./iterations/neb0_image06_iter124_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 02:15:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.227 0.490- 5 1.64 6 1.64
2 0.558 0.474 0.418- 8 1.62 6 1.63
3 0.322 0.354 0.676- 7 1.64 5 1.65
4 0.351 0.576 0.526- 7 1.65 8 1.70
5 0.330 0.224 0.575- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.600 0.319 0.449- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.293 0.515 0.668- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.494 0.620 0.446- 16 1.51 17 1.51 2 1.62 4 1.70
9 0.329 0.101 0.658- 5 1.49
10 0.214 0.226 0.480- 5 1.50
11 0.655 0.264 0.323- 6 1.48
12 0.698 0.322 0.560- 6 1.49
13 0.145 0.537 0.676- 7 1.49
14 0.361 0.578 0.785- 7 1.49
15 0.380 0.802 0.464-
16 0.488 0.680 0.308- 8 1.51
17 0.591 0.698 0.530- 8 1.51
18 0.329 0.755 0.501-
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)
0.470067710 0.227316700 0.489579030
0.558396630 0.473677240 0.417944490
0.322082430 0.354218070 0.675611500
0.351341040 0.576228470 0.526371770
0.329743250 0.224236080 0.574512870
0.600186020 0.319090760 0.448754000
0.292625440 0.515258950 0.668420400
0.494152740 0.619653760 0.445605640
0.329166830 0.101370600 0.657964730
0.214119790 0.225847460 0.479660680
0.654954650 0.263801080 0.322931870
0.698479670 0.321954800 0.560440870
0.145281590 0.537087900 0.675736510
0.361440060 0.578166350 0.784589140
0.379797220 0.801727910 0.463913950
0.487917230 0.679671690 0.307564790
0.591470690 0.698408620 0.530395890
0.328863110 0.754801480 0.501059860
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)
0.47006771 0.22731670 0.48957903
0.55839663 0.47367724 0.41794449
0.32208243 0.35421807 0.67561150
0.35134104 0.57622847 0.52637177
0.32974325 0.22423608 0.57451287
0.60018602 0.31909076 0.44875400
0.29262544 0.51525895 0.66842040
0.49415274 0.61965376 0.44560564
0.32916683 0.10137060 0.65796473
0.21411979 0.22584746 0.47966068
0.65495465 0.26380108 0.32293187
0.69847967 0.32195480 0.56044087
0.14528159 0.53708790 0.67573651
0.36144006 0.57816635 0.78458914
0.37979722 0.80172791 0.46391395
0.48791723 0.67967169 0.30756479
0.59147069 0.69840862 0.53039589
0.32886311 0.75480148 0.50105986
position of ions in cartesian coordinates (Angst):
4.70067710 2.27316700 4.89579030
5.58396630 4.73677240 4.17944490
3.22082430 3.54218070 6.75611500
3.51341040 5.76228470 5.26371770
3.29743250 2.24236080 5.74512870
6.00186020 3.19090760 4.48754000
2.92625440 5.15258950 6.68420400
4.94152740 6.19653760 4.45605640
3.29166830 1.01370600 6.57964730
2.14119790 2.25847460 4.79660680
6.54954650 2.63801080 3.22931870
6.98479670 3.21954800 5.60440870
1.45281590 5.37087900 6.75736510
3.61440060 5.78166350 7.84589140
3.79797220 8.01727910 4.63913950
4.87917230 6.79671690 3.07564790
5.91470690 6.98408620 5.30395890
3.28863110 7.54801480 5.01059860
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3755940E+03 (-0.1431036E+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 = 1155.01706556
-Hartree energ DENC = -2945.06868483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58927239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00051545
eigenvalues EBANDS = -267.66792776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.59402789 eV
energy without entropy = 375.59454335 energy(sigma->0) = 375.59419971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3718609E+03 (-0.3599607E+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 = 1155.01706556
-Hartree energ DENC = -2945.06868483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58927239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00624237
eigenvalues EBANDS = -639.53556168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73315180 eV
energy without entropy = 3.72690943 energy(sigma->0) = 3.73107101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9929226E+02 (-0.9897092E+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 = 1155.01706556
-Hartree energ DENC = -2945.06868483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58927239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01665469
eigenvalues EBANDS = -738.83823080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55910500 eV
energy without entropy = -95.57575969 energy(sigma->0) = -95.56465656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4735739E+01 (-0.4723684E+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 = 1155.01706556
-Hartree energ DENC = -2945.06868483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58927239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02245939
eigenvalues EBANDS = -743.57977437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29484387 eV
energy without entropy = -100.31730325 energy(sigma->0) = -100.30233033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9793585E-01 (-0.9788607E-01)
number of electron 50.0000023 magnetization
augmentation part 2.7012313 magnetization
Broyden mixing:
rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27620E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -2945.06868483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58927239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02204597
eigenvalues EBANDS = -743.67729680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39277972 eV
energy without entropy = -100.41482569 energy(sigma->0) = -100.40012838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8583508E+01 (-0.3079800E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1388336 magnetization
Broyden mixing:
rms(total) = 0.11783E+01 rms(broyden)= 0.11779E+01
rms(prec ) = 0.13084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
1.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3047.55737365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29546368
PAW double counting = 3149.83712133 -3088.22395087
entropy T*S EENTRO = 0.03202165
eigenvalues EBANDS = -637.84477034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80927145 eV
energy without entropy = -91.84129310 energy(sigma->0) = -91.81994533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8109661E+00 (-0.1752646E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0460950 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00
rms(prec ) = 0.58409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.1314 1.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3075.21597379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43080056
PAW double counting = 4857.73431684 -4796.25300749
entropy T*S EENTRO = 0.03114340
eigenvalues EBANDS = -611.37780166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99830537 eV
energy without entropy = -91.02944878 energy(sigma->0) = -91.00868651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3761980E+00 (-0.4928096E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0655695 magnetization
Broyden mixing:
rms(total) = 0.16931E+00 rms(broyden)= 0.16930E+00
rms(prec ) = 0.23071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2008 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3090.77087401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64812367
PAW double counting = 5589.13063767 -5527.64911192
entropy T*S EENTRO = 0.02648740
eigenvalues EBANDS = -596.65958694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62210737 eV
energy without entropy = -90.64859477 energy(sigma->0) = -90.63093650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9254170E-01 (-0.1382182E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0687672 magnetization
Broyden mixing:
rms(total) = 0.41789E-01 rms(broyden)= 0.41767E-01
rms(prec ) = 0.86179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
2.3754 1.1039 1.1039 1.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3107.14420724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66289154
PAW double counting = 5902.16521528 -5840.73403201
entropy T*S EENTRO = 0.02393888
eigenvalues EBANDS = -581.15558889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52956567 eV
energy without entropy = -90.55350455 energy(sigma->0) = -90.53754530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8727267E-02 (-0.3777412E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0597308 magnetization
Broyden mixing:
rms(total) = 0.29553E-01 rms(broyden)= 0.29541E-01
rms(prec ) = 0.55187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
2.4084 2.4084 0.9664 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3116.02460399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00851028
PAW double counting = 5912.84941520 -5851.43066693
entropy T*S EENTRO = 0.02436858
eigenvalues EBANDS = -572.60007831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52083841 eV
energy without entropy = -90.54520698 energy(sigma->0) = -90.52896126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4518930E-02 (-0.1509231E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0675561 magnetization
Broyden mixing:
rms(total) = 0.18561E-01 rms(broyden)= 0.18547E-01
rms(prec ) = 0.33881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.5427 2.2840 1.0338 1.0338 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3118.51862404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97014428
PAW double counting = 5837.28341151 -5775.81897330
entropy T*S EENTRO = 0.02608160
eigenvalues EBANDS = -570.11961414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52535734 eV
energy without entropy = -90.55143894 energy(sigma->0) = -90.53405120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9170640E-03 (-0.2813363E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0647930 magnetization
Broyden mixing:
rms(total) = 0.12595E-01 rms(broyden)= 0.12594E-01
rms(prec ) = 0.24925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
2.6920 2.6920 0.9531 1.2073 1.2073 1.1823 1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3120.55773641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05044985
PAW double counting = 5856.45937665 -5795.00153501
entropy T*S EENTRO = 0.02574738
eigenvalues EBANDS = -568.15479363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52627440 eV
energy without entropy = -90.55202178 energy(sigma->0) = -90.53485686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 670
total energy-change (2. order) :-0.4788570E-02 (-0.4919275E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0637356 magnetization
Broyden mixing:
rms(total) = 0.99295E-02 rms(broyden)= 0.99201E-02
rms(prec ) = 0.16002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
3.2922 2.5114 1.8406 0.9198 1.1167 1.1167 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3122.44838476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06039262
PAW double counting = 5845.24279608 -5783.77255749
entropy T*S EENTRO = 0.02485031
eigenvalues EBANDS = -566.29037648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53106297 eV
energy without entropy = -90.55591328 energy(sigma->0) = -90.53934641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1456877E-02 (-0.6797150E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0637262 magnetization
Broyden mixing:
rms(total) = 0.77182E-02 rms(broyden)= 0.77179E-02
rms(prec ) = 0.11911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
4.2464 2.6178 2.1372 1.1408 1.1408 0.9739 0.9739 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3123.34909659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08494923
PAW double counting = 5853.18419989 -5791.71426749
entropy T*S EENTRO = 0.02532863
eigenvalues EBANDS = -565.41585027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53251985 eV
energy without entropy = -90.55784847 energy(sigma->0) = -90.54096272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2448106E-02 (-0.1154482E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0630373 magnetization
Broyden mixing:
rms(total) = 0.27321E-02 rms(broyden)= 0.27233E-02
rms(prec ) = 0.54152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
5.4122 2.7297 2.1249 1.5211 1.1231 1.1231 0.9668 0.9668 1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3123.99603952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09362437
PAW double counting = 5854.31845504 -5792.85152669
entropy T*S EENTRO = 0.02609646
eigenvalues EBANDS = -564.77779437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53496795 eV
energy without entropy = -90.56106441 energy(sigma->0) = -90.54366677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2353149E-02 (-0.3496815E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0633091 magnetization
Broyden mixing:
rms(total) = 0.28385E-02 rms(broyden)= 0.28378E-02
rms(prec ) = 0.40791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
6.0124 2.7318 2.5145 1.7496 1.0411 1.0411 1.0831 1.0831 0.9028 1.0311
1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.10421464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08691166
PAW double counting = 5852.17533051 -5790.70902656
entropy T*S EENTRO = 0.02623874
eigenvalues EBANDS = -564.66477756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53732110 eV
energy without entropy = -90.56355984 energy(sigma->0) = -90.54606735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.8813349E-03 (-0.5356179E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0632632 magnetization
Broyden mixing:
rms(total) = 0.20830E-02 rms(broyden)= 0.20829E-02
rms(prec ) = 0.28931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
6.8000 3.0076 2.2566 2.2566 1.0925 1.0925 1.2703 1.2703 1.1285 1.1285
0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.20188845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08870925
PAW double counting = 5853.47669970 -5792.01146215
entropy T*S EENTRO = 0.02620256
eigenvalues EBANDS = -564.56868010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53820244 eV
energy without entropy = -90.56440500 energy(sigma->0) = -90.54693662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.6362688E-03 (-0.1688405E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0635684 magnetization
Broyden mixing:
rms(total) = 0.12278E-02 rms(broyden)= 0.12257E-02
rms(prec ) = 0.16477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.2796 3.5949 2.6078 2.1507 1.0984 1.0984 1.3783 1.1050 1.1050 0.9920
0.9920 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.07966098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08121367
PAW double counting = 5852.11664725 -5790.65058870
entropy T*S EENTRO = 0.02599308
eigenvalues EBANDS = -564.68465977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53883871 eV
energy without entropy = -90.56483178 energy(sigma->0) = -90.54750306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1192488E-03 (-0.1740818E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0635320 magnetization
Broyden mixing:
rms(total) = 0.10545E-02 rms(broyden)= 0.10545E-02
rms(prec ) = 0.13196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.5008 3.7526 2.6141 2.2176 1.5427 1.1202 1.1202 1.1095 1.1095 0.9373
0.9508 0.9508 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.10562768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08240772
PAW double counting = 5852.66998228 -5791.20439485
entropy T*S EENTRO = 0.02608195
eigenvalues EBANDS = -564.65962413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53895796 eV
energy without entropy = -90.56503991 energy(sigma->0) = -90.54765194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.7227058E-04 (-0.1882372E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0634177 magnetization
Broyden mixing:
rms(total) = 0.41154E-03 rms(broyden)= 0.41066E-03
rms(prec ) = 0.54774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.6172 4.2887 2.6341 2.3943 1.8357 1.1338 1.1338 1.1164 1.1164 1.0961
1.0961 0.9422 0.9422 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.10709788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08245169
PAW double counting = 5852.69776691 -5791.23214115
entropy T*S EENTRO = 0.02614953
eigenvalues EBANDS = -564.65837608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53903023 eV
energy without entropy = -90.56517976 energy(sigma->0) = -90.54774674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5499564E-04 (-0.4974150E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0633949 magnetization
Broyden mixing:
rms(total) = 0.23389E-03 rms(broyden)= 0.23383E-03
rms(prec ) = 0.32149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
7.8161 4.7091 2.6675 2.6675 1.9222 1.1074 1.1074 1.4416 1.0113 1.0113
1.1349 1.1349 1.0298 0.9368 0.9368 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.09481125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08221521
PAW double counting = 5852.92395545 -5791.45820938
entropy T*S EENTRO = 0.02615914
eigenvalues EBANDS = -564.67061115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53908522 eV
energy without entropy = -90.56524436 energy(sigma->0) = -90.54780494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1819283E-04 (-0.3452496E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0633897 magnetization
Broyden mixing:
rms(total) = 0.12889E-03 rms(broyden)= 0.12867E-03
rms(prec ) = 0.17214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.8632 4.8720 2.7645 2.6853 1.7942 1.5477 1.1118 1.1118 1.1703 1.1703
1.1009 1.1009 0.9445 0.9445 0.9444 0.9939 0.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.09382555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08221243
PAW double counting = 5852.83173806 -5791.36594382
entropy T*S EENTRO = 0.02617816
eigenvalues EBANDS = -564.67167944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53910341 eV
energy without entropy = -90.56528157 energy(sigma->0) = -90.54782947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.5949961E-05 (-0.1041128E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0633897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.01706556
-Hartree energ DENC = -3124.09171887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08208534
PAW double counting = 5852.68081936 -5791.21497872
entropy T*S EENTRO = 0.02616970
eigenvalues EBANDS = -564.67370293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53910936 eV
energy without entropy = -90.56527907 energy(sigma->0) = -90.54783260
--------------------------------------------------------------------------------------------------------
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 -79.6971 2 -79.5727 3 -79.5945 4 -79.5506 5 -93.1027
6 -93.0807 7 -93.0631 8 -93.3263 9 -39.6519 10 -39.6356
11 -39.6782 12 -39.7101 13 -39.5757 14 -39.5816 15 -40.6050
16 -39.7790 17 -39.7019 18 -41.0157
E-fermi : -5.7431 XC(G=0): -2.5632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.7592 2.00000
3 -23.6834 2.00000
4 -23.1119 2.00000
5 -14.2943 2.00000
6 -13.0852 2.00000
7 -12.9737 2.00000
8 -11.2550 2.00000
9 -10.7153 2.00000
10 -9.8465 2.00000
11 -9.5909 2.00000
12 -9.2382 2.00000
13 -9.1833 2.00000
14 -8.7385 2.00000
15 -8.5872 2.00000
16 -8.3773 2.00000
17 -8.1442 2.00000
18 -7.5212 2.00000
19 -7.4373 2.00000
20 -7.0590 2.00000
21 -6.9890 2.00000
22 -6.3221 2.00033
23 -6.1996 2.00579
24 -6.0306 2.06064
25 -5.8883 1.93709
26 0.0605 0.00000
27 0.2585 0.00000
28 0.4300 0.00000
29 0.6338 0.00000
30 0.8955 0.00000
31 1.3599 0.00000
32 1.4048 0.00000
33 1.4464 0.00000
34 1.5888 0.00000
35 1.6828 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2862 2.00000
2 -23.7597 2.00000
3 -23.6839 2.00000
4 -23.1124 2.00000
5 -14.2944 2.00000
6 -13.0855 2.00000
7 -12.9741 2.00000
8 -11.2555 2.00000
9 -10.7154 2.00000
10 -9.8453 2.00000
11 -9.5924 2.00000
12 -9.2394 2.00000
13 -9.1844 2.00000
14 -8.7377 2.00000
15 -8.5882 2.00000
16 -8.3772 2.00000
17 -8.1447 2.00000
18 -7.5221 2.00000
19 -7.4385 2.00000
20 -7.0598 2.00000
21 -6.9903 2.00000
22 -6.3232 2.00032
23 -6.2003 2.00571
24 -6.0286 2.06147
25 -5.8933 1.95293
26 0.2363 0.00000
27 0.2550 0.00000
28 0.4310 0.00000
29 0.6812 0.00000
30 0.8441 0.00000
31 1.0223 0.00000
32 1.3709 0.00000
33 1.4308 0.00000
34 1.5865 0.00000
35 1.7361 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2863 2.00000
2 -23.7597 2.00000
3 -23.6838 2.00000
4 -23.1124 2.00000
5 -14.2928 2.00000
6 -13.0900 2.00000
7 -12.9746 2.00000
8 -11.2449 2.00000
9 -10.7093 2.00000
10 -9.8706 2.00000
11 -9.5945 2.00000
12 -9.2483 2.00000
13 -9.1819 2.00000
14 -8.7393 2.00000
15 -8.5800 2.00000
16 -8.3459 2.00000
17 -8.1603 2.00000
18 -7.5160 2.00000
19 -7.4311 2.00000
20 -7.0586 2.00000
21 -6.9889 2.00000
22 -6.3212 2.00034
23 -6.2261 2.00336
24 -6.0385 2.05733
25 -5.8817 1.91482
26 0.1579 0.00000
27 0.3306 0.00000
28 0.4732 0.00000
29 0.6181 0.00000
30 0.9455 0.00000
31 1.2162 0.00000
32 1.2890 0.00000
33 1.4371 0.00000
34 1.6966 0.00000
35 1.7181 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2864 2.00000
2 -23.7596 2.00000
3 -23.6838 2.00000
4 -23.1125 2.00000
5 -14.2944 2.00000
6 -13.0854 2.00000
7 -12.9740 2.00000
8 -11.2555 2.00000
9 -10.7157 2.00000
10 -9.8468 2.00000
11 -9.5915 2.00000
12 -9.2386 2.00000
13 -9.1846 2.00000
14 -8.7386 2.00000
15 -8.5869 2.00000
16 -8.3778 2.00000
17 -8.1452 2.00000
18 -7.5219 2.00000
19 -7.4381 2.00000
20 -7.0602 2.00000
21 -6.9883 2.00000
22 -6.3230 2.00032
23 -6.2015 2.00557
24 -6.0309 2.06052
25 -5.8901 1.94287
26 0.1770 0.00000
27 0.2563 0.00000
28 0.5243 0.00000
29 0.6413 0.00000
30 0.8140 0.00000
31 0.8918 0.00000
32 1.3517 0.00000
33 1.4710 0.00000
34 1.7058 0.00000
35 1.8609 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2863 2.00000
2 -23.7598 2.00000
3 -23.6838 2.00000
4 -23.1123 2.00000
5 -14.2929 2.00000
6 -13.0900 2.00000
7 -12.9747 2.00000
8 -11.2447 2.00000
9 -10.7088 2.00000
10 -9.8691 2.00000
11 -9.5956 2.00000
12 -9.2490 2.00000
13 -9.1826 2.00000
14 -8.7379 2.00000
15 -8.5806 2.00000
16 -8.3453 2.00000
17 -8.1606 2.00000
18 -7.5158 2.00000
19 -7.4316 2.00000
20 -7.0584 2.00000
21 -6.9895 2.00000
22 -6.3209 2.00034
23 -6.2263 2.00334
24 -6.0357 2.05852
25 -5.8861 1.92979
26 0.2910 0.00000
27 0.3869 0.00000
28 0.5636 0.00000
29 0.6380 0.00000
30 0.8838 0.00000
31 0.9428 0.00000
32 1.3417 0.00000
33 1.4251 0.00000
34 1.5082 0.00000
35 1.6499 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2863 2.00000
2 -23.7596 2.00000
3 -23.6838 2.00000
4 -23.1124 2.00000
5 -14.2929 2.00000
6 -13.0900 2.00000
7 -12.9746 2.00000
8 -11.2447 2.00000
9 -10.7092 2.00000
10 -9.8706 2.00000
11 -9.5946 2.00000
12 -9.2482 2.00000
13 -9.1828 2.00000
14 -8.7389 2.00000
15 -8.5791 2.00000
16 -8.3459 2.00000
17 -8.1609 2.00000
18 -7.5159 2.00000
19 -7.4309 2.00000
20 -7.0586 2.00000
21 -6.9876 2.00000
22 -6.3211 2.00034
23 -6.2272 2.00328
24 -6.0379 2.05760
25 -5.8830 1.91918
26 0.2225 0.00000
27 0.4133 0.00000
28 0.4508 0.00000
29 0.6619 0.00000
30 0.9525 0.00000
31 1.0341 0.00000
32 1.2445 0.00000
33 1.4214 0.00000
34 1.5510 0.00000
35 1.6492 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2863 2.00000
2 -23.7596 2.00000
3 -23.6838 2.00000
4 -23.1124 2.00000
5 -14.2944 2.00000
6 -13.0855 2.00000
7 -12.9741 2.00000
8 -11.2555 2.00000
9 -10.7153 2.00000
10 -9.8454 2.00000
11 -9.5924 2.00000
12 -9.2393 2.00000
13 -9.1853 2.00000
14 -8.7374 2.00000
15 -8.5872 2.00000
16 -8.3772 2.00000
17 -8.1453 2.00000
18 -7.5221 2.00000
19 -7.4386 2.00000
20 -7.0598 2.00000
21 -6.9891 2.00000
22 -6.3228 2.00033
23 -6.2016 2.00556
24 -6.0279 2.06174
25 -5.8945 1.95636
26 0.2172 0.00000
27 0.2926 0.00000
28 0.5653 0.00000
29 0.7631 0.00000
30 0.8520 0.00000
31 0.9602 0.00000
32 1.2099 0.00000
33 1.3710 0.00000
34 1.5121 0.00000
35 1.6453 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.7593 2.00000
3 -23.6835 2.00000
4 -23.1120 2.00000
5 -14.2927 2.00000
6 -13.0897 2.00000
7 -12.9745 2.00000
8 -11.2443 2.00000
9 -10.7084 2.00000
10 -9.8688 2.00000
11 -9.5954 2.00000
12 -9.2485 2.00000
13 -9.1832 2.00000
14 -8.7372 2.00000
15 -8.5792 2.00000
16 -8.3448 2.00000
17 -8.1607 2.00000
18 -7.5154 2.00000
19 -7.4309 2.00000
20 -7.0580 2.00000
21 -6.9879 2.00000
22 -6.3203 2.00035
23 -6.2269 2.00330
24 -6.0346 2.05899
25 -5.8866 1.93155
26 0.2842 0.00000
27 0.4343 0.00000
28 0.5599 0.00000
29 0.6929 0.00000
30 0.9581 0.00000
31 1.0771 0.00000
32 1.2338 0.00000
33 1.3179 0.00000
34 1.5154 0.00000
35 1.6441 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
13.681 -16.763 -0.042 -0.021 0.005 0.052 0.027 -0.007
-16.763 20.569 0.053 0.027 -0.007 -0.067 -0.034 0.009
-0.042 0.053 -10.252 0.013 -0.042 12.665 -0.017 0.056
-0.021 0.027 0.013 -10.251 0.058 -0.017 12.662 -0.077
0.005 -0.007 -0.042 0.058 -10.348 0.056 -0.077 12.793
0.052 -0.067 12.665 -0.017 0.056 -15.565 0.023 -0.075
0.027 -0.034 -0.017 12.662 -0.077 0.023 -15.561 0.104
-0.007 0.009 0.056 -0.077 12.793 -0.075 0.104 -15.736
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.147 0.074 -0.019 0.059 0.030 -0.008
0.574 0.140 0.136 0.069 -0.017 0.027 0.014 -0.003
0.147 0.136 2.274 -0.028 0.082 0.283 -0.018 0.057
0.074 0.069 -0.028 2.283 -0.120 -0.018 0.282 -0.081
-0.019 -0.017 0.082 -0.120 2.462 0.057 -0.081 0.413
0.059 0.027 0.283 -0.018 0.057 0.040 -0.005 0.016
0.030 0.014 -0.018 0.282 -0.081 -0.005 0.041 -0.023
-0.008 -0.003 0.057 -0.081 0.413 0.016 -0.023 0.077
------------------------ 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 156.48572 1294.53948 -296.01019 -71.87532 -103.73138 -715.83213
Hartree 861.52337 1717.53269 545.04624 -58.27504 -70.29676 -472.68089
E(xc) -204.60799 -203.91287 -205.02895 -0.07766 -0.13863 -0.63491
Local -1595.72829 -3569.44024 -839.72132 130.85771 170.19592 1166.81715
n-local 13.72209 14.63564 15.30291 1.03797 0.28112 0.42880
augment 7.73098 6.93661 7.93416 -0.20392 0.09126 0.65020
Kinetic 749.29538 733.69173 760.57819 -4.48670 4.02246 21.88600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0456761 1.5160855 -4.3659135 -3.0229737 0.4239880 0.6342051
in kB -6.4818906 2.4290378 -6.9949677 -4.8433400 0.6793040 1.0161091
external PRESSURE = -3.6826068 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.195E+03 0.684E+02 0.447E+02 -.212E+03 -.772E+02 -.213E+01 0.171E+02 0.869E+01 0.407E-03 -.547E-03 -.213E-03
-.146E+03 -.431E+02 0.138E+03 0.151E+03 0.441E+02 -.150E+03 -.401E+01 -.167E+01 0.120E+02 0.551E-03 0.198E-04 -.492E-03
0.732E+02 0.693E+02 -.203E+03 -.686E+02 -.759E+02 0.224E+03 -.458E+01 0.624E+01 -.208E+02 0.878E-04 -.338E-03 0.204E-03
0.124E+03 -.120E+03 0.410E+02 -.137E+03 0.123E+03 -.536E+02 0.135E+02 -.251E+01 0.126E+02 0.448E-03 0.997E-04 0.991E-05
0.117E+03 0.147E+03 -.907E+01 -.120E+03 -.149E+03 0.911E+01 0.220E+01 0.217E+01 0.106E+00 -.338E-03 -.171E-03 0.284E-03
-.172E+03 0.791E+02 0.398E+02 0.175E+03 -.794E+02 -.403E+02 -.322E+01 0.391E+00 0.428E+00 0.496E-03 0.287E-03 -.322E-03
0.105E+03 -.926E+02 -.139E+03 -.106E+03 0.937E+02 0.141E+03 0.132E+01 -.964E+00 -.289E+01 0.168E-04 -.276E-03 0.195E-03
-.628E+02 -.169E+03 0.629E+02 0.683E+02 0.169E+03 -.645E+02 -.575E+01 0.226E+00 0.209E+01 0.504E-03 0.319E-04 -.284E-03
0.102E+02 0.426E+02 -.277E+02 -.102E+02 -.453E+02 0.295E+02 0.668E-02 0.265E+01 -.180E+01 -.173E-04 -.958E-04 0.293E-04
0.452E+02 0.165E+02 0.277E+02 -.475E+02 -.165E+02 -.297E+02 0.242E+01 -.214E-01 0.198E+01 -.902E-04 -.585E-04 -.361E-04
-.304E+02 0.228E+02 0.418E+02 0.317E+02 -.242E+02 -.446E+02 -.118E+01 0.118E+01 0.278E+01 0.844E-04 -.529E-04 -.917E-04
-.459E+02 0.827E+01 -.289E+02 0.480E+02 -.832E+01 0.313E+02 -.209E+01 -.964E-01 -.237E+01 0.932E-04 -.185E-04 0.175E-04
0.508E+02 -.144E+02 -.151E+02 -.538E+02 0.149E+02 0.151E+02 0.313E+01 -.437E+00 -.192E+00 -.887E-04 -.284E-04 0.379E-04
-.928E+01 -.256E+02 -.484E+02 0.108E+02 0.269E+02 0.508E+02 -.145E+01 -.132E+01 -.249E+01 0.493E-04 0.408E-04 0.654E-04
-.303E+01 -.412E+02 0.160E+02 0.511E+01 0.445E+02 -.179E+02 -.276E+01 -.295E+01 0.213E+01 0.724E-04 0.125E-03 -.148E-04
-.403E+01 -.285E+02 0.467E+02 0.358E+01 0.296E+02 -.492E+02 0.948E-02 -.118E+01 0.286E+01 0.779E-04 0.594E-04 -.408E-04
-.372E+02 -.345E+02 -.188E+02 0.388E+02 0.360E+02 0.204E+02 -.201E+01 -.156E+01 -.166E+01 0.336E-04 0.659E-04 -.332E-04
0.311E+02 -.314E+02 -.412E+01 -.337E+02 0.298E+02 0.582E+01 0.321E+01 0.271E+01 -.225E+01 0.505E-04 0.163E-03 -.872E-05
-----------------------------------------------------------------------------------------------
0.337E+01 -.199E+02 -.113E+02 -.355E-13 -.462E-13 0.533E-13 -.337E+01 0.199E+02 0.113E+02 0.244E-02 -.694E-03 -.694E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70068 2.27317 4.89579 0.106631 -0.013520 -0.061698
5.58397 4.73677 4.17944 0.665744 -0.707553 -0.280498
3.22082 3.54218 6.75612 0.001225 -0.360561 -0.004666
3.51341 5.76228 5.26372 0.280775 -0.227504 0.012924
3.29743 2.24236 5.74513 -0.086493 0.024672 0.142790
6.00186 3.19091 4.48754 -0.092777 0.110360 -0.095231
2.92625 5.15259 6.68420 0.049924 0.131783 -0.090256
4.94153 6.19654 4.45606 -0.301084 -0.193763 0.421735
3.29167 1.01371 6.57965 -0.004760 0.000211 0.009790
2.14120 2.25847 4.79661 0.104052 0.017950 0.019635
6.54955 2.63801 3.22932 0.108755 -0.133507 -0.021848
6.98480 3.21955 5.60441 0.044975 -0.145366 0.042617
1.45282 5.37088 6.75737 0.093623 0.075932 -0.149583
3.61440 5.78166 7.84589 0.021874 0.020622 -0.056155
3.79797 8.01728 4.63914 -0.679173 0.426702 0.293029
4.87917 6.79672 3.07565 -0.435404 -0.044013 0.427622
5.91471 6.98409 5.30396 -0.446821 -0.117831 -0.060344
3.28863 7.54801 5.01060 0.568932 1.135385 -0.549864
-----------------------------------------------------------------------------------
total drift: 0.001583 -0.014755 0.008934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5391093640 eV
energy without entropy= -90.5652790663 energy(sigma->0) = -90.54783260
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.233 2.999 0.005 4.236
3 1.238 2.972 0.005 4.215
4 1.237 2.962 0.005 4.204
5 0.672 0.956 0.304 1.933
6 0.672 0.961 0.313 1.946
7 0.672 0.956 0.305 1.933
8 0.668 0.928 0.297 1.893
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.147 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.72 1.24 26.10
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.907
User time (sec): 160.079
System time (sec): 0.828
Elapsed time (sec): 161.095
Maximum memory used (kb): 888632.
Average memory used (kb): N/A
Minor page faults: 173911
Major page faults: 0
Voluntary context switches: 3103