iterations/neb0_image03_iter201_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:52:14
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 0.458 0.265 0.492- 5 1.63 6 1.64
2 0.531 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.701- 7 1.64 5 1.65
4 0.320 0.613 0.626- 18 0.96 7 1.65
5 0.324 0.237 0.582- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.583 0.351 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.260 0.504 0.734- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.563 0.656 0.362- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.49
11 0.640 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.513 0.733- 7 1.50
14 0.317 0.536 0.868- 7 1.49
15 0.435 0.726 0.325- 8 1.49
16 0.664 0.682 0.256- 8 1.49
17 0.611 0.709 0.493- 8 1.49
18 0.259 0.646 0.559- 4 0.96
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)
0.457976590 0.264666470 0.492382340
0.530918440 0.494477080 0.370189550
0.306352390 0.350315410 0.700501450
0.320083750 0.612993410 0.625618000
0.324271320 0.236869200 0.582152470
0.582769290 0.351092090 0.430833010
0.259631470 0.504108100 0.734444110
0.562534090 0.656279630 0.362055470
0.339743950 0.105225270 0.649198490
0.206170220 0.239586310 0.491155450
0.640327820 0.270400800 0.320036860
0.683201930 0.375707820 0.538082730
0.109747670 0.512761030 0.733498540
0.317454270 0.536398440 0.867650110
0.435432580 0.725572470 0.325100930
0.663699480 0.682046160 0.255638780
0.611097640 0.708505100 0.493296250
0.258673310 0.645513270 0.559223220
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)
0.45797659 0.26466647 0.49238234
0.53091844 0.49447708 0.37018955
0.30635239 0.35031541 0.70050145
0.32008375 0.61299341 0.62561800
0.32427132 0.23686920 0.58215247
0.58276929 0.35109209 0.43083301
0.25963147 0.50410810 0.73444411
0.56253409 0.65627963 0.36205547
0.33974395 0.10522527 0.64919849
0.20617022 0.23958631 0.49115545
0.64032782 0.27040080 0.32003686
0.68320193 0.37570782 0.53808273
0.10974767 0.51276103 0.73349854
0.31745427 0.53639844 0.86765011
0.43543258 0.72557247 0.32510093
0.66369948 0.68204616 0.25563878
0.61109764 0.70850510 0.49329625
0.25867331 0.64551327 0.55922322
position of ions in cartesian coordinates (Angst):
4.57976590 2.64666470 4.92382340
5.30918440 4.94477080 3.70189550
3.06352390 3.50315410 7.00501450
3.20083750 6.12993410 6.25618000
3.24271320 2.36869200 5.82152470
5.82769290 3.51092090 4.30833010
2.59631470 5.04108100 7.34444110
5.62534090 6.56279630 3.62055470
3.39743950 1.05225270 6.49198490
2.06170220 2.39586310 4.91155450
6.40327820 2.70400800 3.20036860
6.83201930 3.75707820 5.38082730
1.09747670 5.12761030 7.33498540
3.17454270 5.36398440 8.67650110
4.35432580 7.25572470 3.25100930
6.63699480 6.82046160 2.55638780
6.11097640 7.08505100 4.93296250
2.58673310 6.45513270 5.59223220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4057 (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) : 0.3639655E+03 (-0.1432584E+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 = 864.04713307
-Hartree energ DENC = -2658.40017415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80842428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00303909
eigenvalues EBANDS = -274.21771906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.96552122 eV
energy without entropy = 363.96248212 energy(sigma->0) = 363.96450818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3640348E+03 (-0.3541220E+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 = 864.04713307
-Hartree energ DENC = -2658.40017415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80842428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157999
eigenvalues EBANDS = -638.25101226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.06923108 eV
energy without entropy = -0.07081107 energy(sigma->0) = -0.06975774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9594381E+02 (-0.9563447E+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 = 864.04713307
-Hartree energ DENC = -2658.40017415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80842428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02501663
eigenvalues EBANDS = -734.21825602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01303821 eV
energy without entropy = -96.03805484 energy(sigma->0) = -96.02137709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4261438E+01 (-0.4249625E+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 = 864.04713307
-Hartree energ DENC = -2658.40017415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80842428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02931785
eigenvalues EBANDS = -738.48399502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27447599 eV
energy without entropy = -100.30379383 energy(sigma->0) = -100.28424860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8403456E-01 (-0.8399861E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6734571 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2658.40017415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80842428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02905703
eigenvalues EBANDS = -738.56776876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35851054 eV
energy without entropy = -100.38756757 energy(sigma->0) = -100.36819622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8638771E+01 (-0.3103643E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1108508 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2761.84052308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57042689
PAW double counting = 3103.87155420 -3042.28501270
entropy T*S EENTRO = 0.02838576
eigenvalues EBANDS = -631.74685494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71973961 eV
energy without entropy = -91.74812537 energy(sigma->0) = -91.72920153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8404295E+00 (-0.1808267E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0242779 magnetization
Broyden mixing:
rms(total) = 0.48329E+00 rms(broyden)= 0.48322E+00
rms(prec ) = 0.59186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1348 1.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2788.45727593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67477539
PAW double counting = 4728.55680490 -4667.07954278
entropy T*S EENTRO = 0.02768061
eigenvalues EBANDS = -606.28403659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87931015 eV
energy without entropy = -90.90699075 energy(sigma->0) = -90.88853701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3932055E+00 (-0.5564365E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0461896 magnetization
Broyden mixing:
rms(total) = 0.16989E+00 rms(broyden)= 0.16987E+00
rms(prec ) = 0.23432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.1819 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2803.87703126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92595988
PAW double counting = 5440.20575551 -5378.73292371
entropy T*S EENTRO = 0.02581975
eigenvalues EBANDS = -591.71596911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48610469 eV
energy without entropy = -90.51192444 energy(sigma->0) = -90.49471127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9522627E-01 (-0.1286938E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0499068 magnetization
Broyden mixing:
rms(total) = 0.44140E-01 rms(broyden)= 0.44117E-01
rms(prec ) = 0.90453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.3515 1.1173 1.1173 1.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2820.02283261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95266187
PAW double counting = 5737.56394014 -5676.14456894
entropy T*S EENTRO = 0.02469848
eigenvalues EBANDS = -576.44706161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39087842 eV
energy without entropy = -90.41557689 energy(sigma->0) = -90.39911124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7716613E-02 (-0.3989343E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0413575 magnetization
Broyden mixing:
rms(total) = 0.32655E-01 rms(broyden)= 0.32643E-01
rms(prec ) = 0.61033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.0666 2.0666 0.9356 1.1329 1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2827.44403943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27212417
PAW double counting = 5773.31468174 -5711.90851883
entropy T*S EENTRO = 0.02468332
eigenvalues EBANDS = -569.32437704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38316180 eV
energy without entropy = -90.40784513 energy(sigma->0) = -90.39138958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3745440E-02 (-0.9361647E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0446044 magnetization
Broyden mixing:
rms(total) = 0.14074E-01 rms(broyden)= 0.14060E-01
rms(prec ) = 0.37278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.5914 2.1580 1.0346 1.0346 1.0586 1.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2829.53620812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26637757
PAW double counting = 5730.93492242 -5669.49892017
entropy T*S EENTRO = 0.02505176
eigenvalues EBANDS = -567.26041498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38690725 eV
energy without entropy = -90.41195900 energy(sigma->0) = -90.39525783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2289356E-02 (-0.3610870E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0432850 magnetization
Broyden mixing:
rms(total) = 0.10717E-01 rms(broyden)= 0.10715E-01
rms(prec ) = 0.24563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
2.7352 2.7352 1.2057 1.2057 0.9597 1.0441 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2832.67958189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37211141
PAW double counting = 5734.01997738 -5672.57977360
entropy T*S EENTRO = 0.02459667
eigenvalues EBANDS = -564.22881083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38919660 eV
energy without entropy = -90.41379327 energy(sigma->0) = -90.39739549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4794456E-02 (-0.2796935E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0448883 magnetization
Broyden mixing:
rms(total) = 0.89721E-02 rms(broyden)= 0.89679E-02
rms(prec ) = 0.15615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
3.2831 2.3397 2.3397 0.9333 1.1330 1.1330 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2834.05391479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35780678
PAW double counting = 5709.80124229 -5648.34438876
entropy T*S EENTRO = 0.02424459
eigenvalues EBANDS = -562.86126543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39399106 eV
energy without entropy = -90.41823565 energy(sigma->0) = -90.40207259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3884538E-02 (-0.1173419E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0429682 magnetization
Broyden mixing:
rms(total) = 0.34795E-02 rms(broyden)= 0.34768E-02
rms(prec ) = 0.72652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
4.8729 2.6748 2.2223 1.1320 1.1320 0.9194 1.1884 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.49310961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40487510
PAW double counting = 5725.62273233 -5664.16866124
entropy T*S EENTRO = 0.02430633
eigenvalues EBANDS = -561.47030277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39787560 eV
energy without entropy = -90.42218192 energy(sigma->0) = -90.40597770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1969323E-02 (-0.3048559E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0431002 magnetization
Broyden mixing:
rms(total) = 0.25451E-02 rms(broyden)= 0.25445E-02
rms(prec ) = 0.47170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8250
5.4582 2.6751 2.3232 1.5725 0.9333 1.0146 1.1262 1.1262 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.67051665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39161040
PAW double counting = 5717.80195247 -5656.34626991
entropy T*S EENTRO = 0.02425719
eigenvalues EBANDS = -561.28316267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984492 eV
energy without entropy = -90.42410211 energy(sigma->0) = -90.40793065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1731298E-02 (-0.2152603E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0435123 magnetization
Broyden mixing:
rms(total) = 0.10051E-02 rms(broyden)= 0.10041E-02
rms(prec ) = 0.22472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
6.5756 3.2487 2.5643 2.0063 1.0101 1.0101 1.1305 1.1305 1.2376 0.9233
1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.72327789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38632256
PAW double counting = 5718.77498974 -5657.31961952
entropy T*S EENTRO = 0.02416515
eigenvalues EBANDS = -561.22644053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40157622 eV
energy without entropy = -90.42574137 energy(sigma->0) = -90.40963127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7476717E-03 (-0.9089768E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0434348 magnetization
Broyden mixing:
rms(total) = 0.12623E-02 rms(broyden)= 0.12621E-02
rms(prec ) = 0.17250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9610
6.7586 3.3048 2.5172 2.2628 1.0232 1.0232 1.1474 1.1474 1.2059 1.2059
0.9191 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.71949703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38347739
PAW double counting = 5719.57103625 -5658.11627045
entropy T*S EENTRO = 0.02414939
eigenvalues EBANDS = -561.22750371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40232389 eV
energy without entropy = -90.42647328 energy(sigma->0) = -90.41037369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2306246E-03 (-0.3820042E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0434392 magnetization
Broyden mixing:
rms(total) = 0.54588E-03 rms(broyden)= 0.54500E-03
rms(prec ) = 0.80585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
6.9094 3.6034 2.5358 2.2086 1.4980 1.4980 1.0181 1.0181 1.1590 1.1590
1.1235 0.9289 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.68428768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38160199
PAW double counting = 5719.08251139 -5657.62713972
entropy T*S EENTRO = 0.02418006
eigenvalues EBANDS = -561.26170483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40255451 eV
energy without entropy = -90.42673458 energy(sigma->0) = -90.41061453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9706806E-04 (-0.1447362E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0433631 magnetization
Broyden mixing:
rms(total) = 0.67144E-03 rms(broyden)= 0.67129E-03
rms(prec ) = 0.86988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0055
7.3971 4.2697 2.6131 2.3849 1.9205 1.0331 1.0331 1.1807 1.1807 1.1217
1.1217 0.9376 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.68428078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38205267
PAW double counting = 5719.50812771 -5658.05282634
entropy T*S EENTRO = 0.02418482
eigenvalues EBANDS = -561.26219392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40265158 eV
energy without entropy = -90.42683640 energy(sigma->0) = -90.41071319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3133689E-04 (-0.4901712E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0433514 magnetization
Broyden mixing:
rms(total) = 0.40942E-03 rms(broyden)= 0.40934E-03
rms(prec ) = 0.52784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.4891 4.4446 2.5424 2.5424 1.8400 1.3303 1.3303 1.0182 1.0182 1.1281
1.1281 1.0461 1.0461 0.9133 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.67959698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38184550
PAW double counting = 5719.48465755 -5658.02933183
entropy T*S EENTRO = 0.02416789
eigenvalues EBANDS = -561.26670930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40268292 eV
energy without entropy = -90.42685081 energy(sigma->0) = -90.41073888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1620720E-04 (-0.5887284E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0433672 magnetization
Broyden mixing:
rms(total) = 0.19010E-03 rms(broyden)= 0.18952E-03
rms(prec ) = 0.26410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.6794 4.8431 2.8105 2.5226 2.1526 1.3262 1.3262 1.5534 1.0185 1.0185
1.1155 1.1155 0.9902 0.9902 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.67649706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38159441
PAW double counting = 5719.17839074 -5657.72302831
entropy T*S EENTRO = 0.02415027
eigenvalues EBANDS = -561.26959343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40269913 eV
energy without entropy = -90.42684939 energy(sigma->0) = -90.41074921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1722780E-04 (-0.2423805E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0433572 magnetization
Broyden mixing:
rms(total) = 0.12845E-03 rms(broyden)= 0.12842E-03
rms(prec ) = 0.16702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
7.7982 5.0032 3.0496 2.6148 2.2962 1.8380 1.2102 1.2102 1.0141 1.0141
1.1258 1.1258 1.0448 1.0448 0.9182 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.67971691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38192658
PAW double counting = 5719.09671695 -5657.64137617
entropy T*S EENTRO = 0.02415393
eigenvalues EBANDS = -561.26670500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40271635 eV
energy without entropy = -90.42687028 energy(sigma->0) = -90.41076766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2924936E-05 (-0.7018407E-07)
number of electron 50.0000025 magnetization
augmentation part 2.0433572 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.04713307
-Hartree energ DENC = -2835.67932330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38187900
PAW double counting = 5719.01057861 -5657.55522763
entropy T*S EENTRO = 0.02415301
eigenvalues EBANDS = -561.26706323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40271928 eV
energy without entropy = -90.42687229 energy(sigma->0) = -90.41077028
--------------------------------------------------------------------------------------------------------
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 -79.7061 2 -79.6180 3 -79.5638 4 -79.6816 5 -93.1031
6 -93.0919 7 -92.9372 8 -92.6850 9 -39.6572 10 -39.6536
11 -39.5926 12 -39.6577 13 -39.4995 14 -39.5010 15 -39.6348
16 -39.6378 17 -39.6082 18 -44.1488
E-fermi : -5.7876 XC(G=0): -2.6703 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2577 2.00000
2 -24.0099 2.00000
3 -23.6197 2.00000
4 -23.3099 2.00000
5 -14.0841 2.00000
6 -13.2983 2.00000
7 -12.5353 2.00000
8 -11.5414 2.00000
9 -10.4646 2.00000
10 -9.8634 2.00000
11 -9.4372 2.00000
12 -9.1654 2.00000
13 -8.9893 2.00000
14 -8.7619 2.00000
15 -8.2360 2.00000
16 -8.0663 2.00000
17 -7.8594 2.00000
18 -7.5809 2.00000
19 -7.2314 2.00000
20 -6.8272 2.00000
21 -6.6891 2.00000
22 -6.4197 2.00007
23 -6.3511 2.00050
24 -6.0868 2.05565
25 -5.9327 1.93687
26 -0.0925 0.00000
27 0.1797 0.00000
28 0.6059 0.00000
29 0.6422 0.00000
30 0.7159 0.00000
31 1.1157 0.00000
32 1.4663 0.00000
33 1.5412 0.00000
34 1.6512 0.00000
35 1.6727 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2581 2.00000
2 -24.0105 2.00000
3 -23.6201 2.00000
4 -23.3103 2.00000
5 -14.0844 2.00000
6 -13.2987 2.00000
7 -12.5357 2.00000
8 -11.5420 2.00000
9 -10.4635 2.00000
10 -9.8646 2.00000
11 -9.4390 2.00000
12 -9.1650 2.00000
13 -8.9889 2.00000
14 -8.7628 2.00000
15 -8.2367 2.00000
16 -8.0666 2.00000
17 -7.8601 2.00000
18 -7.5809 2.00000
19 -7.2331 2.00000
20 -6.8289 2.00000
21 -6.6896 2.00000
22 -6.4211 2.00007
23 -6.3528 2.00048
24 -6.0812 2.05810
25 -5.9395 1.95788
26 0.0346 0.00000
27 0.2695 0.00000
28 0.5164 0.00000
29 0.6175 0.00000
30 0.7348 0.00000
31 0.9668 0.00000
32 1.2414 0.00000
33 1.4676 0.00000
34 1.6771 0.00000
35 1.7575 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2582 2.00000
2 -24.0106 2.00000
3 -23.6201 2.00000
4 -23.3103 2.00000
5 -14.0841 2.00000
6 -13.2985 2.00000
7 -12.5365 2.00000
8 -11.5419 2.00000
9 -10.4622 2.00000
10 -9.8650 2.00000
11 -9.4402 2.00000
12 -9.1664 2.00000
13 -8.9884 2.00000
14 -8.7590 2.00000
15 -8.2367 2.00000
16 -8.0710 2.00000
17 -7.8608 2.00000
18 -7.5837 2.00000
19 -7.2310 2.00000
20 -6.8307 2.00000
21 -6.6880 2.00000
22 -6.4217 2.00007
23 -6.3461 2.00057
24 -6.0891 2.05466
25 -5.9305 1.92953
26 -0.0602 0.00000
27 0.2560 0.00000
28 0.5156 0.00000
29 0.6453 0.00000
30 0.9176 0.00000
31 1.0342 0.00000
32 1.1173 0.00000
33 1.5679 0.00000
34 1.6029 0.00000
35 1.6863 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2582 2.00000
2 -24.0105 2.00000
3 -23.6201 2.00000
4 -23.3102 2.00000
5 -14.0844 2.00000
6 -13.2984 2.00000
7 -12.5359 2.00000
8 -11.5420 2.00000
9 -10.4646 2.00000
10 -9.8638 2.00000
11 -9.4379 2.00000
12 -9.1668 2.00000
13 -8.9881 2.00000
14 -8.7637 2.00000
15 -8.2347 2.00000
16 -8.0675 2.00000
17 -7.8595 2.00000
18 -7.5826 2.00000
19 -7.2339 2.00000
20 -6.8271 2.00000
21 -6.6884 2.00000
22 -6.4205 2.00007
23 -6.3521 2.00049
24 -6.0882 2.05504
25 -5.9333 1.93865
26 -0.0574 0.00000
27 0.2090 0.00000
28 0.5321 0.00000
29 0.6669 0.00000
30 0.7992 0.00000
31 1.0874 0.00000
32 1.2747 0.00000
33 1.5044 0.00000
34 1.5217 0.00000
35 1.7638 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2582 2.00000
2 -24.0105 2.00000
3 -23.6200 2.00000
4 -23.3103 2.00000
5 -14.0841 2.00000
6 -13.2985 2.00000
7 -12.5366 2.00000
8 -11.5422 2.00000
9 -10.4608 2.00000
10 -9.8657 2.00000
11 -9.4416 2.00000
12 -9.1654 2.00000
13 -8.9874 2.00000
14 -8.7595 2.00000
15 -8.2369 2.00000
16 -8.0707 2.00000
17 -7.8611 2.00000
18 -7.5829 2.00000
19 -7.2319 2.00000
20 -6.8315 2.00000
21 -6.6876 2.00000
22 -6.4219 2.00007
23 -6.3474 2.00055
24 -6.0826 2.05751
25 -5.9365 1.94882
26 0.0592 0.00000
27 0.3091 0.00000
28 0.5096 0.00000
29 0.6738 0.00000
30 0.8075 0.00000
31 1.0005 0.00000
32 1.1981 0.00000
33 1.3347 0.00000
34 1.4329 0.00000
35 1.6858 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2581 2.00000
2 -24.0104 2.00000
3 -23.6202 2.00000
4 -23.3103 2.00000
5 -14.0841 2.00000
6 -13.2983 2.00000
7 -12.5368 2.00000
8 -11.5419 2.00000
9 -10.4618 2.00000
10 -9.8650 2.00000
11 -9.4405 2.00000
12 -9.1673 2.00000
13 -8.9863 2.00000
14 -8.7604 2.00000
15 -8.2349 2.00000
16 -8.0717 2.00000
17 -7.8603 2.00000
18 -7.5845 2.00000
19 -7.2328 2.00000
20 -6.8298 2.00000
21 -6.6865 2.00000
22 -6.4218 2.00007
23 -6.3465 2.00056
24 -6.0897 2.05438
25 -5.9302 1.92852
26 -0.0542 0.00000
27 0.2576 0.00000
28 0.6152 0.00000
29 0.6629 0.00000
30 0.8471 0.00000
31 1.0359 0.00000
32 1.2643 0.00000
33 1.3699 0.00000
34 1.5437 0.00000
35 1.6476 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2581 2.00000
2 -24.0105 2.00000
3 -23.6201 2.00000
4 -23.3103 2.00000
5 -14.0845 2.00000
6 -13.2984 2.00000
7 -12.5360 2.00000
8 -11.5419 2.00000
9 -10.4633 2.00000
10 -9.8644 2.00000
11 -9.4392 2.00000
12 -9.1658 2.00000
13 -8.9872 2.00000
14 -8.7641 2.00000
15 -8.2350 2.00000
16 -8.0673 2.00000
17 -7.8596 2.00000
18 -7.5817 2.00000
19 -7.2348 2.00000
20 -6.8279 2.00000
21 -6.6883 2.00000
22 -6.4211 2.00007
23 -6.3533 2.00047
24 -6.0816 2.05794
25 -5.9395 1.95773
26 0.0345 0.00000
27 0.2763 0.00000
28 0.5871 0.00000
29 0.6439 0.00000
30 0.7893 0.00000
31 1.0500 0.00000
32 1.2345 0.00000
33 1.3618 0.00000
34 1.4733 0.00000
35 1.7137 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2577 2.00000
2 -24.0101 2.00000
3 -23.6197 2.00000
4 -23.3099 2.00000
5 -14.0840 2.00000
6 -13.2980 2.00000
7 -12.5366 2.00000
8 -11.5416 2.00000
9 -10.4602 2.00000
10 -9.8654 2.00000
11 -9.4415 2.00000
12 -9.1660 2.00000
13 -8.9853 2.00000
14 -8.7604 2.00000
15 -8.2346 2.00000
16 -8.0710 2.00000
17 -7.8602 2.00000
18 -7.5831 2.00000
19 -7.2332 2.00000
20 -6.8300 2.00000
21 -6.6857 2.00000
22 -6.4217 2.00007
23 -6.3473 2.00055
24 -6.0826 2.05751
25 -5.9357 1.94646
26 0.0542 0.00000
27 0.2984 0.00000
28 0.5364 0.00000
29 0.7232 0.00000
30 0.8969 0.00000
31 1.0878 0.00000
32 1.2123 0.00000
33 1.3299 0.00000
34 1.3972 0.00000
35 1.6614 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
13.685 -16.769 -0.029 -0.014 0.005 0.036 0.018 -0.006
-16.769 20.576 0.037 0.018 -0.006 -0.046 -0.023 0.008
-0.029 0.037 -10.251 0.027 -0.050 12.663 -0.036 0.066
-0.014 0.018 0.027 -10.262 0.067 -0.036 12.677 -0.090
0.005 -0.006 -0.050 0.067 -10.337 0.066 -0.090 12.777
0.036 -0.046 12.663 -0.036 0.066 -15.561 0.049 -0.089
0.018 -0.023 -0.036 12.677 -0.090 0.049 -15.580 0.121
-0.006 0.008 0.066 -0.090 12.777 -0.089 0.121 -15.715
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.099 0.049 -0.018 0.040 0.020 -0.007
0.583 0.140 0.093 0.046 -0.016 0.018 0.009 -0.003
0.099 0.093 2.281 -0.053 0.099 0.284 -0.037 0.068
0.049 0.046 -0.053 2.309 -0.140 -0.037 0.299 -0.093
-0.018 -0.016 0.099 -0.140 2.454 0.068 -0.093 0.400
0.040 0.018 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -89.16440 897.10292 56.10653 45.37593 -149.57701 -602.04288
Hartree 670.86675 1352.40023 812.41078 21.80667 -72.67640 -451.59617
E(xc) -204.21431 -203.60443 -204.26590 0.04564 -0.23284 -0.20836
Local -1164.70005 -2809.24809 -1451.25762 -67.52188 209.61110 1050.51803
n-local 15.40496 16.57648 17.05919 -0.29703 -0.47336 0.47852
augment 7.60082 6.85050 7.33326 0.15266 0.67914 -0.21929
Kinetic 753.61898 729.41220 752.06369 0.35589 12.33137 3.07150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0541884 -2.9771239 -3.0170164 -0.0821197 -0.3380011 0.0013471
in kB -4.8933513 -4.7698804 -4.8337952 -0.1315704 -0.5415377 0.0021582
external PRESSURE = -4.8323423 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
-----------------------------------------------------------------------------------------------
-.393E+02 0.155E+03 0.536E+02 0.414E+02 -.167E+03 -.594E+02 -.195E+01 0.119E+02 0.573E+01 0.118E-04 -.175E-03 -.156E-03
-.132E+02 -.411E+02 0.128E+03 -.326E+01 0.377E+02 -.139E+03 0.165E+02 0.335E+01 0.105E+02 -.447E-04 0.527E-04 -.122E-03
0.475E+02 0.842E+02 -.158E+03 -.414E+02 -.923E+02 0.174E+03 -.609E+01 0.790E+01 -.168E+02 -.469E-03 0.197E-03 -.870E-04
-.133E+02 -.167E+03 -.137E+02 0.508E+02 0.174E+03 0.213E+02 -.373E+02 -.790E+01 -.734E+01 -.249E-03 0.204E-03 0.325E-03
0.976E+02 0.145E+03 0.497E+01 -.999E+02 -.147E+03 -.541E+01 0.229E+01 0.271E+01 0.658E+00 -.604E-04 -.327E-03 -.285E-03
-.155E+03 0.640E+02 0.319E+02 0.159E+03 -.648E+02 -.322E+02 -.413E+01 0.761E+00 0.186E+00 -.876E-04 0.212E-03 -.143E-03
0.974E+02 -.524E+02 -.135E+03 -.995E+02 0.541E+02 0.137E+03 0.188E+01 -.177E+01 -.176E+01 -.223E-03 0.566E-03 0.106E-03
-.513E+02 -.141E+03 0.462E+02 0.520E+02 0.145E+03 -.463E+02 -.927E+00 -.328E+01 0.142E+00 -.138E-03 -.219E-03 0.162E-04
0.375E+01 0.457E+02 -.205E+02 -.341E+01 -.485E+02 0.220E+02 -.342E+00 0.284E+01 -.146E+01 -.435E-04 -.497E-04 -.269E-04
0.439E+02 0.156E+02 0.274E+02 -.464E+02 -.156E+02 -.293E+02 0.248E+01 -.484E-01 0.192E+01 -.118E-04 -.197E-04 0.105E-04
-.294E+02 0.286E+02 0.355E+02 0.306E+02 -.304E+02 -.379E+02 -.123E+01 0.173E+01 0.238E+01 -.450E-06 -.856E-06 0.271E-04
-.447E+02 0.131E+01 -.268E+02 0.468E+02 -.788E+00 0.292E+02 -.212E+01 -.505E+00 -.227E+01 0.137E-04 -.433E-05 -.262E-04
0.493E+02 -.757E+01 -.129E+02 -.522E+02 0.771E+01 0.129E+02 0.306E+01 -.172E+00 -.112E-01 0.760E-05 0.382E-04 0.212E-04
-.660E+01 -.145E+02 -.471E+02 0.783E+01 0.152E+02 0.499E+02 -.124E+01 -.689E+00 -.287E+01 -.495E-04 0.512E-04 -.498E-05
0.239E+02 -.301E+02 0.203E+02 -.265E+02 0.315E+02 -.211E+02 0.261E+01 -.144E+01 0.775E+00 0.209E-05 0.351E-05 0.153E-04
-.293E+02 -.183E+02 0.301E+02 0.314E+02 0.189E+02 -.323E+02 -.209E+01 -.543E+00 0.223E+01 -.311E-04 0.494E-05 0.809E-05
-.236E+02 -.280E+02 -.240E+02 0.246E+02 0.290E+02 0.267E+02 -.966E+00 -.109E+01 -.275E+01 -.390E-04 0.106E-04 -.227E-04
0.667E+02 -.500E+02 0.640E+02 -.723E+02 0.532E+02 -.703E+02 0.531E+01 -.307E+01 0.601E+01 0.379E-04 -.377E-05 0.974E-04
-----------------------------------------------------------------------------------------------
0.242E+02 -.107E+02 0.466E+01 0.142E-13 -.107E-12 -.156E-12 -.242E+02 0.106E+02 -.465E+01 -.137E-02 0.540E-03 -.246E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57977 2.64666 4.92382 0.104678 0.046749 -0.082440
5.30918 4.94477 3.70190 0.062784 -0.113672 0.031590
3.06352 3.50315 7.00501 0.035093 -0.197739 -0.223108
3.20084 6.12993 6.25618 0.306691 -0.071004 0.237555
3.24271 2.36869 5.82152 -0.059744 0.186850 0.216307
5.82769 3.51092 4.30833 -0.054392 -0.058761 -0.055860
2.59631 5.04108 7.34444 -0.212338 -0.018886 0.293860
5.62534 6.56280 3.62055 -0.189248 0.087891 0.042999
3.39744 1.05225 6.49198 -0.005048 -0.000534 -0.011341
2.06170 2.39586 4.91155 -0.007613 -0.003576 0.003310
6.40328 2.70401 3.20037 0.003203 0.009653 -0.005963
6.83202 3.75708 5.38083 0.008210 0.021367 0.045472
1.09748 5.12761 7.33499 0.141788 -0.032721 -0.009343
3.17454 5.36398 8.67650 -0.016063 0.005300 -0.089209
4.35433 7.25572 3.25101 0.029271 -0.015178 0.018760
6.63699 6.82046 2.55639 0.055970 0.009369 -0.004636
6.11098 7.08505 4.93296 0.045183 -0.029582 -0.047895
2.58673 6.45513 5.59223 -0.248426 0.174473 -0.360058
-----------------------------------------------------------------------------------
total drift: 0.008894 -0.019404 0.002079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4027192780 eV
energy without entropy= -90.4268722876 energy(sigma->0) = -90.41077028
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.235 2.971 0.005 4.211
3 1.237 2.971 0.005 4.213
4 1.245 2.951 0.011 4.207
5 0.670 0.955 0.308 1.933
6 0.669 0.958 0.310 1.937
7 0.674 0.961 0.300 1.936
8 0.687 0.977 0.202 1.866
9 0.152 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 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.518
User time (sec): 160.598
System time (sec): 0.920
Elapsed time (sec): 161.716
Maximum memory used (kb): 891668.
Average memory used (kb): N/A
Minor page faults: 153934
Major page faults: 0
Voluntary context switches: 3357