35 1.7018 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0049 2.00000
3 -23.6317 2.00000
4 -23.3182 2.00000
5 -14.0451 2.00000
6 -13.4221 2.00000
7 -12.5733 2.00000
8 -11.5400 2.00000
9 -10.4916 2.00000
10 -9.8579 2.00000
11 -9.4438 2.00000
12 -9.3323 2.00000
13 -8.9416 2.00000
14 -8.5869 2.00000
15 -8.4957 2.00000
16 -8.1964 2.00000
17 -7.8231 2.00000
18 -7.5825 2.00000
19 -7.1216 2.00000
20 -6.9129 2.00000
21 -6.8338 2.00000
22 -6.4239 2.00002
23 -6.2880 2.00087
24 -6.1183 2.02442
25 -5.9102 1.98996
26 0.0546 0.00000
27 0.2409 0.00000
28 0.5835 0.00000
29 0.6599 0.00000
30 0.8425 0.00000
31 0.9728 0.00000
32 1.2214 0.00000
33 1.3341 0.00000
34 1.4744 0.00000
35 1.6842 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2290 2.00000
2 -24.0044 2.00000
3 -23.6314 2.00000
4 -23.3178 2.00000
5 -14.0443 2.00000
6 -13.4216 2.00000
7 -12.5751 2.00000
8 -11.5397 2.00000
9 -10.4877 2.00000
10 -9.8568 2.00000
11 -9.4429 2.00000
12 -9.3367 2.00000
13 -8.9401 2.00000
14 -8.5858 2.00000
15 -8.4993 2.00000
16 -8.1969 2.00000
17 -7.8244 2.00000
18 -7.5806 2.00000
19 -7.1208 2.00000
20 -6.9106 2.00000
21 -6.8290 2.00000
22 -6.4281 2.00002
23 -6.2863 2.00090
24 -6.1174 2.02473
25 -5.9030 1.97177
26 0.0374 0.00000
27 0.2404 0.00000
28 0.5747 0.00000
29 0.6089 0.00000
30 0.9369 0.00000
31 1.1271 0.00000
32 1.1882 0.00000
33 1.3426 0.00000
34 1.4994 0.00000
35 1.6634 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
13.672 -16.752 -0.047 -0.021 0.006 0.060 0.027 -0.007
-16.752 20.555 0.060 0.027 -0.008 -0.076 -0.034 0.009
-0.047 0.060 -10.246 0.012 -0.037 12.656 -0.016 0.049
-0.021 0.027 0.012 -10.245 0.061 -0.016 12.655 -0.081
0.006 -0.008 -0.037 0.061 -10.336 0.049 -0.081 12.776
0.060 -0.076 12.656 -0.016 0.049 -15.551 0.021 -0.066
0.027 -0.034 -0.016 12.655 -0.081 0.021 -15.550 0.109
-0.007 0.009 0.049 -0.081 12.776 -0.066 0.109 -15.713
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.072 -0.020 0.067 0.029 -0.008
0.571 0.140 0.154 0.068 -0.019 0.031 0.014 -0.004
0.166 0.154 2.275 -0.024 0.073 0.285 -0.016 0.051
0.072 0.068 -0.024 2.287 -0.120 -0.016 0.286 -0.084
-0.020 -0.019 0.073 -0.120 2.450 0.051 -0.084 0.407
0.067 0.031 0.285 -0.016 0.051 0.040 -0.005 0.014
0.029 0.014 -0.016 0.286 -0.084 -0.005 0.041 -0.023
-0.008 -0.004 0.051 -0.084 0.407 0.014 -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 -29.23124 1071.33858 -131.68262 -53.99769 -42.49639 -589.19750
Hartree 733.65931 1462.31539 685.08997 -58.91928 -29.59339 -434.63814
E(xc) -204.31545 -203.36757 -204.43716 0.10237 0.02879 -0.25905
Local -1290.52229 -3078.07336 -1149.02576 121.50146 73.27034 1015.61690
n-local 17.23146 16.69621 15.96636 0.44301 -0.54345 -0.24089
augment 7.56141 5.98963 8.21163 -0.64992 -0.04130 0.23904
Kinetic 754.82777 714.44364 765.88975 -8.58853 -1.31595 7.89690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2559642 -3.1244078 -2.4547738 -0.1085890 -0.6913565 -0.5827324
in kB -5.2166321 -5.0058554 -3.9329829 -0.1739789 -1.1076757 -0.9336407
external PRESSURE = -4.7184901 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.190E+03 0.616E+02 0.389E+02 -.209E+03 -.702E+02 -.244E+01 0.194E+02 0.865E+01 -.446E-04 -.627E-03 0.177E-03
-.528E+02 -.432E+02 0.135E+03 0.453E+02 0.392E+02 -.148E+03 0.751E+01 0.401E+01 0.130E+02 0.271E-03 0.175E-03 -.961E-04
0.192E+02 0.534E+02 -.139E+03 -.647E+01 -.553E+02 0.148E+03 -.127E+02 0.183E+01 -.920E+01 -.315E-04 -.237E-03 0.339E-03
0.102E+03 -.144E+03 0.421E+02 -.123E+03 0.137E+03 -.713E+02 0.218E+02 0.767E+01 0.292E+02 -.195E-03 0.466E-03 0.909E-04
0.115E+03 0.135E+03 -.553E+01 -.118E+03 -.137E+03 0.535E+01 0.277E+01 0.215E+01 0.244E+00 -.245E-03 -.214E-03 0.258E-03
-.165E+03 0.634E+02 0.242E+02 0.169E+03 -.639E+02 -.239E+02 -.351E+01 0.541E+00 -.345E+00 0.578E-03 -.860E-03 0.332E-03
0.835E+02 -.364E+02 -.150E+03 -.853E+02 0.382E+02 0.153E+03 0.171E+01 -.202E+01 -.245E+01 -.322E-04 0.240E-03 -.657E-04
-.285E+02 -.144E+03 0.463E+02 0.283E+02 0.148E+03 -.467E+02 0.135E+00 -.371E+01 0.397E+00 -.395E-04 0.116E-02 0.496E-04
0.112E+02 0.423E+02 -.267E+02 -.113E+02 -.450E+02 0.285E+02 0.139E+00 0.258E+01 -.185E+01 -.296E-04 -.686E-04 0.239E-04
0.448E+02 0.137E+02 0.277E+02 -.473E+02 -.136E+02 -.297E+02 0.247E+01 -.172E+00 0.197E+01 -.409E-04 -.436E-04 0.345E-04
-.333E+02 0.256E+02 0.348E+02 0.349E+02 -.272E+02 -.372E+02 -.152E+01 0.151E+01 0.239E+01 0.777E-04 -.124E-03 -.443E-04
-.430E+02 0.150E+01 -.309E+02 0.449E+02 -.102E+01 0.334E+02 -.183E+01 -.506E+00 -.251E+01 0.996E-04 -.422E-04 0.918E-04
0.486E+02 0.921E+00 -.205E+02 -.517E+02 -.137E+01 0.210E+02 0.312E+01 0.421E+00 -.471E+00 -.438E-04 -.989E-05 0.262E-04
-.118E+02 -.151E+02 -.468E+02 0.133E+02 0.159E+02 0.494E+02 -.154E+01 -.798E+00 -.261E+01 0.135E-04 0.295E-04 0.463E-04
0.283E+02 -.254E+02 0.242E+02 -.312E+02 0.262E+02 -.247E+02 0.301E+01 -.794E+00 0.459E+00 -.289E-04 0.121E-03 0.265E-05
-.245E+02 -.257E+02 0.307E+02 0.263E+02 0.270E+02 -.330E+02 -.180E+01 -.125E+01 0.223E+01 0.284E-04 0.122E-03 -.451E-04
-.249E+02 -.289E+02 -.242E+02 0.258E+02 0.299E+02 0.269E+02 -.101E+01 -.106E+01 -.263E+01 0.955E-06 0.118E-03 0.571E-04
-.432E+02 -.867E+02 -.182E+02 0.475E+02 0.924E+02 0.192E+02 -.466E+01 -.629E+01 -.108E+01 -.140E-03 -.116E-03 -.156E-04
-----------------------------------------------------------------------------------------------
-.117E+02 -.236E+02 -.354E+02 -.142E-13 -.284E-13 0.959E-13 0.117E+02 0.235E+02 0.354E+02 0.198E-03 0.959E-04 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68326 2.36425 4.75942 -0.026935 -0.004656 0.023314
5.43287 4.74618 3.74459 -0.045997 0.087386 -0.027641
3.31273 3.75695 6.61781 0.038337 -0.001013 0.004404
2.80387 6.34362 6.00017 0.391536 0.816304 -0.041908
3.29671 2.43881 5.63792 -0.017044 0.088471 0.069995
5.95694 3.30678 4.31684 -0.016516 0.037560 -0.004645
2.66783 5.17390 7.14549 -0.088521 -0.261630 0.255159
5.29211 6.38578 3.80278 -0.012581 0.017267 -0.069901
3.23166 1.22652 6.49556 0.014194 -0.039871 -0.014408
2.13223 2.51818 4.71371 0.002012 -0.019321 -0.030467
6.66319 2.60287 3.21700 0.018221 -0.036309 0.030725
6.82687 3.54574 5.50359 0.030639 -0.026920 -0.007317
1.21274 4.96736 7.37049 0.003042 -0.025527 0.042578
3.40194 5.56564 8.38492 -0.036025 -0.012826 -0.037076
3.87070 6.77854 3.57206 0.127779 -0.015980 -0.022317
6.15161 6.97852 2.74339 0.060379 0.024617 -0.070573
5.76916 6.91134 5.12409 -0.069030 -0.025964 -0.000466
3.39446 7.11420 6.16074 -0.373492 -0.601589 -0.099454
-----------------------------------------------------------------------------------
total drift: -0.009048 -0.028404 0.004647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3549314362 eV
energy without entropy= -90.3732403077 energy(sigma->0) = -90.36103439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.244 2.945 0.010 4.200
5 0.671 0.957 0.307 1.935
6 0.671 0.959 0.309 1.939
7 0.673 0.965 0.305 1.944
8 0.686 0.976 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 161.386
User time (sec): 160.054
System time (sec): 1.332
Elapsed time (sec): 161.690
Maximum memory used (kb): 889352.
Average memory used (kb): N/A
Minor page faults: 181329
Major page faults: 0
Voluntary context switches: 4763