./iterations/neb0_image02_iter143_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 03:09:17
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 0.466 0.245 0.486- 6 1.64 5 1.65
2 0.532 0.481 0.372- 6 1.64 8 1.65
3 0.324 0.367 0.681- 5 1.64 7 1.65
4 0.272 0.623 0.601- 18 0.97 7 1.65
5 0.329 0.241 0.576- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.589 0.339 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.256 0.512 0.721- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.544 0.645 0.369- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.114 0.655- 5 1.49
10 0.211 0.245 0.485- 5 1.50
11 0.655 0.265 0.319- 6 1.49
12 0.684 0.368 0.542- 6 1.49
13 0.109 0.493 0.741- 7 1.49
14 0.326 0.557 0.844- 7 1.49
15 0.410 0.700 0.334- 8 1.49
16 0.645 0.687 0.267- 8 1.49
17 0.586 0.700 0.502- 8 1.50
18 0.341 0.691 0.604- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466100310 0.245106870 0.485837070
0.531754610 0.481270380 0.372395810
0.323635800 0.367223090 0.681390350
0.271599540 0.623111930 0.600692710
0.328832580 0.240706300 0.576445510
0.588909360 0.338920910 0.430302430
0.255577680 0.511706510 0.721396820
0.544085090 0.645325180 0.368637790
0.332555690 0.114399690 0.655470410
0.210912940 0.244917550 0.484590810
0.654608430 0.264702870 0.319405600
0.684037760 0.367653820 0.541707010
0.109241190 0.493013000 0.740911930
0.326144040 0.556916250 0.844165650
0.410224650 0.700152060 0.333946560
0.645287180 0.686562420 0.267180920
0.585513430 0.699501100 0.502258580
0.341065790 0.691328020 0.604322120
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)
0.46610031 0.24510687 0.48583707
0.53175461 0.48127038 0.37239581
0.32363580 0.36722309 0.68139035
0.27159954 0.62311193 0.60069271
0.32883258 0.24070630 0.57644551
0.58890936 0.33892091 0.43030243
0.25557768 0.51170651 0.72139682
0.54408509 0.64532518 0.36863779
0.33255569 0.11439969 0.65547041
0.21091294 0.24491755 0.48459081
0.65460843 0.26470287 0.31940560
0.68403776 0.36765382 0.54170701
0.10924119 0.49301300 0.74091193
0.32614404 0.55691625 0.84416565
0.41022465 0.70015206 0.33394656
0.64528718 0.68656242 0.26718092
0.58551343 0.69950110 0.50225858
0.34106579 0.69132802 0.60432212
position of ions in cartesian coordinates (Angst):
4.66100310 2.45106870 4.85837070
5.31754610 4.81270380 3.72395810
3.23635800 3.67223090 6.81390350
2.71599540 6.23111930 6.00692710
3.28832580 2.40706300 5.76445510
5.88909360 3.38920910 4.30302430
2.55577680 5.11706510 7.21396820
5.44085090 6.45325180 3.68637790
3.32555690 1.14399690 6.55470410
2.10912940 2.44917550 4.84590810
6.54608430 2.64702870 3.19405600
6.84037760 3.67653820 5.41707010
1.09241190 4.93013000 7.40911930
3.26144040 5.56916250 8.44165650
4.10224650 7.00152060 3.33946560
6.45287180 6.86562420 2.67180920
5.85513430 6.99501100 5.02258580
3.41065790 6.91328020 6.04322120
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4062 (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) : 0.3637582E+03 (-0.1432593E+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 = 873.25988607
-Hartree energ DENC = -2668.38860367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82480395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00217765
eigenvalues EBANDS = -273.66050355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.75822314 eV
energy without entropy = 363.76040079 energy(sigma->0) = 363.75894903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3609167E+03 (-0.3474778E+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 = 873.25988607
-Hartree energ DENC = -2668.38860367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82480395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00653296
eigenvalues EBANDS = -634.58587205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.84156524 eV
energy without entropy = 2.83503229 energy(sigma->0) = 2.83938759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9837315E+02 (-0.9803917E+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 = 873.25988607
-Hartree energ DENC = -2668.38860367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82480395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01981572
eigenvalues EBANDS = -732.97230159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53158153 eV
energy without entropy = -95.55139725 energy(sigma->0) = -95.53818677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4653201E+01 (-0.4641752E+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 = 873.25988607
-Hartree energ DENC = -2668.38860367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82480395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02526841
eigenvalues EBANDS = -737.63095480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18478205 eV
energy without entropy = -100.21005046 energy(sigma->0) = -100.19320486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9088320E-01 (-0.9084807E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6700971 magnetization
Broyden mixing:
rms(total) = 0.22174E+01 rms(broyden)= 0.22163E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2668.38860367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82480395
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02483727
eigenvalues EBANDS = -737.72140687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27566526 eV
energy without entropy = -100.30050253 energy(sigma->0) = -100.28394435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8606001E+01 (-0.3095535E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1077736 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2771.30517659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57559874
PAW double counting = 3099.72860018 -3038.13800387
entropy T*S EENTRO = 0.02167236
eigenvalues EBANDS = -631.44739239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66966430 eV
energy without entropy = -91.69133666 energy(sigma->0) = -91.67688842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8104404E+00 (-0.1840608E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0203272 magnetization
Broyden mixing:
rms(total) = 0.48356E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.59019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1437 1.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2797.42853494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65565667
PAW double counting = 4717.48381843 -4656.00294687
entropy T*S EENTRO = 0.02041012
eigenvalues EBANDS = -606.48266452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85922385 eV
energy without entropy = -90.87963397 energy(sigma->0) = -90.86602723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811168E+00 (-0.5578601E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0439684 magnetization
Broyden mixing:
rms(total) = 0.16864E+00 rms(broyden)= 0.16862E+00
rms(prec ) = 0.22996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2040 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2812.28341539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88249549
PAW double counting = 5423.02106179 -5361.54009191
entropy T*S EENTRO = 0.01963340
eigenvalues EBANDS = -592.47282770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47810705 eV
energy without entropy = -90.49774045 energy(sigma->0) = -90.48465152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8705012E-01 (-0.1378680E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0472770 magnetization
Broyden mixing:
rms(total) = 0.43338E-01 rms(broyden)= 0.43314E-01
rms(prec ) = 0.86273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.3741 1.1078 1.1078 1.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2828.39729113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91869128
PAW double counting = 5732.67788937 -5671.25326334
entropy T*S EENTRO = 0.01929251
eigenvalues EBANDS = -577.25141288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39105693 eV
energy without entropy = -90.41034944 energy(sigma->0) = -90.39748776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5783268E-02 (-0.4996604E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0360927 magnetization
Broyden mixing:
rms(total) = 0.32951E-01 rms(broyden)= 0.32937E-01
rms(prec ) = 0.55183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
2.2447 2.2447 0.8984 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2837.30127402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29195257
PAW double counting = 5768.29738853 -5706.88741831
entropy T*S EENTRO = 0.01883465
eigenvalues EBANDS = -568.69979435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38527366 eV
energy without entropy = -90.40410831 energy(sigma->0) = -90.39155188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3317799E-02 (-0.7236082E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0378951 magnetization
Broyden mixing:
rms(total) = 0.15574E-01 rms(broyden)= 0.15573E-01
rms(prec ) = 0.34429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.6710 1.9254 1.0838 1.0838 1.2288 1.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2838.13667781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24078289
PAW double counting = 5718.75819437 -5657.31722230
entropy T*S EENTRO = 0.01884773
eigenvalues EBANDS = -567.84755360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38859146 eV
energy without entropy = -90.40743919 energy(sigma->0) = -90.39487403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3345509E-02 (-0.8359420E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0430107 magnetization
Broyden mixing:
rms(total) = 0.13705E-01 rms(broyden)= 0.13692E-01
rms(prec ) = 0.24417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.6334 2.6334 0.9621 1.1356 1.1356 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2840.51599267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30628669
PAW double counting = 5714.14857495 -5652.69209382
entropy T*S EENTRO = 0.01874576
eigenvalues EBANDS = -565.55249514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39193697 eV
energy without entropy = -90.41068272 energy(sigma->0) = -90.39818555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2733882E-02 (-0.1824927E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0418109 magnetization
Broyden mixing:
rms(total) = 0.83788E-02 rms(broyden)= 0.83775E-02
rms(prec ) = 0.15536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
3.2859 2.5807 1.9998 0.9230 1.0832 1.0832 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2841.45453388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29082853
PAW double counting = 5692.55676736 -5631.09707387
entropy T*S EENTRO = 0.01865341
eigenvalues EBANDS = -564.60434965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39467085 eV
energy without entropy = -90.41332425 energy(sigma->0) = -90.40088865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2969204E-02 (-0.1352576E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0403221 magnetization
Broyden mixing:
rms(total) = 0.62271E-02 rms(broyden)= 0.62241E-02
rms(prec ) = 0.98129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
4.3135 2.4071 2.4071 1.1318 1.1318 1.0494 0.8958 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2842.92677595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32913612
PAW double counting = 5704.26325856 -5642.80455016
entropy T*S EENTRO = 0.01854205
eigenvalues EBANDS = -563.17228794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39764005 eV
energy without entropy = -90.41618210 energy(sigma->0) = -90.40382073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2223947E-02 (-0.4301983E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0391702 magnetization
Broyden mixing:
rms(total) = 0.48707E-02 rms(broyden)= 0.48694E-02
rms(prec ) = 0.71345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
5.0499 2.6422 2.3887 1.4035 1.0482 1.0482 1.0559 1.0559 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.52889430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34616968
PAW double counting = 5710.20414402 -5648.74860016
entropy T*S EENTRO = 0.01851980
eigenvalues EBANDS = -562.58624030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39986400 eV
energy without entropy = -90.41838379 energy(sigma->0) = -90.40603726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1442170E-02 (-0.7260961E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0411111 magnetization
Broyden mixing:
rms(total) = 0.31124E-02 rms(broyden)= 0.31079E-02
rms(prec ) = 0.44873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
5.9616 2.9375 2.6433 1.7909 1.0155 1.0155 1.1341 1.1341 1.1264 0.9323
0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.45987085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33088618
PAW double counting = 5704.47398772 -5643.01380391
entropy T*S EENTRO = 0.01853776
eigenvalues EBANDS = -562.64608033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40130617 eV
energy without entropy = -90.41984393 energy(sigma->0) = -90.40748542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8709746E-03 (-0.1387144E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0411993 magnetization
Broyden mixing:
rms(total) = 0.24212E-02 rms(broyden)= 0.24209E-02
rms(prec ) = 0.30714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
6.4641 3.0525 2.4446 2.1558 1.0202 1.0202 1.1294 1.1294 0.8916 0.9999
1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.51300917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32957058
PAW double counting = 5706.07501426 -5644.61499676
entropy T*S EENTRO = 0.01853332
eigenvalues EBANDS = -562.59232664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40217714 eV
energy without entropy = -90.42071046 energy(sigma->0) = -90.40835491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2222732E-03 (-0.6456209E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0409720 magnetization
Broyden mixing:
rms(total) = 0.10502E-02 rms(broyden)= 0.10493E-02
rms(prec ) = 0.14258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
6.7000 3.1823 2.4308 2.4308 1.5914 1.0450 1.0450 1.2119 1.2119 1.0736
1.0736 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.46895090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32652643
PAW double counting = 5706.01343455 -5644.55320533
entropy T*S EENTRO = 0.01851911
eigenvalues EBANDS = -562.63376054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40239942 eV
energy without entropy = -90.42091853 energy(sigma->0) = -90.40857245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2039626E-03 (-0.4987276E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0404771 magnetization
Broyden mixing:
rms(total) = 0.77043E-03 rms(broyden)= 0.76951E-03
rms(prec ) = 0.10019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.2114 4.0059 2.6233 2.3102 1.6425 1.0335 1.0335 1.1356 1.1356 1.0896
1.0896 0.9371 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.49239329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32854230
PAW double counting = 5707.97737632 -5646.51774924
entropy T*S EENTRO = 0.01849379
eigenvalues EBANDS = -562.61191052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40260338 eV
energy without entropy = -90.42109717 energy(sigma->0) = -90.40876797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1799773E-04 (-0.4883004E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0405269 magnetization
Broyden mixing:
rms(total) = 0.57582E-03 rms(broyden)= 0.57575E-03
rms(prec ) = 0.71636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8969
7.4018 4.0667 2.6057 2.2280 1.9190 1.0941 1.0941 1.0493 1.0493 1.1238
1.1238 0.9301 0.9148 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.48732219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32809195
PAW double counting = 5707.85712938 -5646.39737348
entropy T*S EENTRO = 0.01850396
eigenvalues EBANDS = -562.61668827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40262138 eV
energy without entropy = -90.42112534 energy(sigma->0) = -90.40878936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2853207E-04 (-0.9467830E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0405127 magnetization
Broyden mixing:
rms(total) = 0.68622E-03 rms(broyden)= 0.68601E-03
rms(prec ) = 0.86051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.6551 4.2209 2.5936 2.2142 2.2142 1.5490 1.0268 1.0268 1.0526 1.0526
1.0762 1.0762 0.9976 0.9976 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.49196792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32871197
PAW double counting = 5707.62920417 -5646.16970742
entropy T*S EENTRO = 0.01851468
eigenvalues EBANDS = -562.61244265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40264991 eV
energy without entropy = -90.42116459 energy(sigma->0) = -90.40882147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2286331E-04 (-0.4321793E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0405578 magnetization
Broyden mixing:
rms(total) = 0.32904E-03 rms(broyden)= 0.32896E-03
rms(prec ) = 0.41973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9258
7.7478 4.6161 2.7895 2.7895 2.2249 1.6800 1.0114 1.0114 1.0456 1.0456
1.0893 1.0893 0.9998 0.9998 0.8888 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.47750046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32797261
PAW double counting = 5706.76299023 -5645.30336066
entropy T*S EENTRO = 0.01851408
eigenvalues EBANDS = -562.62632584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40267277 eV
energy without entropy = -90.42118685 energy(sigma->0) = -90.40884413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6872015E-05 (-0.6630946E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0405578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.25988607
-Hartree energ DENC = -2843.46678543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32739338
PAW double counting = 5706.44759755 -5644.98777746
entropy T*S EENTRO = 0.01851062
eigenvalues EBANDS = -562.63665558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40267964 eV
energy without entropy = -90.42119027 energy(sigma->0) = -90.40884985
--------------------------------------------------------------------------------------------------------
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 -79.6697 2 -79.6806 3 -79.6380 4 -79.6485 5 -93.1284
6 -93.0965 7 -92.9809 8 -92.7980 9 -39.6590 10 -39.6257
11 -39.6267 12 -39.6024 13 -39.5871 14 -39.6259 15 -39.7198
16 -39.7445 17 -39.8103 18 -43.9495
E-fermi : -5.7748 XC(G=0): -2.6618 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1924 2.00000
2 -23.9933 2.00000
3 -23.6547 2.00000
4 -23.3265 2.00000
5 -14.0549 2.00000
6 -13.3894 2.00000
7 -12.6225 2.00000
8 -11.5818 2.00000
9 -10.5405 2.00000
10 -9.7680 2.00000
11 -9.4313 2.00000
12 -9.3091 2.00000
13 -8.9788 2.00000
14 -8.5901 2.00000
15 -8.4757 2.00000
16 -8.1881 2.00000
17 -7.8871 2.00000
18 -7.6256 2.00000
19 -7.1040 2.00000
20 -6.8534 2.00000
21 -6.7213 2.00000
22 -6.5156 2.00000
23 -6.4253 2.00004
24 -6.1449 2.02515
25 -5.9319 1.97258
26 -0.0311 0.00000
27 0.0754 0.00000
28 0.5399 0.00000
29 0.6155 0.00000
30 0.7061 0.00000
31 1.1285 0.00000
32 1.3977 0.00000
33 1.5208 0.00000
34 1.5704 0.00000
35 1.7259 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9938 2.00000
3 -23.6551 2.00000
4 -23.3271 2.00000
5 -14.0551 2.00000
6 -13.3898 2.00000
7 -12.6229 2.00000
8 -11.5821 2.00000
9 -10.5400 2.00000
10 -9.7680 2.00000
11 -9.4339 2.00000
12 -9.3094 2.00000
13 -8.9786 2.00000
14 -8.5907 2.00000
15 -8.4756 2.00000
16 -8.1879 2.00000
17 -7.8879 2.00000
18 -7.6261 2.00000
19 -7.1068 2.00000
20 -6.8546 2.00000
21 -6.7224 2.00000
22 -6.5161 2.00000
23 -6.4277 2.00004
24 -6.1389 2.02732
25 -5.9378 1.98751
26 0.0673 0.00000
27 0.0973 0.00000
28 0.5341 0.00000
29 0.6579 0.00000
30 0.7527 0.00000
31 0.8975 0.00000
32 1.2778 0.00000
33 1.4423 0.00000
34 1.6608 0.00000
35 1.7325 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9937 2.00000
3 -23.6552 2.00000
4 -23.3270 2.00000
5 -14.0546 2.00000
6 -13.3894 2.00000
7 -12.6245 2.00000
8 -11.5824 2.00000
9 -10.5376 2.00000
10 -9.7681 2.00000
11 -9.4319 2.00000
12 -9.3125 2.00000
13 -8.9787 2.00000
14 -8.5897 2.00000
15 -8.4782 2.00000
16 -8.1901 2.00000
17 -7.8894 2.00000
18 -7.6247 2.00000
19 -7.1041 2.00000
20 -6.8535 2.00000
21 -6.7204 2.00000
22 -6.5211 2.00000
23 -6.4234 2.00005
24 -6.1453 2.02499
25 -5.9275 1.96025
26 -0.0136 0.00000
27 0.0986 0.00000
28 0.5059 0.00000
29 0.6261 0.00000
30 0.9229 0.00000
31 1.0000 0.00000
32 1.0748 0.00000
33 1.4946 0.00000
34 1.6004 0.00000
35 1.6568 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9938 2.00000
3 -23.6550 2.00000
4 -23.3270 2.00000
5 -14.0552 2.00000
6 -13.3895 2.00000
7 -12.6229 2.00000
8 -11.5824 2.00000
9 -10.5403 2.00000
10 -9.7687 2.00000
11 -9.4323 2.00000
12 -9.3098 2.00000
13 -8.9786 2.00000
14 -8.5899 2.00000
15 -8.4762 2.00000
16 -8.1888 2.00000
17 -7.8879 2.00000
18 -7.6265 2.00000
19 -7.1062 2.00000
20 -6.8516 2.00000
21 -6.7220 2.00000
22 -6.5162 2.00000
23 -6.4272 2.00004
24 -6.1456 2.02488
25 -5.9331 1.97554
26 0.0559 0.00000
27 0.1062 0.00000
28 0.5037 0.00000
29 0.6376 0.00000
30 0.7309 0.00000
31 1.0216 0.00000
32 1.2043 0.00000
33 1.4740 0.00000
34 1.6277 0.00000
35 1.6424 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9938 2.00000
3 -23.6552 2.00000
4 -23.3269 2.00000
5 -14.0546 2.00000
6 -13.3894 2.00000
7 -12.6246 2.00000
8 -11.5822 2.00000
9 -10.5368 2.00000
10 -9.7677 2.00000
11 -9.4340 2.00000
12 -9.3121 2.00000
13 -8.9780 2.00000
14 -8.5898 2.00000
15 -8.4777 2.00000
16 -8.1894 2.00000
17 -7.8898 2.00000
18 -7.6243 2.00000
19 -7.1061 2.00000
20 -6.8541 2.00000
21 -6.7203 2.00000
22 -6.5210 2.00000
23 -6.4251 2.00004
24 -6.1385 2.02745
25 -5.9325 1.97406
26 0.0521 0.00000
27 0.1207 0.00000
28 0.5619 0.00000
29 0.6838 0.00000
30 0.8145 0.00000
31 1.0120 0.00000
32 1.1700 0.00000
33 1.3013 0.00000
34 1.4988 0.00000
35 1.6275 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9937 2.00000
3 -23.6550 2.00000
4 -23.3271 2.00000
5 -14.0547 2.00000
6 -13.3893 2.00000
7 -12.6247 2.00000
8 -11.5825 2.00000
9 -10.5371 2.00000
10 -9.7684 2.00000
11 -9.4323 2.00000
12 -9.3127 2.00000
13 -8.9778 2.00000
14 -8.5891 2.00000
15 -8.4782 2.00000
16 -8.1902 2.00000
17 -7.8898 2.00000
18 -7.6246 2.00000
19 -7.1054 2.00000
20 -6.8512 2.00000
21 -6.7198 2.00000
22 -6.5213 2.00000
23 -6.4249 2.00004
24 -6.1455 2.02491
25 -5.9276 1.96045
26 0.0361 0.00000
27 0.1368 0.00000
28 0.5168 0.00000
29 0.6698 0.00000
30 0.8179 0.00000
31 1.0296 0.00000
32 1.1522 0.00000
33 1.3197 0.00000
34 1.5213 0.00000
35 1.6630 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9937 2.00000
3 -23.6550 2.00000
4 -23.3271 2.00000
5 -14.0552 2.00000
6 -13.3896 2.00000
7 -12.6231 2.00000
8 -11.5822 2.00000
9 -10.5396 2.00000
10 -9.7683 2.00000
11 -9.4342 2.00000
12 -9.3096 2.00000
13 -8.9779 2.00000
14 -8.5897 2.00000
15 -8.4755 2.00000
16 -8.1882 2.00000
17 -7.8883 2.00000
18 -7.6265 2.00000
19 -7.1083 2.00000
20 -6.8522 2.00000
21 -6.7220 2.00000
22 -6.5165 2.00000
23 -6.4288 2.00004
24 -6.1389 2.02731
25 -5.9377 1.98718
26 0.0860 0.00000
27 0.1621 0.00000
28 0.5817 0.00000
29 0.6505 0.00000
30 0.7940 0.00000
31 0.9705 0.00000
32 1.2349 0.00000
33 1.3152 0.00000
34 1.4468 0.00000
35 1.6525 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1925 2.00000
2 -23.9934 2.00000
3 -23.6547 2.00000
4 -23.3267 2.00000
5 -14.0545 2.00000
6 -13.3891 2.00000
7 -12.6245 2.00000
8 -11.5820 2.00000
9 -10.5361 2.00000
10 -9.7678 2.00000
11 -9.4341 2.00000
12 -9.3121 2.00000
13 -8.9768 2.00000
14 -8.5886 2.00000
15 -8.4773 2.00000
16 -8.1892 2.00000
17 -7.8898 2.00000
18 -7.6239 2.00000
19 -7.1069 2.00000
20 -6.8513 2.00000
21 -6.7192 2.00000
22 -6.5212 2.00000
23 -6.4258 2.00004
24 -6.1380 2.02765
25 -5.9319 1.97241
26 0.1026 0.00000
27 0.1485 0.00000
28 0.5511 0.00000
29 0.6495 0.00000
30 0.9114 0.00000
31 1.1001 0.00000
32 1.1558 0.00000
33 1.3015 0.00000
34 1.4331 0.00000
35 1.5945 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
13.677 -16.758 -0.043 -0.017 0.006 0.054 0.021 -0.008
-16.758 20.563 0.055 0.021 -0.008 -0.069 -0.027 0.010
-0.043 0.055 -10.248 0.019 -0.041 12.660 -0.025 0.055
-0.017 0.021 0.019 -10.254 0.065 -0.025 12.667 -0.087
0.006 -0.008 -0.041 0.065 -10.332 0.055 -0.087 12.772
0.054 -0.069 12.660 -0.025 0.055 -15.557 0.034 -0.074
0.021 -0.027 -0.025 12.667 -0.087 0.034 -15.566 0.117
-0.008 0.010 0.055 -0.087 12.772 -0.074 0.117 -15.708
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.149 0.056 -0.022 0.060 0.023 -0.009
0.572 0.139 0.139 0.053 -0.021 0.027 0.011 -0.004
0.149 0.139 2.276 -0.038 0.082 0.285 -0.026 0.056
0.056 0.053 -0.038 2.297 -0.130 -0.026 0.294 -0.090
-0.022 -0.021 0.082 -0.130 2.441 0.056 -0.090 0.399
0.060 0.027 0.285 -0.026 0.056 0.040 -0.008 0.016
0.023 0.011 -0.026 0.294 -0.090 -0.008 0.044 -0.025
-0.009 -0.004 0.056 -0.090 0.399 0.016 -0.025 0.073
------------------------ 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 -32.90721 985.22217 -79.05718 -25.28029 -110.79207 -593.11384
Hartree 722.97617 1396.94033 723.57277 -48.49242 -66.71757 -430.99171
E(xc) -204.17972 -203.36299 -204.34293 0.15621 -0.08783 -0.27684
Local -1272.26248 -2931.13246 -1239.21443 85.24815 173.53488 1013.38489
n-local 16.99425 16.72096 15.79532 0.43713 -0.37393 -0.36586
augment 7.35286 6.20882 8.19535 -0.77197 0.20180 0.37340
Kinetic 750.95748 718.63999 764.44540 -11.54556 4.09358 10.97269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5355847 -3.2301118 -3.0726350 -0.2487504 -0.1411352 -0.0172693
in kB -5.6646337 -5.1752119 -4.9229061 -0.3985423 -0.2261236 -0.0276684
external PRESSURE = -5.2542506 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.178E+03 0.533E+02 0.445E+02 -.195E+03 -.601E+02 -.267E+01 0.176E+02 0.679E+01 -.186E-03 -.141E-03 0.425E-03
-.254E+02 -.400E+02 0.130E+03 0.115E+02 0.354E+02 -.141E+03 0.139E+02 0.454E+01 0.109E+02 0.834E-03 0.371E-03 0.194E-03
0.161E+02 0.600E+02 -.152E+03 -.384E+01 -.632E+02 0.165E+03 -.123E+02 0.310E+01 -.132E+02 -.314E-03 -.327E-03 0.699E-04
0.104E+03 -.142E+03 0.485E+02 -.130E+03 0.136E+03 -.738E+02 0.263E+02 0.591E+01 0.252E+02 -.558E-03 0.411E-03 0.215E-03
0.106E+03 0.139E+03 -.477E+01 -.108E+03 -.141E+03 0.450E+01 0.271E+01 0.233E+01 0.238E+00 -.731E-03 -.448E-03 0.421E-03
-.160E+03 0.606E+02 0.305E+02 0.164E+03 -.611E+02 -.303E+02 -.383E+01 0.474E+00 -.137E+00 0.113E-02 -.851E-03 0.360E-03
0.879E+02 -.432E+02 -.143E+03 -.892E+02 0.450E+02 0.145E+03 0.136E+01 -.181E+01 -.273E+01 -.240E-03 0.667E-03 -.202E-03
-.418E+02 -.144E+03 0.471E+02 0.418E+02 0.147E+03 -.474E+02 -.110E-01 -.327E+01 0.328E+00 0.109E-03 0.157E-02 -.767E-05
0.756E+01 0.436E+02 -.248E+02 -.748E+01 -.462E+02 0.265E+02 -.841E-01 0.267E+01 -.168E+01 -.729E-04 -.563E-04 0.273E-04
0.442E+02 0.152E+02 0.270E+02 -.466E+02 -.151E+02 -.289E+02 0.246E+01 -.838E-01 0.193E+01 -.315E-04 -.478E-04 0.960E-04
-.316E+02 0.265E+02 0.353E+02 0.330E+02 -.281E+02 -.376E+02 -.141E+01 0.159E+01 0.238E+01 0.759E-04 -.766E-04 -.162E-04
-.439E+02 -.271E-01 -.283E+02 0.459E+02 0.593E+00 0.306E+02 -.199E+01 -.594E+00 -.234E+01 0.817E-04 -.233E-04 0.454E-04
0.485E+02 0.235E+00 -.191E+02 -.516E+02 -.633E+00 0.195E+02 0.313E+01 0.378E+00 -.419E+00 0.225E-05 0.228E-04 0.724E-05
-.107E+02 -.176E+02 -.460E+02 0.121E+02 0.186E+02 0.487E+02 -.151E+01 -.938E+00 -.262E+01 -.318E-04 0.506E-04 0.792E-05
0.260E+02 -.279E+02 0.226E+02 -.288E+02 0.291E+02 -.234E+02 0.286E+01 -.113E+01 0.732E+00 0.486E-04 0.852E-04 0.209E-04
-.285E+02 -.216E+02 0.293E+02 0.306E+02 0.225E+02 -.314E+02 -.211E+01 -.863E+00 0.212E+01 -.259E-04 0.772E-04 0.820E-05
-.225E+02 -.286E+02 -.244E+02 0.234E+02 0.297E+02 0.271E+02 -.878E+00 -.110E+01 -.267E+01 -.244E-04 0.797E-04 -.116E-04
-.532E+02 -.808E+02 -.649E+01 0.588E+02 0.864E+02 0.664E+01 -.573E+01 -.585E+01 -.951E-01 -.374E-03 -.256E-03 0.188E-04
-----------------------------------------------------------------------------------------------
-.202E+02 -.230E+02 -.248E+02 -.107E-12 -.284E-13 0.338E-13 0.202E+02 0.230E+02 0.248E+02 -.312E-03 0.111E-02 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66100 2.45107 4.85837 -0.029917 0.068724 0.014187
5.31755 4.81270 3.72396 0.031269 -0.035303 -0.015260
3.23636 3.67223 6.81390 -0.022975 -0.088232 -0.099520
2.71600 6.23112 6.00693 0.080012 0.257725 -0.081425
3.28833 2.40706 5.76446 0.025689 0.028171 -0.025533
5.88909 3.38921 4.30302 0.040418 -0.049264 0.042716
2.55578 5.11707 7.21397 0.030351 -0.026890 0.060454
5.44085 6.45325 3.68638 -0.057820 0.020206 -0.007773
3.32556 1.14400 6.55470 -0.010080 0.057491 -0.025761
2.10913 2.44918 4.84591 0.066597 0.001221 0.064859
6.54608 2.64703 3.19406 -0.033327 -0.001213 0.026276
6.84038 3.67654 5.41707 -0.012376 -0.028477 -0.002695
1.09241 4.93013 7.40912 0.046254 -0.020079 -0.013127
3.26144 5.56916 8.44166 -0.022993 0.043321 0.060043
4.10225 7.00152 3.33947 0.005262 0.053940 -0.040448
6.45287 6.86562 2.67181 0.004620 0.011264 -0.002892
5.85513 6.99501 5.02259 -0.013316 -0.048583 -0.007079
3.41066 6.91328 6.04322 -0.127669 -0.244022 0.052977
-----------------------------------------------------------------------------------
total drift: -0.010993 0.006332 0.011536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4026796440 eV
energy without entropy= -90.4211902660 energy(sigma->0) = -90.40884985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.234 2.976 0.005 4.215
3 1.236 2.973 0.005 4.213
4 1.243 2.948 0.010 4.201
5 0.670 0.952 0.303 1.926
6 0.670 0.957 0.308 1.936
7 0.674 0.962 0.301 1.937
8 0.687 0.979 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
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 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.742
User time (sec): 160.855
System time (sec): 0.888
Elapsed time (sec): 161.911
Maximum memory used (kb): 892960.
Average memory used (kb): N/A
Minor page faults: 169676
Major page faults: 0
Voluntary context switches: 3285