iterations/neb0_image04_iter57_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 23:08:03
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 0.226 0.482- 5 1.64 6 1.66
2 0.521 0.478 0.400- 6 1.65 8 1.65
3 0.331 0.368 0.667- 7 1.64 5 1.64
4 0.337 0.610 0.578- 18 0.97 7 1.63
5 0.331 0.234 0.573- 9 1.48 10 1.50 3 1.64 1 1.64
6 0.587 0.332 0.438- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.278 0.520 0.700- 14 1.48 13 1.49 4 1.63 3 1.64
8 0.522 0.643 0.405- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.331 0.118 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.50
11 0.654 0.270 0.320- 6 1.50
12 0.687 0.347 0.551- 6 1.51
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.829- 7 1.48
15 0.396 0.725 0.397- 8 1.50
16 0.579 0.685 0.275- 8 1.48
17 0.600 0.692 0.523- 8 1.50
18 0.309 0.697 0.545- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467739260 0.226417890 0.482107410
0.521364700 0.478332950 0.400249740
0.330521200 0.368438460 0.667340750
0.336701730 0.610182450 0.578143030
0.330697020 0.234292920 0.572570610
0.587438990 0.332433240 0.438342240
0.277743350 0.520248870 0.700387860
0.521943460 0.643361340 0.404785270
0.331354910 0.118460600 0.665081290
0.212744450 0.233316960 0.480681500
0.654069050 0.270391270 0.319586000
0.686727700 0.347145020 0.550948520
0.128927270 0.527196180 0.702881110
0.338827310 0.563685210 0.828580290
0.395665050 0.724615620 0.396841890
0.578627880 0.684984400 0.274781830
0.599925130 0.692169060 0.523094820
0.309067660 0.696845520 0.544653840
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)
0.46773926 0.22641789 0.48210741
0.52136470 0.47833295 0.40024974
0.33052120 0.36843846 0.66734075
0.33670173 0.61018245 0.57814303
0.33069702 0.23429292 0.57257061
0.58743899 0.33243324 0.43834224
0.27774335 0.52024887 0.70038786
0.52194346 0.64336134 0.40478527
0.33135491 0.11846060 0.66508129
0.21274445 0.23331696 0.48068150
0.65406905 0.27039127 0.31958600
0.68672770 0.34714502 0.55094852
0.12892727 0.52719618 0.70288111
0.33882731 0.56368521 0.82858029
0.39566505 0.72461562 0.39684189
0.57862788 0.68498440 0.27478183
0.59992513 0.69216906 0.52309482
0.30906766 0.69684552 0.54465384
position of ions in cartesian coordinates (Angst):
4.67739260 2.26417890 4.82107410
5.21364700 4.78332950 4.00249740
3.30521200 3.68438460 6.67340750
3.36701730 6.10182450 5.78143030
3.30697020 2.34292920 5.72570610
5.87438990 3.32433240 4.38342240
2.77743350 5.20248870 7.00387860
5.21943460 6.43361340 4.04785270
3.31354910 1.18460600 6.65081290
2.12744450 2.33316960 4.80681500
6.54069050 2.70391270 3.19586000
6.86727700 3.47145020 5.50948520
1.28927270 5.27196180 7.02881110
3.38827310 5.63685210 8.28580290
3.95665050 7.24615620 3.96841890
5.78627880 6.84984400 2.74781830
5.99925130 6.92169060 5.23094820
3.09067660 6.96845520 5.44653840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4066 (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) : 0.3710640E+03 (-0.1431524E+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 = 1056.80941207
-Hartree energ DENC = -2849.31612551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28140818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00838884
eigenvalues EBANDS = -269.42712903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.06399487 eV
energy without entropy = 371.07238371 energy(sigma->0) = 371.06679115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3666136E+03 (-0.3539561E+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 = 1056.80941207
-Hartree energ DENC = -2849.31612551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28140818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00340508
eigenvalues EBANDS = -636.05253357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.45038425 eV
energy without entropy = 4.44697916 energy(sigma->0) = 4.44924922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9961007E+02 (-0.9928318E+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 = 1056.80941207
-Hartree energ DENC = -2849.31612551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28140818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02718892
eigenvalues EBANDS = -735.68638996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.15968830 eV
energy without entropy = -95.18687722 energy(sigma->0) = -95.16875128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4489062E+01 (-0.4479088E+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 = 1056.80941207
-Hartree energ DENC = -2849.31612551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28140818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03579202
eigenvalues EBANDS = -740.18405519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64875043 eV
energy without entropy = -99.68454245 energy(sigma->0) = -99.66068110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8792537E-01 (-0.8787723E-01)
number of electron 50.0000147 magnetization
augmentation part 2.6757541 magnetization
Broyden mixing:
rms(total) = 0.22186E+01 rms(broyden)= 0.22175E+01
rms(prec ) = 0.27255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -2849.31612551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28140818
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03549379
eigenvalues EBANDS = -740.27168232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73667580 eV
energy without entropy = -99.77216959 energy(sigma->0) = -99.74850706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8493287E+01 (-0.3007508E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1221778 magnetization
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -2951.52006867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90888354
PAW double counting = 3100.46933431 -3038.87520755
entropy T*S EENTRO = 0.02551178
eigenvalues EBANDS = -634.69640502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24338835 eV
energy without entropy = -91.26890013 energy(sigma->0) = -91.25189228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8384858E+00 (-0.1774738E+00)
number of electron 50.0000120 magnetization
augmentation part 2.0320323 magnetization
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47930E+00
rms(prec ) = 0.58793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1317 1.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -2978.31438457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00273874
PAW double counting = 4726.97705400 -4665.51164660
entropy T*S EENTRO = 0.02636069
eigenvalues EBANDS = -609.02958806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40490253 eV
energy without entropy = -90.43126322 energy(sigma->0) = -90.41368943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3936121E+00 (-0.5572951E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0544672 magnetization
Broyden mixing:
rms(total) = 0.16770E+00 rms(broyden)= 0.16768E+00
rms(prec ) = 0.23229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1866 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -2993.51375112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22223127
PAW double counting = 5427.48310492 -5366.02024011
entropy T*S EENTRO = 0.02626274
eigenvalues EBANDS = -594.65346139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01129043 eV
energy without entropy = -90.03755317 energy(sigma->0) = -90.02004468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9497751E-01 (-0.1387801E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0576252 magnetization
Broyden mixing:
rms(total) = 0.44204E-01 rms(broyden)= 0.44182E-01
rms(prec ) = 0.91276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.3735 1.1063 1.1063 1.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3009.90196395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23826836
PAW double counting = 5717.49501899 -5656.08618734
entropy T*S EENTRO = 0.02268323
eigenvalues EBANDS = -579.12869548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91631292 eV
energy without entropy = -89.93899615 energy(sigma->0) = -89.92387399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9570224E-02 (-0.4859939E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0467285 magnetization
Broyden mixing:
rms(total) = 0.32931E-01 rms(broyden)= 0.32916E-01
rms(prec ) = 0.58526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
2.3788 2.3788 0.9454 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3019.17631877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61355594
PAW double counting = 5749.34776039 -5687.95227188
entropy T*S EENTRO = 0.01921446
eigenvalues EBANDS = -570.20324609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90674269 eV
energy without entropy = -89.92595715 energy(sigma->0) = -89.91314751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3765603E-02 (-0.1148459E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0525355 magnetization
Broyden mixing:
rms(total) = 0.13364E-01 rms(broyden)= 0.13358E-01
rms(prec ) = 0.32284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
2.6365 2.1967 0.9527 1.3110 1.1671 1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3020.73949076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54869466
PAW double counting = 5681.33438364 -5619.89312875
entropy T*S EENTRO = 0.01877832
eigenvalues EBANDS = -568.62430867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91050830 eV
energy without entropy = -89.92928662 energy(sigma->0) = -89.91676774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2051573E-02 (-0.3267817E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0527681 magnetization
Broyden mixing:
rms(total) = 0.11519E-01 rms(broyden)= 0.11517E-01
rms(prec ) = 0.22715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
2.8553 2.6433 0.9354 1.2591 1.2591 1.1827 1.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3023.51039787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64451956
PAW double counting = 5692.78814259 -5631.34332901
entropy T*S EENTRO = 0.01826877
eigenvalues EBANDS = -565.95432718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91255987 eV
energy without entropy = -89.93082864 energy(sigma->0) = -89.91864946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4306681E-02 (-0.2250714E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0502985 magnetization
Broyden mixing:
rms(total) = 0.64044E-02 rms(broyden)= 0.64012E-02
rms(prec ) = 0.12698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
4.1162 2.4740 2.2939 0.9434 1.0992 1.0992 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3025.12979944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65647457
PAW double counting = 5684.12584259 -5622.67746199
entropy T*S EENTRO = 0.01735437
eigenvalues EBANDS = -564.35383991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91686655 eV
energy without entropy = -89.93422092 energy(sigma->0) = -89.92265134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2945728E-02 (-0.9332074E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0502861 magnetization
Broyden mixing:
rms(total) = 0.49907E-02 rms(broyden)= 0.49895E-02
rms(prec ) = 0.81705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
4.5109 2.5410 2.2948 1.1496 1.1496 1.0270 0.9031 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.14653440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67849151
PAW double counting = 5691.04770003 -5629.59688257
entropy T*S EENTRO = 0.01722786
eigenvalues EBANDS = -563.36437797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91981228 eV
energy without entropy = -89.93704014 energy(sigma->0) = -89.92555490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2213940E-02 (-0.4165039E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0506486 magnetization
Broyden mixing:
rms(total) = 0.23821E-02 rms(broyden)= 0.23806E-02
rms(prec ) = 0.45990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
5.6185 2.7188 2.1325 1.7180 1.1573 1.1573 0.9716 0.9054 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.29489956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67436434
PAW double counting = 5687.90673024 -5626.45737015
entropy T*S EENTRO = 0.01738007
eigenvalues EBANDS = -563.21279442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92202622 eV
energy without entropy = -89.93940628 energy(sigma->0) = -89.92781957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1583406E-02 (-0.2343321E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0512835 magnetization
Broyden mixing:
rms(total) = 0.26308E-02 rms(broyden)= 0.26299E-02
rms(prec ) = 0.37815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.0923 2.9715 2.5238 1.8272 1.1417 1.1417 1.1356 0.9817 0.9262 1.0312
1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.26925881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66391321
PAW double counting = 5686.96818853 -5625.51818504
entropy T*S EENTRO = 0.01741280
eigenvalues EBANDS = -563.23024358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92360962 eV
energy without entropy = -89.94102242 energy(sigma->0) = -89.92941389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6733097E-03 (-0.6195064E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0511151 magnetization
Broyden mixing:
rms(total) = 0.15411E-02 rms(broyden)= 0.15409E-02
rms(prec ) = 0.21358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
6.6402 3.1345 2.3707 2.3707 1.4657 1.0979 1.0979 1.1531 1.1531 1.1048
0.9226 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.35285046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66622161
PAW double counting = 5689.24013357 -5627.79099079
entropy T*S EENTRO = 0.01735060
eigenvalues EBANDS = -563.14871073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92428293 eV
energy without entropy = -89.94163353 energy(sigma->0) = -89.93006646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4798446E-03 (-0.1344023E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0508417 magnetization
Broyden mixing:
rms(total) = 0.13989E-02 rms(broyden)= 0.13979E-02
rms(prec ) = 0.17877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.0746 3.6925 2.5118 2.2147 1.1262 1.1262 1.3030 0.9242 0.9242 1.1234
1.1234 1.0464 1.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.31600252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66365345
PAW double counting = 5690.14938344 -5628.70006190
entropy T*S EENTRO = 0.01728549
eigenvalues EBANDS = -563.18358400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92476278 eV
energy without entropy = -89.94204826 energy(sigma->0) = -89.93052461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3300266E-04 (-0.9795654E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0509087 magnetization
Broyden mixing:
rms(total) = 0.75560E-03 rms(broyden)= 0.75554E-03
rms(prec ) = 0.99294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
7.3842 3.8162 2.5549 2.3199 1.6728 1.3088 1.3088 1.1008 1.1008 1.1288
1.1288 1.0214 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.30460221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66281176
PAW double counting = 5689.86237638 -5628.41298441
entropy T*S EENTRO = 0.01732663
eigenvalues EBANDS = -563.19428719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92479578 eV
energy without entropy = -89.94212241 energy(sigma->0) = -89.93057132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1010295E-03 (-0.4366842E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0510203 magnetization
Broyden mixing:
rms(total) = 0.80101E-03 rms(broyden)= 0.80011E-03
rms(prec ) = 0.10215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.6628 4.3579 2.6155 2.6155 1.9380 1.1155 1.1155 0.9736 0.9736 1.2271
1.1409 1.1409 0.9234 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.29511666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66281336
PAW double counting = 5689.87814460 -5628.42870422
entropy T*S EENTRO = 0.01736967
eigenvalues EBANDS = -563.20396681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92489681 eV
energy without entropy = -89.94226648 energy(sigma->0) = -89.93068670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2520597E-04 (-0.5171015E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0509537 magnetization
Broyden mixing:
rms(total) = 0.36359E-03 rms(broyden)= 0.36353E-03
rms(prec ) = 0.45995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
7.6843 4.5585 2.7498 2.5523 1.9666 1.0841 1.0841 1.3724 1.0506 1.0506
1.1351 1.1351 0.9516 0.9516 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.29985899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66322345
PAW double counting = 5690.09692927 -5628.64764322
entropy T*S EENTRO = 0.01734403
eigenvalues EBANDS = -563.19947981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92492201 eV
energy without entropy = -89.94226604 energy(sigma->0) = -89.93070336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1260499E-04 (-0.8138856E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0509188 magnetization
Broyden mixing:
rms(total) = 0.25354E-03 rms(broyden)= 0.25309E-03
rms(prec ) = 0.31650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.8223 4.7051 2.8837 2.4101 2.0733 1.6148 1.0699 1.0699 1.0264 1.0264
1.1457 1.1457 1.0471 1.0471 0.9534 0.9534 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.30200188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66334046
PAW double counting = 5689.95378323 -5628.50451171
entropy T*S EENTRO = 0.01733219
eigenvalues EBANDS = -563.19744017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92493462 eV
energy without entropy = -89.94226681 energy(sigma->0) = -89.93071202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8309386E-05 (-0.1611386E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0509188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.80941207
-Hartree energ DENC = -3026.30151353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66331614
PAW double counting = 5689.80378160 -5628.35448519
entropy T*S EENTRO = 0.01732943
eigenvalues EBANDS = -563.19793464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92494293 eV
energy without entropy = -89.94227236 energy(sigma->0) = -89.93071940
--------------------------------------------------------------------------------------------------------
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 -79.5701 2 -79.5530 3 -79.7126 4 -79.9928 5 -93.0922
6 -93.1013 7 -93.1409 8 -92.6075 9 -39.6212 10 -39.6493
11 -39.5411 12 -39.5254 13 -39.7847 14 -39.6849 15 -39.5211
16 -39.1603 17 -39.4941 18 -44.2597
E-fermi : -5.6317 XC(G=0): -2.6163 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5449 2.00000
2 -23.9826 2.00000
3 -23.6321 2.00000
4 -23.2564 2.00000
5 -14.2323 2.00000
6 -13.4362 2.00000
7 -12.8318 2.00000
8 -11.5173 2.00000
9 -10.4855 2.00000
10 -10.1172 2.00000
11 -9.4073 2.00000
12 -9.3088 2.00000
13 -8.9106 2.00000
14 -8.8385 2.00000
15 -8.3158 2.00000
16 -8.2256 2.00000
17 -7.9128 2.00000
18 -7.3086 2.00000
19 -7.1811 2.00000
20 -7.0388 2.00000
21 -6.8620 2.00000
22 -6.2390 2.00015
23 -6.1958 2.00049
24 -6.0141 2.02102
25 -5.7920 1.98088
26 -0.0155 0.00000
27 0.2241 0.00000
28 0.3807 0.00000
29 0.6442 0.00000
30 0.8923 0.00000
31 1.1943 0.00000
32 1.3155 0.00000
33 1.5126 0.00000
34 1.5970 0.00000
35 1.7055 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5453 2.00000
2 -23.9832 2.00000
3 -23.6326 2.00000
4 -23.2569 2.00000
5 -14.2326 2.00000
6 -13.4366 2.00000
7 -12.8321 2.00000
8 -11.5180 2.00000
9 -10.4842 2.00000
10 -10.1182 2.00000
11 -9.4094 2.00000
12 -9.3088 2.00000
13 -8.9102 2.00000
14 -8.8382 2.00000
15 -8.3162 2.00000
16 -8.2264 2.00000
17 -7.9139 2.00000
18 -7.3093 2.00000
19 -7.1823 2.00000
20 -7.0410 2.00000
21 -6.8630 2.00000
22 -6.2406 2.00015
23 -6.1919 2.00055
24 -6.0164 2.02033
25 -5.7952 1.98879
26 0.1761 0.00000
27 0.2235 0.00000
28 0.4085 0.00000
29 0.6376 0.00000
30 0.7461 0.00000
31 0.9892 0.00000
32 1.2354 0.00000
33 1.4206 0.00000
34 1.5917 0.00000
35 1.7067 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5453 2.00000
2 -23.9830 2.00000
3 -23.6326 2.00000
4 -23.2570 2.00000
5 -14.2318 2.00000
6 -13.4367 2.00000
7 -12.8339 2.00000
8 -11.5176 2.00000
9 -10.4814 2.00000
10 -10.1179 2.00000
11 -9.4075 2.00000
12 -9.3174 2.00000
13 -8.9097 2.00000
14 -8.8376 2.00000
15 -8.3165 2.00000
16 -8.2285 2.00000
17 -7.9134 2.00000
18 -7.3106 2.00000
19 -7.1767 2.00000
20 -7.0379 2.00000
21 -6.8594 2.00000
22 -6.2356 2.00017
23 -6.1973 2.00047
24 -6.0233 2.01827
25 -5.7877 1.96951
26 -0.0204 0.00000
27 0.2860 0.00000
28 0.3369 0.00000
29 0.6539 0.00000
30 0.9915 0.00000
31 1.0178 0.00000
32 1.1933 0.00000
33 1.5552 0.00000
34 1.5922 0.00000
35 1.6572 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5454 2.00000
2 -23.9831 2.00000
3 -23.6326 2.00000
4 -23.2569 2.00000
5 -14.2326 2.00000
6 -13.4365 2.00000
7 -12.8322 2.00000
8 -11.5181 2.00000
9 -10.4852 2.00000
10 -10.1177 2.00000
11 -9.4080 2.00000
12 -9.3088 2.00000
13 -8.9116 2.00000
14 -8.8391 2.00000
15 -8.3157 2.00000
16 -8.2265 2.00000
17 -7.9142 2.00000
18 -7.3090 2.00000
19 -7.1824 2.00000
20 -7.0397 2.00000
21 -6.8616 2.00000
22 -6.2403 2.00015
23 -6.1975 2.00047
24 -6.0131 2.02135
25 -5.7933 1.98419
26 0.0899 0.00000
27 0.2157 0.00000
28 0.4116 0.00000
29 0.6037 0.00000
30 0.8030 0.00000
31 1.2014 0.00000
32 1.2698 0.00000
33 1.4440 0.00000
34 1.5642 0.00000
35 1.7050 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5453 2.00000
2 -23.9832 2.00000
3 -23.6325 2.00000
4 -23.2569 2.00000
5 -14.2318 2.00000
6 -13.4367 2.00000
7 -12.8339 2.00000
8 -11.5178 2.00000
9 -10.4799 2.00000
10 -10.1183 2.00000
11 -9.4092 2.00000
12 -9.3169 2.00000
13 -8.9088 2.00000
14 -8.8368 2.00000
15 -8.3162 2.00000
16 -8.2288 2.00000
17 -7.9140 2.00000
18 -7.3101 2.00000
19 -7.1767 2.00000
20 -7.0395 2.00000
21 -6.8597 2.00000
22 -6.2366 2.00016
23 -6.1927 2.00053
24 -6.0251 2.01776
25 -5.7904 1.97666
26 0.0989 0.00000
27 0.3176 0.00000
28 0.4284 0.00000
29 0.5757 0.00000
30 0.7962 0.00000
31 1.1535 0.00000
32 1.1805 0.00000
33 1.3450 0.00000
34 1.4593 0.00000
35 1.6261 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5452 2.00000
2 -23.9831 2.00000
3 -23.6327 2.00000
4 -23.2569 2.00000
5 -14.2318 2.00000
6 -13.4366 2.00000
7 -12.8339 2.00000
8 -11.5177 2.00000
9 -10.4808 2.00000
10 -10.1179 2.00000
11 -9.4078 2.00000
12 -9.3170 2.00000
13 -8.9103 2.00000
14 -8.8377 2.00000
15 -8.3157 2.00000
16 -8.2289 2.00000
17 -7.9139 2.00000
18 -7.3101 2.00000
19 -7.1771 2.00000
20 -7.0382 2.00000
21 -6.8583 2.00000
22 -6.2363 2.00016
23 -6.1984 2.00046
24 -6.0218 2.01871
25 -5.7883 1.97117
26 0.0208 0.00000
27 0.2487 0.00000
28 0.4514 0.00000
29 0.6761 0.00000
30 0.9040 0.00000
31 1.0371 0.00000
32 1.2990 0.00000
33 1.4004 0.00000
34 1.5051 0.00000
35 1.5651 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5454 2.00000
2 -23.9831 2.00000
3 -23.6325 2.00000
4 -23.2570 2.00000
5 -14.2326 2.00000
6 -13.4366 2.00000
7 -12.8321 2.00000
8 -11.5182 2.00000
9 -10.4837 2.00000
10 -10.1181 2.00000
11 -9.4097 2.00000
12 -9.3084 2.00000
13 -8.9107 2.00000
14 -8.8383 2.00000
15 -8.3155 2.00000
16 -8.2270 2.00000
17 -7.9145 2.00000
18 -7.3087 2.00000
19 -7.1825 2.00000
20 -7.0409 2.00000
21 -6.8619 2.00000
22 -6.2413 2.00014
23 -6.1927 2.00053
24 -6.0148 2.02082
25 -5.7959 1.99046
26 0.1966 0.00000
27 0.2499 0.00000
28 0.4839 0.00000
29 0.6447 0.00000
30 0.7942 0.00000
31 0.9726 0.00000
32 1.2222 0.00000
33 1.3612 0.00000
34 1.5557 0.00000
35 1.6747 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5449 2.00000
2 -23.9827 2.00000
3 -23.6322 2.00000
4 -23.2566 2.00000
5 -14.2316 2.00000
6 -13.4364 2.00000
7 -12.8336 2.00000
8 -11.5176 2.00000
9 -10.4792 2.00000
10 -10.1180 2.00000
11 -9.4092 2.00000
12 -9.3164 2.00000
13 -8.9091 2.00000
14 -8.8366 2.00000
15 -8.3151 2.00000
16 -8.2290 2.00000
17 -7.9141 2.00000
18 -7.3092 2.00000
19 -7.1764 2.00000
20 -7.0388 2.00000
21 -6.8582 2.00000
22 -6.2367 2.00016
23 -6.1932 2.00053
24 -6.0231 2.01833
25 -5.7903 1.97647
26 0.1206 0.00000
27 0.2927 0.00000
28 0.4813 0.00000
29 0.5995 0.00000
30 0.9067 0.00000
31 1.1570 0.00000
32 1.2537 0.00000
33 1.3462 0.00000
34 1.3968 0.00000
35 1.6548 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
13.658 -16.733 -0.052 -0.023 0.010 0.065 0.029 -0.013
-16.733 20.531 0.066 0.029 -0.013 -0.084 -0.037 0.016
-0.052 0.066 -10.239 0.012 -0.038 12.646 -0.016 0.051
-0.023 0.029 0.012 -10.231 0.060 -0.016 12.635 -0.080
0.010 -0.013 -0.038 0.060 -10.311 0.051 -0.080 12.743
0.065 -0.084 12.646 -0.016 0.051 -15.537 0.022 -0.069
0.029 -0.037 -0.016 12.635 -0.080 0.022 -15.523 0.107
-0.013 0.016 0.051 -0.080 12.743 -0.069 0.107 -15.668
total augmentation occupancy for first ion, spin component: 1
2.992 0.562 0.180 0.079 -0.037 0.073 0.032 -0.015
0.562 0.139 0.171 0.075 -0.032 0.034 0.015 -0.007
0.180 0.171 2.277 -0.026 0.071 0.293 -0.017 0.052
0.079 0.075 -0.026 2.284 -0.115 -0.017 0.286 -0.082
-0.037 -0.032 0.071 -0.115 2.422 0.052 -0.082 0.393
0.073 0.034 0.293 -0.017 0.052 0.042 -0.005 0.015
0.032 0.015 -0.017 0.286 -0.082 -0.005 0.042 -0.023
-0.015 -0.007 0.052 -0.082 0.393 0.015 -0.023 0.072
------------------------ 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 -69.16231 1251.48437 -125.51477 -71.89635 -92.36567 -683.75123
Hartree 708.81209 1626.28271 691.19720 -41.79228 -49.13820 -487.28666
E(xc) -204.46782 -203.46842 -204.53659 -0.06946 -0.20813 -0.49214
Local -1229.20712 -3417.84525 -1160.98896 107.16284 132.85655 1158.57315
n-local 14.92080 15.83456 16.45753 -1.39591 0.16466 0.74690
augment 8.01552 5.89703 8.11621 0.59223 0.43594 0.37141
Kinetic 761.09727 710.63500 766.44392 8.82053 6.78750 9.58023
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4585103 -3.6469360 -1.2924123 1.4215998 -1.4673415 -2.2583393
in kB -3.9389695 -5.8430381 -2.0706737 2.2776550 -2.3509413 -3.6182600
external PRESSURE = -3.9508938 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.202E+03 0.686E+02 0.512E+02 -.224E+03 -.781E+02 -.397E+01 0.216E+02 0.946E+01 -.375E-04 -.135E-02 -.612E-03
-.516E+02 -.347E+02 0.142E+03 0.394E+02 0.309E+02 -.151E+03 0.122E+02 0.357E+01 0.871E+01 -.557E-03 0.746E-04 -.628E-03
0.456E+02 0.685E+02 -.167E+03 -.348E+02 -.725E+02 0.179E+03 -.109E+02 0.405E+01 -.121E+02 -.273E-03 0.575E-04 0.291E-03
0.476E+02 -.138E+03 -.554E+01 -.251E+02 0.121E+03 -.589E+01 -.223E+02 0.176E+02 0.112E+02 -.887E-03 0.742E-03 0.515E-03
0.118E+03 0.142E+03 -.126E+02 -.120E+03 -.144E+03 0.127E+02 0.202E+01 0.249E+01 -.998E-01 0.763E-03 -.211E-03 -.591E-03
-.172E+03 0.587E+02 0.408E+02 0.176E+03 -.598E+02 -.409E+02 -.374E+01 0.110E+01 0.114E+00 -.120E-02 0.106E-05 -.113E-03
0.112E+03 -.606E+02 -.155E+03 -.114E+03 0.627E+02 0.156E+03 0.148E+01 -.249E+01 -.141E+01 -.555E-03 -.424E-03 0.969E-03
-.533E+02 -.145E+03 0.567E+02 0.564E+02 0.150E+03 -.592E+02 -.295E+01 -.525E+01 0.235E+01 0.175E-04 -.600E-03 -.343E-03
0.952E+01 0.421E+02 -.300E+02 -.954E+01 -.447E+02 0.320E+02 -.410E-01 0.248E+01 -.203E+01 0.219E-06 -.668E-04 -.442E-04
0.457E+02 0.163E+02 0.263E+02 -.481E+02 -.163E+02 -.282E+02 0.245E+01 0.310E-01 0.194E+01 0.257E-04 -.290E-04 -.252E-04
-.327E+02 0.223E+02 0.383E+02 0.340E+02 -.235E+02 -.407E+02 -.139E+01 0.133E+01 0.248E+01 -.446E-04 -.570E-04 -.154E-04
-.459E+02 0.398E+01 -.274E+02 0.477E+02 -.366E+01 0.295E+02 -.201E+01 -.273E+00 -.227E+01 0.168E-04 -.124E-04 0.124E-04
0.507E+02 -.814E+01 -.147E+02 -.539E+02 0.825E+01 0.148E+02 0.314E+01 -.145E+00 -.457E-01 -.435E-05 0.652E-05 0.677E-04
-.710E+01 -.183E+02 -.491E+02 0.839E+01 0.192E+02 0.520E+02 -.135E+01 -.948E+00 -.275E+01 -.700E-04 0.277E-04 0.452E-04
0.206E+02 -.374E+02 0.252E+02 -.229E+02 0.389E+02 -.258E+02 0.235E+01 -.166E+01 0.327E+00 0.314E-04 0.102E-03 -.818E-04
-.199E+02 -.235E+02 0.391E+02 0.215E+02 0.244E+02 -.421E+02 -.111E+01 -.910E+00 0.279E+01 -.243E-04 0.104E-04 -.106E-04
-.345E+02 -.287E+02 -.227E+02 0.361E+02 0.297E+02 0.249E+02 -.157E+01 -.100E+01 -.244E+01 -.148E-04 0.376E-04 -.383E-04
0.396E+02 -.961E+02 0.266E+02 -.421E+02 0.103E+03 -.295E+02 0.219E+01 -.745E+01 0.309E+01 -.262E-03 0.843E-03 -.281E-03
-----------------------------------------------------------------------------------------------
0.256E+02 -.341E+02 -.194E+02 0.107E-12 0.426E-13 0.213E-13 -.256E+02 0.341E+02 0.194E+02 -.307E-02 -.852E-03 -.884E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67739 2.26418 4.82107 0.192933 0.329543 -0.015477
5.21365 4.78333 4.00250 -0.033491 -0.230297 0.029774
3.30521 3.68438 6.67341 -0.179856 0.091820 0.165083
3.36702 6.10182 5.78143 0.133001 0.286960 -0.186339
3.30697 2.34293 5.72571 -0.013472 -0.063166 0.045858
5.87439 3.32433 4.38342 -0.047344 -0.046974 0.009679
2.77743 5.20249 7.00388 -0.111054 -0.451317 0.372690
5.21943 6.43361 4.04785 0.152704 0.370150 -0.138389
3.31355 1.18461 6.65081 -0.055388 -0.128702 -0.021150
2.12744 2.33317 4.80682 0.045738 0.030702 0.089421
6.54069 2.70391 3.19586 -0.104400 0.173079 0.071647
6.86728 3.47145 5.50949 -0.243998 0.051929 -0.171611
1.28927 5.27196 7.02881 -0.037033 -0.039065 0.053680
3.38827 5.63685 8.28580 -0.059394 -0.077978 0.095020
3.95665 7.24616 3.96842 0.032971 -0.182617 -0.227326
5.78628 6.84984 2.74782 0.530177 0.006945 -0.184701
5.99925 6.92169 5.23095 0.013977 -0.035917 -0.204487
3.09068 6.96846 5.44654 -0.216071 -0.085095 0.216628
-----------------------------------------------------------------------------------
total drift: 0.012659 0.015645 -0.001384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9249429293 eV
energy without entropy= -89.9422723558 energy(sigma->0) = -89.93071940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.961 0.006 4.206
2 1.231 2.974 0.004 4.210
3 1.234 2.980 0.005 4.218
4 1.242 2.979 0.009 4.230
5 0.673 0.957 0.306 1.936
6 0.668 0.941 0.296 1.905
7 0.674 0.971 0.311 1.957
8 0.680 0.961 0.211 1.852
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.154 0.001 0.000 0.155
17 0.150 0.001 0.000 0.150
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.132
User time (sec): 162.248
System time (sec): 0.884
Elapsed time (sec): 163.662
Maximum memory used (kb): 887768.
Average memory used (kb): N/A
Minor page faults: 179193
Major page faults: 0
Voluntary context switches: 4946