./iterations/neb0_image07_iter222_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 06:51:28
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 0.475 0.226 0.497- 5 1.64 6 1.64
2 0.597 0.460 0.426- 8 1.64 6 1.65
3 0.309 0.349 0.675- 5 1.65 7 1.65
4 0.351 0.551 0.500- 7 1.65 8 1.65
5 0.335 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.589 0.432- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.099 0.674- 5 1.48
10 0.223 0.201 0.485- 5 1.49
11 0.660 0.233 0.327- 6 1.49
12 0.717 0.287 0.563- 6 1.49
13 0.147 0.550 0.647- 7 1.49
14 0.367 0.580 0.757- 7 1.49
15 0.341 0.927 0.506- 18 0.75
16 0.470 0.633 0.293- 8 1.48
17 0.558 0.694 0.518- 8 1.49
18 0.313 0.871 0.547- 15 0.75
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)
0.475162000 0.226204600 0.496687460
0.596874330 0.459927550 0.426064630
0.309430140 0.348645350 0.674942340
0.350631990 0.550519420 0.500301000
0.335230490 0.215014070 0.581715930
0.616067870 0.298767880 0.453337170
0.290916880 0.510841300 0.648528760
0.496187040 0.589367350 0.432368880
0.343621130 0.098985840 0.673594430
0.222879940 0.201140780 0.485256140
0.659506600 0.232732380 0.327447950
0.716855610 0.286661920 0.562785680
0.147307490 0.550146130 0.647142120
0.367220560 0.579502840 0.756624720
0.341044450 0.926581490 0.505639660
0.470203450 0.633317390 0.293038170
0.557827650 0.693556060 0.518422950
0.313118280 0.870605470 0.547159770
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)
0.47516200 0.22620460 0.49668746
0.59687433 0.45992755 0.42606463
0.30943014 0.34864535 0.67494234
0.35063199 0.55051942 0.50030100
0.33523049 0.21501407 0.58171593
0.61606787 0.29876788 0.45333717
0.29091688 0.51084130 0.64852876
0.49618704 0.58936735 0.43236888
0.34362113 0.09898584 0.67359443
0.22287994 0.20114078 0.48525614
0.65950660 0.23273238 0.32744795
0.71685561 0.28666192 0.56278568
0.14730749 0.55014613 0.64714212
0.36722056 0.57950284 0.75662472
0.34104445 0.92658149 0.50563966
0.47020345 0.63331739 0.29303817
0.55782765 0.69355606 0.51842295
0.31311828 0.87060547 0.54715977
position of ions in cartesian coordinates (Angst):
4.75162000 2.26204600 4.96687460
5.96874330 4.59927550 4.26064630
3.09430140 3.48645350 6.74942340
3.50631990 5.50519420 5.00301000
3.35230490 2.15014070 5.81715930
6.16067870 2.98767880 4.53337170
2.90916880 5.10841300 6.48528760
4.96187040 5.89367350 4.32368880
3.43621130 0.98985840 6.73594430
2.22879940 2.01140780 4.85256140
6.59506600 2.32732380 3.27447950
7.16855610 2.86661920 5.62785680
1.47307490 5.50146130 6.47142120
3.67220560 5.79502840 7.56624720
3.41044450 9.26581490 5.05639660
4.70203450 6.33317390 2.93038170
5.57827650 6.93556060 5.18422950
3.13118280 8.70605470 5.47159770
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3709781E+03 (-0.1432187E+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 = 1093.36258628
-Hartree energ DENC = -2885.28123439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13530513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00189797
eigenvalues EBANDS = -269.96147979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.97809725 eV
energy without entropy = 370.97999522 energy(sigma->0) = 370.97872990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672523E+03 (-0.3552832E+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 = 1093.36258628
-Hartree energ DENC = -2885.28123439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13530513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01066420
eigenvalues EBANDS = -637.22638462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72575459 eV
energy without entropy = 3.71509039 energy(sigma->0) = 3.72219985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1003925E+03 (-0.1000902E+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 = 1093.36258628
-Hartree energ DENC = -2885.28123439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13530513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01515134
eigenvalues EBANDS = -737.62336158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66673522 eV
energy without entropy = -96.68188657 energy(sigma->0) = -96.67178567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4413203E+01 (-0.4401436E+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 = 1093.36258628
-Hartree energ DENC = -2885.28123439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13530513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01911572
eigenvalues EBANDS = -742.04052849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07993776 eV
energy without entropy = -101.09905348 energy(sigma->0) = -101.08630967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8776812E-01 (-0.8771599E-01)
number of electron 50.0000048 magnetization
augmentation part 2.6912862 magnetization
Broyden mixing:
rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27634E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -2885.28123439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13530513
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01877658
eigenvalues EBANDS = -742.12795747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16770588 eV
energy without entropy = -101.18648246 energy(sigma->0) = -101.17396474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8599173E+01 (-0.3074157E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1216150 magnetization
Broyden mixing:
rms(total) = 0.11831E+01 rms(broyden)= 0.11828E+01
rms(prec ) = 0.13151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -2986.60227673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93972453
PAW double counting = 3146.52606591 -3084.90076282
entropy T*S EENTRO = 0.01988294
eigenvalues EBANDS = -637.54890453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56853322 eV
energy without entropy = -92.58841616 energy(sigma->0) = -92.57516086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8466061E+00 (-0.1733897E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0364415 magnetization
Broyden mixing:
rms(total) = 0.48004E+00 rms(broyden)= 0.47997E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1153 1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3012.76037577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08976789
PAW double counting = 4841.55779905 -4780.04899894
entropy T*S EENTRO = 0.01819927
eigenvalues EBANDS = -612.57605609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72192712 eV
energy without entropy = -91.74012638 energy(sigma->0) = -91.72799354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3739556E+00 (-0.5472301E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0569969 magnetization
Broyden mixing:
rms(total) = 0.16102E+00 rms(broyden)= 0.16100E+00
rms(prec ) = 0.22006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.1931 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3028.29189170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38232829
PAW double counting = 5610.41552737 -5548.91492450
entropy T*S EENTRO = 0.01603348
eigenvalues EBANDS = -597.95278191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34797150 eV
energy without entropy = -91.36400498 energy(sigma->0) = -91.35331599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8077449E-01 (-0.1301788E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0577472 magnetization
Broyden mixing:
rms(total) = 0.41993E-01 rms(broyden)= 0.41972E-01
rms(prec ) = 0.84655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
2.4355 1.0914 1.0914 1.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3044.01726005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38124619
PAW double counting = 5907.91018909 -5846.46522249
entropy T*S EENTRO = 0.01553415
eigenvalues EBANDS = -583.08942137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26719701 eV
energy without entropy = -91.28273116 energy(sigma->0) = -91.27237506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8717663E-02 (-0.3934118E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0483057 magnetization
Broyden mixing:
rms(total) = 0.28373E-01 rms(broyden)= 0.28363E-01
rms(prec ) = 0.51933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4880 2.4880 0.9606 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3053.52840361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75167525
PAW double counting = 5920.65265865 -5859.21873030
entropy T*S EENTRO = 0.01608632
eigenvalues EBANDS = -573.92950314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25847935 eV
energy without entropy = -91.27456567 energy(sigma->0) = -91.26384146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4370916E-02 (-0.1105453E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0548389 magnetization
Broyden mixing:
rms(total) = 0.14160E-01 rms(broyden)= 0.14152E-01
rms(prec ) = 0.29638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
2.7491 1.8538 1.8538 0.9717 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3055.21218652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67893095
PAW double counting = 5842.20604137 -5780.72807365
entropy T*S EENTRO = 0.01636241
eigenvalues EBANDS = -572.22166230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26285026 eV
energy without entropy = -91.27921267 energy(sigma->0) = -91.26830440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3002007E-02 (-0.2499928E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0538807 magnetization
Broyden mixing:
rms(total) = 0.85771E-02 rms(broyden)= 0.85763E-02
rms(prec ) = 0.18072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7971
3.6762 2.5591 2.0522 1.1453 1.1453 0.9692 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3058.11803996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78243101
PAW double counting = 5864.61999937 -5803.14288505
entropy T*S EENTRO = 0.01618444
eigenvalues EBANDS = -569.42127956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26585227 eV
energy without entropy = -91.28203671 energy(sigma->0) = -91.27124708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3799525E-02 (-0.1418400E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0532925 magnetization
Broyden mixing:
rms(total) = 0.55206E-02 rms(broyden)= 0.55189E-02
rms(prec ) = 0.98505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7353
3.7175 2.4438 2.1307 0.9355 1.1365 1.1365 1.1909 1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3059.74780256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78636631
PAW double counting = 5856.35248288 -5794.87006947
entropy T*S EENTRO = 0.01619243
eigenvalues EBANDS = -567.80455887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26965180 eV
energy without entropy = -91.28584422 energy(sigma->0) = -91.27504927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.3040395E-02 (-0.9097013E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0537991 magnetization
Broyden mixing:
rms(total) = 0.48092E-02 rms(broyden)= 0.48070E-02
rms(prec ) = 0.74784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
5.0607 2.5493 2.3302 1.1283 1.1283 0.9183 1.0671 1.1759 1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.13638705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78594738
PAW double counting = 5859.73306602 -5798.25187993
entropy T*S EENTRO = 0.01654766
eigenvalues EBANDS = -567.41772375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27269219 eV
energy without entropy = -91.28923985 energy(sigma->0) = -91.27820808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1525934E-02 (-0.3804922E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0526906 magnetization
Broyden mixing:
rms(total) = 0.36672E-02 rms(broyden)= 0.36659E-02
rms(prec ) = 0.53199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
5.7985 2.7468 2.1394 2.0099 1.1323 1.1323 0.9506 0.9506 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.54660722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79712863
PAW double counting = 5865.94758614 -5804.46995837
entropy T*S EENTRO = 0.01648442
eigenvalues EBANDS = -567.01658919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27421812 eV
energy without entropy = -91.29070254 energy(sigma->0) = -91.27971293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1054922E-02 (-0.1935976E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0526490 magnetization
Broyden mixing:
rms(total) = 0.15321E-02 rms(broyden)= 0.15306E-02
rms(prec ) = 0.25772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
6.8715 3.1376 2.5547 1.9814 1.1711 1.1711 1.1686 1.0147 0.9349 0.9924
0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.53196671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79018082
PAW double counting = 5863.46851573 -5801.99026378
entropy T*S EENTRO = 0.01639814
eigenvalues EBANDS = -567.02587473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27527305 eV
energy without entropy = -91.29167119 energy(sigma->0) = -91.28073909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8380134E-03 (-0.1350687E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0530918 magnetization
Broyden mixing:
rms(total) = 0.14576E-02 rms(broyden)= 0.14568E-02
rms(prec ) = 0.19333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.0604 3.4141 2.5347 2.1663 1.6102 0.9815 0.9815 1.1483 1.1483 0.9102
0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.46729612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78613925
PAW double counting = 5862.48338945 -5801.00373327
entropy T*S EENTRO = 0.01634548
eigenvalues EBANDS = -567.08869333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27611106 eV
energy without entropy = -91.29245654 energy(sigma->0) = -91.28155955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2437928E-03 (-0.2102244E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0530237 magnetization
Broyden mixing:
rms(total) = 0.79085E-03 rms(broyden)= 0.79079E-03
rms(prec ) = 0.10239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0464
7.3445 3.9655 2.6355 2.5004 1.7816 1.0375 1.0375 1.1579 1.1579 1.0820
1.0820 0.9419 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.44890293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78483883
PAW double counting = 5861.13472498 -5799.65485101
entropy T*S EENTRO = 0.01638247
eigenvalues EBANDS = -567.10628468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27635485 eV
energy without entropy = -91.29273732 energy(sigma->0) = -91.28181568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1223033E-03 (-0.2676777E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0528801 magnetization
Broyden mixing:
rms(total) = 0.41743E-03 rms(broyden)= 0.41670E-03
rms(prec ) = 0.54577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.5517 4.3255 2.5224 2.5224 1.9165 1.0496 1.0496 1.3131 1.1426 1.1426
1.0390 1.0390 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.44160188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78473699
PAW double counting = 5861.32077086 -5799.84090756
entropy T*S EENTRO = 0.01640890
eigenvalues EBANDS = -567.11362195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27647716 eV
energy without entropy = -91.29288606 energy(sigma->0) = -91.28194679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2709003E-04 (-0.2847726E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0528971 magnetization
Broyden mixing:
rms(total) = 0.20658E-03 rms(broyden)= 0.20652E-03
rms(prec ) = 0.28363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0229
7.7993 4.6071 2.7522 2.4569 1.9428 1.0762 1.0762 1.1127 1.1127 1.1819
1.1819 1.0844 1.0844 0.9040 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.43825140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78481166
PAW double counting = 5861.71835260 -5800.23853817
entropy T*S EENTRO = 0.01639071
eigenvalues EBANDS = -567.11700712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27650425 eV
energy without entropy = -91.29289495 energy(sigma->0) = -91.28196782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1403991E-04 (-0.1751029E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0529065 magnetization
Broyden mixing:
rms(total) = 0.89344E-04 rms(broyden)= 0.89205E-04
rms(prec ) = 0.13442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0843
7.9373 4.8815 2.7662 2.7662 1.9816 1.9816 1.0668 1.0668 1.3373 1.3373
1.1732 1.1732 1.0249 1.0249 0.8949 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.43983832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78494144
PAW double counting = 5861.69298430 -5800.21321429
entropy T*S EENTRO = 0.01638716
eigenvalues EBANDS = -567.11551606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27651829 eV
energy without entropy = -91.29290545 energy(sigma->0) = -91.28198067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1085107E-04 (-0.1526084E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0529020 magnetization
Broyden mixing:
rms(total) = 0.94514E-04 rms(broyden)= 0.94465E-04
rms(prec ) = 0.12106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
7.9996 5.0276 3.1391 2.7054 2.3061 1.9336 1.0780 1.0780 1.1652 1.1652
1.0742 1.0742 1.1000 1.1000 0.9383 0.9383 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.44129075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78499032
PAW double counting = 5861.76276795 -5800.28314538
entropy T*S EENTRO = 0.01638835
eigenvalues EBANDS = -567.11397711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27652914 eV
energy without entropy = -91.29291749 energy(sigma->0) = -91.28199192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4555109E-06 (-0.2544217E-07)
number of electron 50.0000039 magnetization
augmentation part 2.0529020 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.36258628
-Hartree energ DENC = -3060.44134523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78500811
PAW double counting = 5861.80757258 -5800.32794422
entropy T*S EENTRO = 0.01638498
eigenvalues EBANDS = -567.11394329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27652959 eV
energy without entropy = -91.29291458 energy(sigma->0) = -91.28199125
--------------------------------------------------------------------------------------------------------
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 -79.7581 2 -79.7350 3 -79.6556 4 -79.7486 5 -93.1089
6 -93.1922 7 -93.1635 8 -93.1644 9 -39.6460 10 -39.6430
11 -39.6883 12 -39.6618 13 -39.7333 14 -39.7123 15 -40.5661
16 -39.7442 17 -39.7109 18 -40.5484
E-fermi : -5.7232 XC(G=0): -2.5794 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3347 2.00000
2 -23.8110 2.00000
3 -23.7845 2.00000
4 -23.2576 2.00000
5 -14.2363 2.00000
6 -13.0808 2.00000
7 -12.9863 2.00000
8 -11.0458 2.00000
9 -10.3565 2.00000
10 -9.6319 2.00000
11 -9.3550 2.00000
12 -9.3402 2.00000
13 -9.1767 2.00000
14 -8.9917 2.00000
15 -8.7365 2.00000
16 -8.6583 2.00000
17 -8.0989 2.00000
18 -7.6583 2.00000
19 -7.5391 2.00000
20 -7.2386 2.00000
21 -7.0507 2.00000
22 -6.8951 2.00000
23 -6.2726 2.00072
24 -6.1266 2.01512
25 -5.8797 1.97110
26 0.1740 0.00000
27 0.3587 0.00000
28 0.5159 0.00000
29 0.6032 0.00000
30 0.7371 0.00000
31 1.1637 0.00000
32 1.3854 0.00000
33 1.5127 0.00000
34 1.5420 0.00000
35 1.7566 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3351 2.00000
2 -23.8115 2.00000
3 -23.7849 2.00000
4 -23.2582 2.00000
5 -14.2365 2.00000
6 -13.0813 2.00000
7 -12.9867 2.00000
8 -11.0463 2.00000
9 -10.3551 2.00000
10 -9.6332 2.00000
11 -9.3548 2.00000
12 -9.3412 2.00000
13 -9.1791 2.00000
14 -8.9918 2.00000
15 -8.7357 2.00000
16 -8.6593 2.00000
17 -8.0991 2.00000
18 -7.6597 2.00000
19 -7.5405 2.00000
20 -7.2389 2.00000
21 -7.0516 2.00000
22 -6.8958 2.00000
23 -6.2725 2.00072
24 -6.1256 2.01537
25 -5.8853 1.98549
26 0.2993 0.00000
27 0.3298 0.00000
28 0.4917 0.00000
29 0.7165 0.00000
30 0.8057 0.00000
31 0.9329 0.00000
32 1.3081 0.00000
33 1.4696 0.00000
34 1.5028 0.00000
35 1.7537 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3350 2.00000
2 -23.8116 2.00000
3 -23.7850 2.00000
4 -23.2581 2.00000
5 -14.2359 2.00000
6 -13.0831 2.00000
7 -12.9875 2.00000
8 -11.0457 2.00000
9 -10.2811 2.00000
10 -9.7204 2.00000
11 -9.4941 2.00000
12 -9.3319 2.00000
13 -9.1768 2.00000
14 -8.8259 2.00000
15 -8.7378 2.00000
16 -8.6494 2.00000
17 -8.1194 2.00000
18 -7.6584 2.00000
19 -7.5390 2.00000
20 -7.2347 2.00000
21 -7.0635 2.00000
22 -6.9044 2.00000
23 -6.2681 2.00080
24 -6.1262 2.01522
25 -5.8832 1.98026
26 0.2423 0.00000
27 0.2876 0.00000
28 0.5175 0.00000
29 0.5753 0.00000
30 0.9520 0.00000
31 0.9788 0.00000
32 1.3626 0.00000
33 1.5615 0.00000
34 1.6736 0.00000
35 1.8284 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3350 2.00000
2 -23.8115 2.00000
3 -23.7850 2.00000
4 -23.2582 2.00000
5 -14.2365 2.00000
6 -13.0811 2.00000
7 -12.9865 2.00000
8 -11.0464 2.00000
9 -10.3565 2.00000
10 -9.6324 2.00000
11 -9.3555 2.00000
12 -9.3408 2.00000
13 -9.1772 2.00000
14 -8.9926 2.00000
15 -8.7373 2.00000
16 -8.6581 2.00000
17 -8.0997 2.00000
18 -7.6592 2.00000
19 -7.5397 2.00000
20 -7.2392 2.00000
21 -7.0500 2.00000
22 -6.8960 2.00000
23 -6.2747 2.00068
24 -6.1266 2.01513
25 -5.8816 1.97602
26 0.2305 0.00000
27 0.4571 0.00000
28 0.5092 0.00000
29 0.7027 0.00000
30 0.7279 0.00000
31 0.7850 0.00000
32 1.3442 0.00000
33 1.4605 0.00000
34 1.6851 0.00000
35 1.7255 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3350 2.00000
2 -23.8115 2.00000
3 -23.7850 2.00000
4 -23.2582 2.00000
5 -14.2358 2.00000
6 -13.0832 2.00000
7 -12.9875 2.00000
8 -11.0457 2.00000
9 -10.2793 2.00000
10 -9.7206 2.00000
11 -9.4945 2.00000
12 -9.3325 2.00000
13 -9.1785 2.00000
14 -8.8251 2.00000
15 -8.7366 2.00000
16 -8.6500 2.00000
17 -8.1190 2.00000
18 -7.6588 2.00000
19 -7.5394 2.00000
20 -7.2342 2.00000
21 -7.0639 2.00000
22 -6.9041 2.00000
23 -6.2674 2.00082
24 -6.1248 2.01557
25 -5.8881 1.99222
26 0.3105 0.00000
27 0.3369 0.00000
28 0.4999 0.00000
29 0.6270 0.00000
30 0.9367 0.00000
31 1.0463 0.00000
32 1.3944 0.00000
33 1.4240 0.00000
34 1.5207 0.00000
35 1.6392 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3351 2.00000
2 -23.8115 2.00000
3 -23.7849 2.00000
4 -23.2582 2.00000
5 -14.2358 2.00000
6 -13.0831 2.00000
7 -12.9875 2.00000
8 -11.0456 2.00000
9 -10.2808 2.00000
10 -9.7204 2.00000
11 -9.4944 2.00000
12 -9.3318 2.00000
13 -9.1771 2.00000
14 -8.8258 2.00000
15 -8.7379 2.00000
16 -8.6489 2.00000
17 -8.1197 2.00000
18 -7.6584 2.00000
19 -7.5390 2.00000
20 -7.2345 2.00000
21 -7.0624 2.00000
22 -6.9042 2.00000
23 -6.2695 2.00077
24 -6.1254 2.01541
25 -5.8843 1.98291
26 0.2138 0.00000
27 0.3377 0.00000
28 0.5644 0.00000
29 0.6551 0.00000
30 0.9346 0.00000
31 1.0959 0.00000
32 1.2707 0.00000
33 1.4385 0.00000
34 1.4982 0.00000
35 1.7277 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3351 2.00000
2 -23.8114 2.00000
3 -23.7850 2.00000
4 -23.2581 2.00000
5 -14.2366 2.00000
6 -13.0812 2.00000
7 -12.9866 2.00000
8 -11.0463 2.00000
9 -10.3548 2.00000
10 -9.6334 2.00000
11 -9.3549 2.00000
12 -9.3412 2.00000
13 -9.1790 2.00000
14 -8.9923 2.00000
15 -8.7357 2.00000
16 -8.6586 2.00000
17 -8.0996 2.00000
18 -7.6594 2.00000
19 -7.5404 2.00000
20 -7.2386 2.00000
21 -7.0505 2.00000
22 -6.8957 2.00000
23 -6.2740 2.00069
24 -6.1247 2.01560
25 -5.8867 1.98886
26 0.2739 0.00000
27 0.4126 0.00000
28 0.4926 0.00000
29 0.7434 0.00000
30 0.9129 0.00000
31 0.9599 0.00000
32 1.1611 0.00000
33 1.4042 0.00000
34 1.5986 0.00000
35 1.6925 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3346 2.00000
2 -23.8111 2.00000
3 -23.7847 2.00000
4 -23.2578 2.00000
5 -14.2357 2.00000
6 -13.0830 2.00000
7 -12.9872 2.00000
8 -11.0452 2.00000
9 -10.2788 2.00000
10 -9.7203 2.00000
11 -9.4944 2.00000
12 -9.3321 2.00000
13 -9.1785 2.00000
14 -8.8248 2.00000
15 -8.7363 2.00000
16 -8.6491 2.00000
17 -8.1190 2.00000
18 -7.6580 2.00000
19 -7.5389 2.00000
20 -7.2331 2.00000
21 -7.0623 2.00000
22 -6.9034 2.00000
23 -6.2683 2.00080
24 -6.1232 2.01597
25 -5.8888 1.99375
26 0.2492 0.00000
27 0.3824 0.00000
28 0.5378 0.00000
29 0.6367 0.00000
30 1.0827 0.00000
31 1.1981 0.00000
32 1.3659 0.00000
33 1.4321 0.00000
34 1.5090 0.00000
35 1.7060 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
13.693 -16.779 -0.030 -0.021 -0.000 0.037 0.026 0.000
-16.779 20.590 0.038 0.027 0.000 -0.048 -0.034 -0.000
-0.030 0.038 -10.256 0.013 -0.040 12.670 -0.017 0.053
-0.021 0.027 0.013 -10.262 0.061 -0.017 12.678 -0.082
-0.000 0.000 -0.040 0.061 -10.367 0.053 -0.082 12.819
0.037 -0.048 12.670 -0.017 0.053 -15.572 0.023 -0.072
0.026 -0.034 -0.017 12.678 -0.082 0.023 -15.583 0.110
0.000 -0.000 0.053 -0.082 12.819 -0.072 0.110 -15.772
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.104 0.070 -0.001 0.042 0.028 -0.000
0.578 0.139 0.097 0.067 0.001 0.019 0.013 0.000
0.104 0.097 2.252 -0.029 0.078 0.271 -0.018 0.054
0.070 0.067 -0.029 2.289 -0.121 -0.018 0.284 -0.084
-0.001 0.001 0.078 -0.121 2.486 0.054 -0.084 0.425
0.042 0.019 0.271 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.284 -0.084 -0.006 0.041 -0.024
-0.000 0.000 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 328.47585 1152.84776 -387.96314 -75.71646 -143.21697 -680.09357
Hartree 982.14506 1625.14888 453.14585 -55.09596 -92.32487 -442.24461
E(xc) -204.41996 -203.98404 -204.81612 0.03248 -0.18285 -0.60879
Local -1885.56818 -3338.67788 -655.77620 131.62985 228.07699 1099.07080
n-local 14.83405 14.62038 15.90514 -0.75509 0.83859 1.05195
augment 7.39776 6.96388 7.88324 0.08103 0.13895 0.71017
Kinetic 746.46138 733.07237 761.02308 -0.11626 6.72862 21.86118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1409809 -2.4756049 -3.0650847 0.0595943 0.0584528 -0.2528821
in kB -5.0324084 -3.9663580 -4.9108091 0.0954806 0.0936517 -0.4051620
external PRESSURE = -4.6365252 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.175E+03 0.588E+02 0.380E+02 -.187E+03 -.673E+02 0.171E+00 0.122E+02 0.858E+01 0.121E-03 -.360E-04 -.782E-04
-.185E+03 -.658E+02 0.968E+02 0.201E+03 0.717E+02 -.103E+03 -.161E+02 -.597E+01 0.651E+01 0.153E-03 0.303E-04 -.108E-03
0.960E+02 0.523E+02 -.206E+03 -.970E+02 -.577E+02 0.229E+03 0.954E+00 0.563E+01 -.230E+02 -.197E-03 0.870E-04 -.146E-03
0.129E+03 -.124E+03 0.849E+02 -.146E+03 0.124E+03 -.101E+03 0.165E+02 -.681E+00 0.156E+02 0.600E-04 0.187E-03 -.750E-04
0.102E+03 0.146E+03 -.191E+02 -.105E+03 -.149E+03 0.194E+02 0.263E+01 0.269E+01 -.173E+00 -.164E-03 -.171E-03 0.331E-04
-.163E+03 0.882E+02 0.381E+02 0.167E+03 -.898E+02 -.384E+02 -.314E+01 0.167E+01 0.337E+00 0.138E-03 0.487E-03 -.138E-03
0.102E+03 -.107E+03 -.126E+03 -.103E+03 0.109E+03 0.127E+03 0.740E+00 -.245E+01 -.165E+01 -.144E-04 0.202E-03 0.150E-04
-.517E+02 -.159E+03 0.803E+02 0.523E+02 0.162E+03 -.809E+02 -.708E+00 -.314E+01 0.639E+00 0.221E-03 -.275E-03 -.307E-04
0.617E+01 0.401E+02 -.326E+02 -.597E+01 -.426E+02 0.347E+02 -.175E+00 0.254E+01 -.200E+01 -.145E-04 -.433E-04 0.991E-05
0.439E+02 0.195E+02 0.277E+02 -.462E+02 -.199E+02 -.298E+02 0.240E+01 0.292E+00 0.205E+01 -.118E-04 -.128E-04 0.478E-05
-.268E+02 0.260E+02 0.415E+02 0.278E+02 -.274E+02 -.442E+02 -.916E+00 0.143E+01 0.272E+01 0.952E-06 0.244E-04 -.193E-05
-.436E+02 0.125E+02 -.285E+02 0.457E+02 -.128E+02 0.307E+02 -.213E+01 0.229E+00 -.231E+01 -.318E-05 0.305E-04 -.186E-04
0.491E+02 -.196E+02 -.114E+02 -.521E+02 0.204E+02 0.114E+02 0.307E+01 -.860E+00 0.486E-01 0.683E-05 0.896E-05 0.191E-04
-.111E+02 -.288E+02 -.460E+02 0.126E+02 0.303E+02 0.483E+02 -.161E+01 -.143E+01 -.231E+01 -.536E-05 0.333E-04 0.233E-04
-.458E+00 -.837E+01 0.150E+02 0.234E+01 0.120E+02 -.178E+02 -.188E+01 -.375E+01 0.279E+01 0.193E-05 -.235E-04 0.259E-04
0.281E+01 -.256E+02 0.490E+02 -.339E+01 0.266E+02 -.520E+02 0.564E+00 -.934E+00 0.303E+01 0.185E-04 -.749E-05 0.459E-05
-.274E+02 -.414E+02 -.171E+02 0.288E+02 0.437E+02 0.189E+02 -.131E+01 -.224E+01 -.187E+01 -.213E-04 -.166E-04 -.186E-04
0.162E+02 0.102E+02 -.122E+02 -.181E+02 -.140E+02 0.150E+02 0.188E+01 0.375E+01 -.280E+01 0.262E-04 0.228E-04 0.404E-06
-----------------------------------------------------------------------------------------------
-.950E+00 -.898E+01 -.623E+01 0.107E-13 0.373E-13 0.355E-14 0.939E+00 0.899E+01 0.625E+01 0.316E-03 0.527E-03 -.479E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75162 2.26205 4.96687 0.068770 0.058007 0.025477
5.96874 4.59928 4.26065 -0.091572 -0.128914 0.037115
3.09430 3.48645 6.74942 -0.039831 0.217919 -0.107745
3.50632 5.50519 5.00301 0.127244 0.017574 -0.084982
3.35230 2.15014 5.81716 -0.061944 0.039991 0.153313
6.16068 2.98768 4.53337 -0.001663 0.010263 0.011147
2.90917 5.10841 6.48529 -0.044303 -0.125760 0.134139
4.96187 5.89367 4.32369 -0.104703 -0.017843 0.014113
3.43621 0.98986 6.73594 0.030031 0.055308 0.040976
2.22880 2.01141 4.85256 0.014673 -0.048446 -0.072298
6.59507 2.32732 3.27448 0.058551 0.044722 0.016153
7.16856 2.86662 5.62786 -0.061125 -0.091932 -0.049303
1.47307 5.50146 6.47142 0.031912 -0.106738 0.055837
3.67221 5.79503 7.56625 -0.027726 0.048456 -0.038685
3.41044 9.26581 5.05640 -0.003613 -0.091804 -0.038338
4.70203 6.33317 2.93038 -0.014349 0.080180 0.013166
5.57828 6.93556 5.18423 0.126525 0.063549 -0.063840
3.13118 8.70605 5.47160 -0.006876 -0.024531 -0.046243
-----------------------------------------------------------------------------------
total drift: -0.009926 0.009381 0.022521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2765295933 eV
energy without entropy= -91.2929145759 energy(sigma->0) = -91.28199125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.236 2.975 0.005 4.215
3 1.240 2.961 0.006 4.207
4 1.240 2.964 0.006 4.209
5 0.674 0.957 0.305 1.936
6 0.671 0.950 0.305 1.927
7 0.675 0.956 0.299 1.930
8 0.675 0.956 0.304 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.784
User time (sec): 158.940
System time (sec): 0.844
Elapsed time (sec): 159.981
Maximum memory used (kb): 884824.
Average memory used (kb): N/A
Minor page faults: 161959
Major page faults: 0
Voluntary context switches: 4767