iterations/neb0_image01_iter67_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:36:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.241 0.473- 6 1.64 5 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.270 0.645 0.619- 18 0.96 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.48
14 0.341 0.546 0.847- 7 1.49
15 0.387 0.670 0.345- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.701 0.620- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467911010 0.240572010 0.472552160
0.551713160 0.475165410 0.367844320
0.332230750 0.379633870 0.658603610
0.269669190 0.644700910 0.619131590
0.328390010 0.248897540 0.559251660
0.598524390 0.331244170 0.430639480
0.264304430 0.515120690 0.722588910
0.530031420 0.637962200 0.374332000
0.319426860 0.125688420 0.642171840
0.213108760 0.260142990 0.465517170
0.671183380 0.256906600 0.324571470
0.682469230 0.356281990 0.551438650
0.119976230 0.490012030 0.746232230
0.340758730 0.545893310 0.846695630
0.387317110 0.670001000 0.345223860
0.619059660 0.702691690 0.274199840
0.566287410 0.690887670 0.510037940
0.347724400 0.700715460 0.620025640
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)
0.46791101 0.24057201 0.47255216
0.55171316 0.47516541 0.36784432
0.33223075 0.37963387 0.65860361
0.26966919 0.64470091 0.61913159
0.32839001 0.24889754 0.55925166
0.59852439 0.33124417 0.43063948
0.26430443 0.51512069 0.72258891
0.53003142 0.63796220 0.37433200
0.31942686 0.12568842 0.64217184
0.21310876 0.26014299 0.46551717
0.67118338 0.25690660 0.32457147
0.68246923 0.35628199 0.55143865
0.11997623 0.49001203 0.74623223
0.34075873 0.54589331 0.84669563
0.38731711 0.67000100 0.34522386
0.61905966 0.70269169 0.27419984
0.56628741 0.69088767 0.51003794
0.34772440 0.70071546 0.62002564
position of ions in cartesian coordinates (Angst):
4.67911010 2.40572010 4.72552160
5.51713160 4.75165410 3.67844320
3.32230750 3.79633870 6.58603610
2.69669190 6.44700910 6.19131590
3.28390010 2.48897540 5.59251660
5.98524390 3.31244170 4.30639480
2.64304430 5.15120690 7.22588910
5.30031420 6.37962200 3.74332000
3.19426860 1.25688420 6.42171840
2.13108760 2.60142990 4.65517170
6.71183380 2.56906600 3.24571470
6.82469230 3.56281990 5.51438650
1.19976230 4.90012030 7.46232230
3.40758730 5.45893310 8.46695630
3.87317110 6.70001000 3.45223860
6.19059660 7.02691690 2.74199840
5.66287410 6.90887670 5.10037940
3.47724400 7.00715460 6.20025640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3666690E+03 (-0.1429867E+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 = 875.22775376
-Hartree energ DENC = -2669.60672626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87832990
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00555485
eigenvalues EBANDS = -271.54961210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.66900844 eV
energy without entropy = 366.67456329 energy(sigma->0) = 366.67086006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632297E+03 (-0.3498070E+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 = 875.22775376
-Hartree energ DENC = -2669.60672626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87832990
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00235019
eigenvalues EBANDS = -634.78718719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43933838 eV
energy without entropy = 3.43698820 energy(sigma->0) = 3.43855499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9917983E+02 (-0.9883875E+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 = 875.22775376
-Hartree energ DENC = -2669.60672626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87832990
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02018606
eigenvalues EBANDS = -733.98485519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74049374 eV
energy without entropy = -95.76067980 energy(sigma->0) = -95.74722243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4461921E+01 (-0.4452618E+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 = 875.22775376
-Hartree energ DENC = -2669.60672626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87832990
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02586053
eigenvalues EBANDS = -738.45245095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20241502 eV
energy without entropy = -100.22827555 energy(sigma->0) = -100.21103520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8783382E-01 (-0.8778342E-01)
number of electron 50.0000130 magnetization
augmentation part 2.6736166 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22192E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2669.60672626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87832990
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02542440
eigenvalues EBANDS = -738.53984864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29024884 eV
energy without entropy = -100.31567325 energy(sigma->0) = -100.29872365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8619653E+01 (-0.3122362E+01)
number of electron 50.0000112 magnetization
augmentation part 2.1094552 magnetization
Broyden mixing:
rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2772.59676014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64103696
PAW double counting = 3101.00976690 -3039.42323557
entropy T*S EENTRO = 0.01801680
eigenvalues EBANDS = -632.18232573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67059583 eV
energy without entropy = -91.68861263 energy(sigma->0) = -91.67660143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8092916E+00 (-0.1820195E+00)
number of electron 50.0000110 magnetization
augmentation part 2.0232492 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48385E+00
rms(prec ) = 0.59022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1376 1.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2798.63663025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71915022
PAW double counting = 4716.94088360 -4655.46272986
entropy T*S EENTRO = 0.01688902
eigenvalues EBANDS = -607.30177186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86130418 eV
energy without entropy = -90.87819320 energy(sigma->0) = -90.86693385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809829E+00 (-0.5530182E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0458795 magnetization
Broyden mixing:
rms(total) = 0.16835E+00 rms(broyden)= 0.16833E+00
rms(prec ) = 0.22891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2064 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2813.67231976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96009046
PAW double counting = 5429.35703384 -5367.88155649
entropy T*S EENTRO = 0.01632539
eigenvalues EBANDS = -593.12279971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48032132 eV
energy without entropy = -90.49664671 energy(sigma->0) = -90.48576312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8565035E-01 (-0.1376145E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0494299 magnetization
Broyden mixing:
rms(total) = 0.42923E-01 rms(broyden)= 0.42900E-01
rms(prec ) = 0.85198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.3702 1.1090 1.1090 1.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2829.73412532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99391931
PAW double counting = 5737.47696664 -5676.05646311
entropy T*S EENTRO = 0.01611060
eigenvalues EBANDS = -577.95398406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39467098 eV
energy without entropy = -90.41078158 energy(sigma->0) = -90.40004118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5633553E-02 (-0.4663999E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0383450 magnetization
Broyden mixing:
rms(total) = 0.31901E-01 rms(broyden)= 0.31887E-01
rms(prec ) = 0.54090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.2756 2.2756 0.9033 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2838.49402065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36097907
PAW double counting = 5771.31740579 -5709.91166093
entropy T*S EENTRO = 0.01586626
eigenvalues EBANDS = -569.54051192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38903742 eV
energy without entropy = -90.40490369 energy(sigma->0) = -90.39432618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3737062E-02 (-0.6856212E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0403141 magnetization
Broyden mixing:
rms(total) = 0.14771E-01 rms(broyden)= 0.14769E-01
rms(prec ) = 0.33103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
2.6853 1.9439 1.0574 1.1232 1.2306 1.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2839.55723277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31734427
PAW double counting = 5720.83427065 -5659.39709579
entropy T*S EENTRO = 0.01573994
eigenvalues EBANDS = -568.46870575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39277449 eV
energy without entropy = -90.40851443 energy(sigma->0) = -90.39802113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3535329E-02 (-0.7241789E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0449980 magnetization
Broyden mixing:
rms(total) = 0.12865E-01 rms(broyden)= 0.12854E-01
rms(prec ) = 0.23139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.6533 2.6009 0.9554 1.1329 1.1329 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2841.91234892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38383997
PAW double counting = 5717.10601405 -5655.65458062
entropy T*S EENTRO = 0.01564898
eigenvalues EBANDS = -566.19778823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39630981 eV
energy without entropy = -90.41195880 energy(sigma->0) = -90.40152614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2805894E-02 (-0.1382942E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0441041 magnetization
Broyden mixing:
rms(total) = 0.78298E-02 rms(broyden)= 0.78289E-02
rms(prec ) = 0.14777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
3.4149 2.5558 2.0143 0.9229 1.0839 1.0839 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2842.81040616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36865961
PAW double counting = 5697.22995944 -5635.77534698
entropy T*S EENTRO = 0.01564705
eigenvalues EBANDS = -565.29053362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39911571 eV
energy without entropy = -90.41476276 energy(sigma->0) = -90.40433139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2877113E-02 (-0.1480079E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0425122 magnetization
Broyden mixing:
rms(total) = 0.60455E-02 rms(broyden)= 0.60421E-02
rms(prec ) = 0.94870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
4.4044 2.5161 2.3236 1.1427 1.1427 1.0745 0.9005 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.24928844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40479230
PAW double counting = 5708.89390398 -5647.44046998
entropy T*S EENTRO = 0.01560206
eigenvalues EBANDS = -563.88943769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40199282 eV
energy without entropy = -90.41759489 energy(sigma->0) = -90.40719351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2218363E-02 (-0.4420604E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0414116 magnetization
Broyden mixing:
rms(total) = 0.46567E-02 rms(broyden)= 0.46552E-02
rms(prec ) = 0.67434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
5.0557 2.6491 2.3534 1.0656 1.0656 1.3606 1.0687 1.0687 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.79716689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41963134
PAW double counting = 5714.09382383 -5652.64365643
entropy T*S EENTRO = 0.01557274
eigenvalues EBANDS = -563.35532072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40421118 eV
energy without entropy = -90.41978392 energy(sigma->0) = -90.40940210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1243738E-02 (-0.7150532E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0432617 magnetization
Broyden mixing:
rms(total) = 0.34966E-02 rms(broyden)= 0.34926E-02
rms(prec ) = 0.48974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
5.7173 2.9323 2.6622 1.6893 1.0120 1.0120 1.1482 1.1482 1.1156 0.9787
0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.73861328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40679058
PAW double counting = 5708.80698093 -5647.35258791
entropy T*S EENTRO = 0.01555889
eigenvalues EBANDS = -563.40648909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40545492 eV
energy without entropy = -90.42101381 energy(sigma->0) = -90.41064122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8660734E-03 (-0.1868693E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0432707 magnetization
Broyden mixing:
rms(total) = 0.20719E-02 rms(broyden)= 0.20713E-02
rms(prec ) = 0.26647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8239
6.3638 3.0051 2.4808 2.0141 0.9897 0.9897 1.1263 1.1263 1.0102 1.0102
0.9525 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.80696043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40606308
PAW double counting = 5710.50372134 -5649.04957352
entropy T*S EENTRO = 0.01556854
eigenvalues EBANDS = -563.33804497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40632100 eV
energy without entropy = -90.42188954 energy(sigma->0) = -90.41151051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1507405E-03 (-0.3454579E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0432801 magnetization
Broyden mixing:
rms(total) = 0.14668E-02 rms(broyden)= 0.14666E-02
rms(prec ) = 0.19365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
6.5122 3.1956 2.4713 2.4713 1.5329 0.9993 0.9993 1.1345 1.1345 1.0805
1.0805 0.8781 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.75321715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40252223
PAW double counting = 5709.57271177 -5648.11808781
entropy T*S EENTRO = 0.01556573
eigenvalues EBANDS = -563.38887145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40647174 eV
energy without entropy = -90.42203747 energy(sigma->0) = -90.41166031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2713748E-03 (-0.5962779E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0428603 magnetization
Broyden mixing:
rms(total) = 0.46021E-03 rms(broyden)= 0.45907E-03
rms(prec ) = 0.65110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
7.2783 3.9892 2.6417 2.3214 1.6368 0.9797 0.9797 1.1054 1.1054 1.0726
1.0726 0.9437 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.76496915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40336307
PAW double counting = 5711.52734219 -5650.07305641
entropy T*S EENTRO = 0.01556100
eigenvalues EBANDS = -563.37788876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40674311 eV
energy without entropy = -90.42230411 energy(sigma->0) = -90.41193011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3418056E-04 (-0.5439052E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0428052 magnetization
Broyden mixing:
rms(total) = 0.51995E-03 rms(broyden)= 0.51981E-03
rms(prec ) = 0.66199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.4311 4.0811 2.6673 2.2133 1.9585 1.0195 1.0195 1.1083 1.1083 1.1638
1.1638 0.9871 0.9871 0.9328 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.76421372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40346478
PAW double counting = 5711.73548263 -5650.28137049
entropy T*S EENTRO = 0.01556171
eigenvalues EBANDS = -563.37860714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40677729 eV
energy without entropy = -90.42233900 energy(sigma->0) = -90.41196453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4112980E-04 (-0.5347003E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0427746 magnetization
Broyden mixing:
rms(total) = 0.40056E-03 rms(broyden)= 0.40045E-03
rms(prec ) = 0.50802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.7388 4.6452 2.7709 2.6649 1.9802 1.5472 1.0026 1.0026 1.1478 1.1478
1.1378 1.1378 0.9319 0.9319 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.76708481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40398746
PAW double counting = 5711.35761758 -5649.90372674
entropy T*S EENTRO = 0.01556361
eigenvalues EBANDS = -563.37608047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40681842 eV
energy without entropy = -90.42238203 energy(sigma->0) = -90.41200629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2147732E-04 (-0.4515724E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0428378 magnetization
Broyden mixing:
rms(total) = 0.28610E-03 rms(broyden)= 0.28601E-03
rms(prec ) = 0.35990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
7.7859 4.6981 2.7825 2.7825 2.1054 1.7818 1.0025 1.0025 1.0988 1.0988
1.0939 1.0939 0.9443 0.9443 0.9047 0.8610 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.74810874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40299931
PAW double counting = 5710.62114111 -5649.16709624
entropy T*S EENTRO = 0.01556279
eigenvalues EBANDS = -563.39424308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40683990 eV
energy without entropy = -90.42240269 energy(sigma->0) = -90.41202750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2837785E-05 (-0.2493901E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0428378 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.22775376
-Hartree energ DENC = -2844.74455786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40277228
PAW double counting = 5710.45445314 -5649.00034131
entropy T*S EENTRO = 0.01556079
eigenvalues EBANDS = -563.39763474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40684274 eV
energy without entropy = -90.42240353 energy(sigma->0) = -90.41202967
--------------------------------------------------------------------------------------------------------
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 -79.6604 2 -79.6899 3 -79.6879 4 -79.6334 5 -93.1305
6 -93.0981 7 -93.0149 8 -92.7989 9 -39.6663 10 -39.6486
11 -39.6457 12 -39.6247 13 -39.6536 14 -39.6473 15 -39.6937
16 -39.7157 17 -39.8276 18 -44.0684
E-fermi : -5.7839 XC(G=0): -2.6513 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2278 2.00000
2 -24.0236 2.00000
3 -23.6753 2.00000
4 -23.3430 2.00000
5 -14.0688 2.00000
6 -13.4534 2.00000
7 -12.5935 2.00000
8 -11.5797 2.00000
9 -10.5449 2.00000
10 -9.7913 2.00000
11 -9.4458 2.00000
12 -9.3244 2.00000
13 -8.9884 2.00000
14 -8.6158 2.00000
15 -8.4678 2.00000
16 -8.2066 2.00000
17 -7.8771 2.00000
18 -7.6930 2.00000
19 -7.0985 2.00000
20 -6.9395 2.00000
21 -6.7131 2.00000
22 -6.5325 2.00000
23 -6.3340 2.00070
24 -6.2024 2.01172
25 -5.9480 1.99015
26 0.0167 0.00000
27 0.0340 0.00000
28 0.5629 0.00000
29 0.6447 0.00000
30 0.7145 0.00000
31 1.1412 0.00000
32 1.3805 0.00000
33 1.5095 0.00000
34 1.6241 0.00000
35 1.7140 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0241 2.00000
3 -23.6757 2.00000
4 -23.3435 2.00000
5 -14.0690 2.00000
6 -13.4536 2.00000
7 -12.5939 2.00000
8 -11.5802 2.00000
9 -10.5444 2.00000
10 -9.7913 2.00000
11 -9.4478 2.00000
12 -9.3252 2.00000
13 -8.9883 2.00000
14 -8.6163 2.00000
15 -8.4676 2.00000
16 -8.2066 2.00000
17 -7.8782 2.00000
18 -7.6935 2.00000
19 -7.1011 2.00000
20 -6.9410 2.00000
21 -6.7139 2.00000
22 -6.5334 2.00000
23 -6.3360 2.00067
24 -6.1985 2.01254
25 -5.9518 1.99884
26 0.0450 0.00000
27 0.1534 0.00000
28 0.5570 0.00000
29 0.6721 0.00000
30 0.7649 0.00000
31 0.9399 0.00000
32 1.2761 0.00000
33 1.4525 0.00000
34 1.6567 0.00000
35 1.6993 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0242 2.00000
3 -23.6756 2.00000
4 -23.3435 2.00000
5 -14.0685 2.00000
6 -13.4534 2.00000
7 -12.5955 2.00000
8 -11.5805 2.00000
9 -10.5423 2.00000
10 -9.7914 2.00000
11 -9.4458 2.00000
12 -9.3275 2.00000
13 -8.9880 2.00000
14 -8.6151 2.00000
15 -8.4720 2.00000
16 -8.2084 2.00000
17 -7.8802 2.00000
18 -7.6929 2.00000
19 -7.0974 2.00000
20 -6.9412 2.00000
21 -6.7111 2.00000
22 -6.5370 2.00000
23 -6.3320 2.00074
24 -6.2028 2.01164
25 -5.9421 1.97540
26 0.0164 0.00000
27 0.0598 0.00000
28 0.5065 0.00000
29 0.6602 0.00000
30 0.9433 0.00000
31 0.9883 0.00000
32 1.1217 0.00000
33 1.5184 0.00000
34 1.5685 0.00000
35 1.7024 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0241 2.00000
3 -23.6757 2.00000
4 -23.3434 2.00000
5 -14.0691 2.00000
6 -13.4534 2.00000
7 -12.5939 2.00000
8 -11.5805 2.00000
9 -10.5447 2.00000
10 -9.7920 2.00000
11 -9.4475 2.00000
12 -9.3247 2.00000
13 -8.9880 2.00000
14 -8.6153 2.00000
15 -8.4682 2.00000
16 -8.2076 2.00000
17 -7.8781 2.00000
18 -7.6938 2.00000
19 -7.1005 2.00000
20 -6.9379 2.00000
21 -6.7134 2.00000
22 -6.5339 2.00000
23 -6.3359 2.00067
24 -6.2032 2.01156
25 -5.9491 1.99286
26 0.0476 0.00000
27 0.1533 0.00000
28 0.4783 0.00000
29 0.6946 0.00000
30 0.7626 0.00000
31 1.0216 0.00000
32 1.2336 0.00000
33 1.4335 0.00000
34 1.5860 0.00000
35 1.7244 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0241 2.00000
3 -23.6757 2.00000
4 -23.3434 2.00000
5 -14.0685 2.00000
6 -13.4533 2.00000
7 -12.5956 2.00000
8 -11.5802 2.00000
9 -10.5415 2.00000
10 -9.7910 2.00000
11 -9.4474 2.00000
12 -9.3278 2.00000
13 -8.9874 2.00000
14 -8.6149 2.00000
15 -8.4715 2.00000
16 -8.2077 2.00000
17 -7.8807 2.00000
18 -7.6928 2.00000
19 -7.0993 2.00000
20 -6.9420 2.00000
21 -6.7110 2.00000
22 -6.5372 2.00000
23 -6.3333 2.00072
24 -6.1979 2.01266
25 -5.9452 1.98347
26 0.0406 0.00000
27 0.1411 0.00000
28 0.5839 0.00000
29 0.7057 0.00000
30 0.8359 0.00000
31 1.0269 0.00000
32 1.2000 0.00000
33 1.3057 0.00000
34 1.5440 0.00000
35 1.5632 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0240 2.00000
3 -23.6757 2.00000
4 -23.3436 2.00000
5 -14.0686 2.00000
6 -13.4531 2.00000
7 -12.5957 2.00000
8 -11.5806 2.00000
9 -10.5418 2.00000
10 -9.7918 2.00000
11 -9.4470 2.00000
12 -9.3273 2.00000
13 -8.9870 2.00000
14 -8.6141 2.00000
15 -8.4721 2.00000
16 -8.2088 2.00000
17 -7.8807 2.00000
18 -7.6932 2.00000
19 -7.0984 2.00000
20 -6.9390 2.00000
21 -6.7106 2.00000
22 -6.5377 2.00000
23 -6.3332 2.00072
24 -6.2027 2.01166
25 -5.9420 1.97502
26 0.0878 0.00000
27 0.1095 0.00000
28 0.4962 0.00000
29 0.6952 0.00000
30 0.8236 0.00000
31 1.0272 0.00000
32 1.1669 0.00000
33 1.3701 0.00000
34 1.5042 0.00000
35 1.7323 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0241 2.00000
3 -23.6756 2.00000
4 -23.3436 2.00000
5 -14.0691 2.00000
6 -13.4534 2.00000
7 -12.5941 2.00000
8 -11.5803 2.00000
9 -10.5439 2.00000
10 -9.7916 2.00000
11 -9.4489 2.00000
12 -9.3250 2.00000
13 -8.9874 2.00000
14 -8.6152 2.00000
15 -8.4676 2.00000
16 -8.2070 2.00000
17 -7.8787 2.00000
18 -7.6937 2.00000
19 -7.1023 2.00000
20 -6.9387 2.00000
21 -6.7130 2.00000
22 -6.5343 2.00000
23 -6.3372 2.00065
24 -6.1983 2.01258
25 -5.9520 1.99934
26 0.0584 0.00000
27 0.2509 0.00000
28 0.6026 0.00000
29 0.6692 0.00000
30 0.8301 0.00000
31 0.9723 0.00000
32 1.1932 0.00000
33 1.2977 0.00000
34 1.4383 0.00000
35 1.6011 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2279 2.00000
2 -24.0237 2.00000
3 -23.6753 2.00000
4 -23.3431 2.00000
5 -14.0684 2.00000
6 -13.4530 2.00000
7 -12.5954 2.00000
8 -11.5800 2.00000
9 -10.5408 2.00000
10 -9.7910 2.00000
11 -9.4482 2.00000
12 -9.3273 2.00000
13 -8.9861 2.00000
14 -8.6135 2.00000
15 -8.4711 2.00000
16 -8.2078 2.00000
17 -7.8808 2.00000
18 -7.6925 2.00000
19 -7.0999 2.00000
20 -6.9392 2.00000
21 -6.7097 2.00000
22 -6.5377 2.00000
23 -6.3339 2.00071
24 -6.1973 2.01280
25 -5.9447 1.98220
26 0.0939 0.00000
27 0.1918 0.00000
28 0.5778 0.00000
29 0.6367 0.00000
30 0.9318 0.00000
31 1.1063 0.00000
32 1.1747 0.00000
33 1.3126 0.00000
34 1.5009 0.00000
35 1.5859 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
13.674 -16.754 -0.047 -0.021 0.004 0.059 0.027 -0.006
-16.754 20.558 0.059 0.027 -0.006 -0.075 -0.034 0.007
-0.047 0.059 -10.245 0.010 -0.036 12.655 -0.014 0.048
-0.021 0.027 0.010 -10.245 0.060 -0.014 12.655 -0.080
0.004 -0.006 -0.036 0.060 -10.340 0.048 -0.080 12.782
0.059 -0.075 12.655 -0.014 0.048 -15.551 0.019 -0.065
0.027 -0.034 -0.014 12.655 -0.080 0.019 -15.551 0.107
-0.006 0.007 0.048 -0.080 12.782 -0.065 0.107 -15.722
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.074 -0.015 0.066 0.030 -0.006
0.570 0.140 0.152 0.070 -0.014 0.030 0.014 -0.003
0.163 0.152 2.270 -0.021 0.071 0.282 -0.014 0.050
0.074 0.070 -0.021 2.284 -0.118 -0.014 0.284 -0.082
-0.015 -0.014 0.071 -0.118 2.457 0.049 -0.082 0.412
0.066 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 0.014 -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 3.33800 997.72800 -125.84029 -58.18429 -27.06018 -579.28801
Hartree 737.02044 1413.56281 694.18292 -59.98717 -14.43160 -424.08354
E(xc) -204.18158 -203.46342 -204.46586 0.07451 -0.00544 -0.27857
Local -1317.40719 -2962.57506 -1165.55043 126.75880 40.38088 992.97648
n-local 17.11855 16.35535 15.69964 0.49227 -0.45225 -0.22778
augment 7.04853 6.38325 8.32457 -0.65200 0.13057 0.36346
Kinetic 746.74222 721.40018 767.08252 -8.22379 1.37937 10.26947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7879727 -3.0758336 -3.0338772 0.2783392 -0.0586480 -0.2684927
in kB -4.4668267 -4.9280309 -4.8608093 0.4459487 -0.0939645 -0.4301729
external PRESSURE = -4.7518890 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.623E+02 0.337E+02 -.205E+03 -.711E+02 -.184E+01 0.191E+02 0.881E+01 -.378E-04 -.285E-03 0.230E-03
-.592E+02 -.433E+02 0.134E+03 0.544E+02 0.390E+02 -.149E+03 0.483E+01 0.423E+01 0.142E+02 0.501E-03 0.355E-03 0.517E-04
0.137E+02 0.476E+02 -.126E+03 0.150E+00 -.483E+02 0.133E+03 -.138E+02 0.736E+00 -.746E+01 -.662E-03 -.364E-03 0.572E-04
0.111E+03 -.153E+03 0.259E+02 -.144E+03 0.154E+03 -.461E+02 0.324E+02 -.189E+01 0.203E+02 -.602E-03 0.684E-03 0.229E-03
0.117E+03 0.132E+03 -.153E+01 -.120E+03 -.134E+03 0.128E+01 0.282E+01 0.215E+01 0.256E+00 -.718E-03 -.917E-03 -.808E-04
-.163E+03 0.640E+02 0.182E+02 0.166E+03 -.648E+02 -.177E+02 -.348E+01 0.842E+00 -.527E+00 0.807E-03 -.450E-03 0.187E-03
0.792E+02 -.266E+02 -.146E+03 -.808E+02 0.279E+02 0.149E+03 0.156E+01 -.118E+01 -.313E+01 -.537E-03 0.122E-02 0.152E-03
-.202E+02 -.144E+03 0.440E+02 0.197E+02 0.148E+03 -.442E+02 0.468E+00 -.334E+01 0.249E+00 -.102E-03 0.971E-03 0.126E-04
0.120E+02 0.426E+02 -.253E+02 -.122E+02 -.452E+02 0.271E+02 0.190E+00 0.263E+01 -.177E+01 -.745E-04 -.859E-04 0.948E-05
0.443E+02 0.124E+02 0.284E+02 -.467E+02 -.121E+02 -.304E+02 0.244E+01 -.236E+00 0.199E+01 -.428E-04 -.725E-04 0.600E-04
-.336E+02 0.268E+02 0.332E+02 0.352E+02 -.284E+02 -.354E+02 -.156E+01 0.160E+01 0.230E+01 0.558E-04 -.590E-04 -.759E-05
-.419E+02 0.124E+01 -.318E+02 0.436E+02 -.745E+00 0.343E+02 -.176E+01 -.524E+00 -.254E+01 0.789E-04 -.271E-04 0.301E-04
0.479E+02 0.329E+01 -.208E+02 -.510E+02 -.381E+01 0.214E+02 0.312E+01 0.525E+00 -.510E+00 -.324E-04 0.378E-04 0.231E-04
-.129E+02 -.123E+02 -.466E+02 0.145E+02 0.129E+02 0.492E+02 -.161E+01 -.640E+00 -.263E+01 -.223E-04 0.755E-04 0.669E-04
0.299E+02 -.232E+02 0.233E+02 -.329E+02 0.239E+02 -.239E+02 0.302E+01 -.656E+00 0.598E+00 0.640E-04 0.687E-04 0.919E-05
-.246E+02 -.266E+02 0.290E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.450E-04 0.526E-04 0.208E-04
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.792E+00 -.107E+01 -.268E+01 -.274E-04 0.640E-04 -.347E-04
-.636E+02 -.727E+02 -.588E+01 0.709E+02 0.781E+02 0.578E+01 -.687E+01 -.518E+01 0.925E-01 -.446E-03 -.193E-03 0.281E-04
-----------------------------------------------------------------------------------------------
-.172E+02 -.157E+02 -.296E+02 0.114E-12 0.142E-13 0.204E-13 0.172E+02 0.157E+02 0.297E+02 -.184E-02 0.108E-02 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67911 2.40572 4.72552 -0.029644 0.025609 0.026491
5.51713 4.75165 3.67844 -0.000867 -0.013134 -0.001596
3.32231 3.79634 6.58604 0.009374 0.003607 0.000521
2.69669 6.44701 6.19132 -0.442379 -0.435356 0.129295
3.28390 2.48898 5.59252 0.001368 0.007490 0.004981
5.98524 3.31244 4.30639 -0.006233 0.048628 -0.021269
2.64304 5.15121 7.22589 0.014320 0.127272 -0.073542
5.30031 6.37962 3.74332 -0.011054 0.020253 -0.024335
3.19427 1.25688 6.42172 0.004854 0.006361 -0.009287
2.13109 2.60143 4.65517 0.017020 -0.008029 -0.007275
6.71183 2.56907 3.24571 0.008689 -0.020034 0.038261
6.82469 3.56282 5.51439 0.003438 -0.024241 -0.025402
1.19976 4.90012 7.46232 -0.022162 0.003122 0.016674
3.40759 5.45893 8.46696 -0.026788 -0.016078 0.009763
3.87317 6.70001 3.45224 0.063516 0.005066 -0.011661
6.19060 7.02692 2.74200 0.022119 0.027887 -0.041016
5.66287 6.90888 5.10038 -0.043340 -0.027470 -0.000410
3.47724 7.00715 6.20026 0.437767 0.269045 -0.010192
-----------------------------------------------------------------------------------
total drift: -0.018342 0.004641 0.017371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4068427361 eV
energy without entropy= -90.4224035298 energy(sigma->0) = -90.41202967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.213
2 1.232 2.980 0.005 4.217
3 1.234 2.977 0.004 4.216
4 1.245 2.949 0.011 4.205
5 0.671 0.956 0.305 1.932
6 0.671 0.957 0.308 1.935
7 0.673 0.959 0.298 1.930
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.043
User time (sec): 160.079
System time (sec): 0.964
Elapsed time (sec): 161.220
Maximum memory used (kb): 893668.
Average memory used (kb): N/A
Minor page faults: 181713
Major page faults: 0
Voluntary context switches: 3356