iterations/neb0_image02_iter20_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 21:23:44
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 0.469 0.238 0.474- 5 1.65 6 1.66
2 0.551 0.476 0.372- 6 1.65 8 1.65
3 0.332 0.377 0.660- 5 1.64 7 1.64
4 0.282 0.636 0.610- 18 1.04 7 1.62
5 0.329 0.246 0.562- 9 1.50 10 1.50 3 1.64 1 1.65
6 0.600 0.330 0.432- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.271 0.517 0.719- 13 1.49 14 1.51 4 1.62 3 1.64
8 0.524 0.639 0.378- 16 1.47 17 1.48 15 1.50 2 1.65
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.255 0.466- 5 1.50
11 0.672 0.247 0.329- 6 1.50
12 0.687 0.344 0.554- 6 1.51
13 0.124 0.496 0.736- 7 1.49
14 0.342 0.539 0.850- 7 1.51
15 0.387 0.695 0.353- 8 1.50
16 0.604 0.702 0.272- 8 1.47
17 0.565 0.685 0.513- 8 1.48
18 0.336 0.726 0.604- 4 1.04
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)
0.468751930 0.238145710 0.474385080
0.551264040 0.476248240 0.372160070
0.332327510 0.376977600 0.660473190
0.282347010 0.636433320 0.609930170
0.329123280 0.246024980 0.561563620
0.599767880 0.330123200 0.431923690
0.270632720 0.517425190 0.719197880
0.524176570 0.639367760 0.378246860
0.320656670 0.122232220 0.645242200
0.213735770 0.255048520 0.466352790
0.672043790 0.247227830 0.329340220
0.687387080 0.344398550 0.553961250
0.124212820 0.495640450 0.736361140
0.342480640 0.539123220 0.849960200
0.387047830 0.695309270 0.352561440
0.603551570 0.701724650 0.271810000
0.564856100 0.685170160 0.513157190
0.335722940 0.725897100 0.604430990
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)
0.46875193 0.23814571 0.47438508
0.55126404 0.47624824 0.37216007
0.33232751 0.37697760 0.66047319
0.28234701 0.63643332 0.60993017
0.32912328 0.24602498 0.56156362
0.59976788 0.33012320 0.43192369
0.27063272 0.51742519 0.71919788
0.52417657 0.63936776 0.37824686
0.32065667 0.12223222 0.64524220
0.21373577 0.25504852 0.46635279
0.67204379 0.24722783 0.32934022
0.68738708 0.34439855 0.55396125
0.12421282 0.49564045 0.73636114
0.34248064 0.53912322 0.84996020
0.38704783 0.69530927 0.35256144
0.60355157 0.70172465 0.27181000
0.56485610 0.68517016 0.51315719
0.33572294 0.72589710 0.60443099
position of ions in cartesian coordinates (Angst):
4.68751930 2.38145710 4.74385080
5.51264040 4.76248240 3.72160070
3.32327510 3.76977600 6.60473190
2.82347010 6.36433320 6.09930170
3.29123280 2.46024980 5.61563620
5.99767880 3.30123200 4.31923690
2.70632720 5.17425190 7.19197880
5.24176570 6.39367760 3.78246860
3.20656670 1.22232220 6.45242200
2.13735770 2.55048520 4.66352790
6.72043790 2.47227830 3.29340220
6.87387080 3.44398550 5.53961250
1.24212820 4.95640450 7.36361140
3.42480640 5.39123220 8.49960200
3.87047830 6.95309270 3.52561440
6.03551570 7.01724650 2.71810000
5.64856100 6.85170160 5.13157190
3.35722940 7.25897100 6.04430990
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4060 (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) : 0.3651732E+03 (-0.1427301E+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 = 883.62530648
-Hartree energ DENC = -2682.28796741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68454656
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00507976
eigenvalues EBANDS = -268.57861839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.17316499 eV
energy without entropy = 365.16808523 energy(sigma->0) = 365.17147174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3618798E+03 (-0.3485705E+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 = 883.62530648
-Hartree energ DENC = -2682.28796741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68454656
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00315242
eigenvalues EBANDS = -630.45647744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29337859 eV
energy without entropy = 3.29022618 energy(sigma->0) = 3.29232779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9857155E+02 (-0.9823071E+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 = 883.62530648
-Hartree energ DENC = -2682.28796741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68454656
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02214522
eigenvalues EBANDS = -729.04702511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27817627 eV
energy without entropy = -95.30032149 energy(sigma->0) = -95.28555801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4466653E+01 (-0.4454714E+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 = 883.62530648
-Hartree energ DENC = -2682.28796741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68454656
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02941976
eigenvalues EBANDS = -733.52095258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.74482921 eV
energy without entropy = -99.77424897 energy(sigma->0) = -99.75463579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8889078E-01 (-0.8884137E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6680203 magnetization
Broyden mixing:
rms(total) = 0.22082E+01 rms(broyden)= 0.22071E+01
rms(prec ) = 0.27193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2682.28796741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68454656
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02900673
eigenvalues EBANDS = -733.60943035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83371999 eV
energy without entropy = -99.86272673 energy(sigma->0) = -99.84338890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8554214E+01 (-0.3077819E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1047208 magnetization
Broyden mixing:
rms(total) = 0.11561E+01 rms(broyden)= 0.11557E+01
rms(prec ) = 0.12901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2784.50837095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37042014
PAW double counting = 3088.99753325 -3027.40070522
entropy T*S EENTRO = 0.01922211
eigenvalues EBANDS = -628.01806320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27950620 eV
energy without entropy = -91.29872831 energy(sigma->0) = -91.28591357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8123659E+00 (-0.1791101E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0197285 magnetization
Broyden mixing:
rms(total) = 0.48257E+00 rms(broyden)= 0.48250E+00
rms(prec ) = 0.59032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1360 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2809.43080608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.37120585
PAW double counting = 4669.63477770 -4608.14747332
entropy T*S EENTRO = 0.02028668
eigenvalues EBANDS = -604.17558876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46714026 eV
energy without entropy = -90.48742693 energy(sigma->0) = -90.47390248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3847785E+00 (-0.6020165E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0435022 magnetization
Broyden mixing:
rms(total) = 0.16615E+00 rms(broyden)= 0.16613E+00
rms(prec ) = 0.22797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.1851 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2824.26696401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60004327
PAW double counting = 5375.55900494 -5314.07068930
entropy T*S EENTRO = 0.01989978
eigenvalues EBANDS = -590.18411408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08236172 eV
energy without entropy = -90.10226151 energy(sigma->0) = -90.08899498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8554835E-01 (-0.1373767E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0459269 magnetization
Broyden mixing:
rms(total) = 0.44522E-01 rms(broyden)= 0.44498E-01
rms(prec ) = 0.87705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.3369 1.1065 1.1065 1.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2840.19703692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61498517
PAW double counting = 5665.86211181 -5604.43188402
entropy T*S EENTRO = 0.01989245
eigenvalues EBANDS = -575.12533953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99681337 eV
energy without entropy = -90.01670582 energy(sigma->0) = -90.00344419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7135163E-02 (-0.3574531E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0365583 magnetization
Broyden mixing:
rms(total) = 0.29975E-01 rms(broyden)= 0.29963E-01
rms(prec ) = 0.54922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.2411 2.2411 1.0988 1.0988 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2847.96924914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94641811
PAW double counting = 5703.19410003 -5641.77642927
entropy T*S EENTRO = 0.02042479
eigenvalues EBANDS = -567.66540040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98967821 eV
energy without entropy = -90.01010300 energy(sigma->0) = -89.99648647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3687180E-02 (-0.6443559E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0376976 magnetization
Broyden mixing:
rms(total) = 0.16089E-01 rms(broyden)= 0.16087E-01
rms(prec ) = 0.35033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.6221 2.0220 1.0494 1.0494 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2850.14829039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95583972
PAW double counting = 5659.41117809 -5597.96616045
entropy T*S EENTRO = 0.02051189
eigenvalues EBANDS = -565.52690191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99336539 eV
energy without entropy = -90.01387727 energy(sigma->0) = -90.00020268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3055456E-02 (-0.5176829E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0407781 magnetization
Broyden mixing:
rms(total) = 0.10983E-01 rms(broyden)= 0.10975E-01
rms(prec ) = 0.22614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.6430 2.6430 0.9550 1.1391 1.1391 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2852.42829876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01689045
PAW double counting = 5653.36961361 -5591.91292319
entropy T*S EENTRO = 0.02041161
eigenvalues EBANDS = -563.32257223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99642084 eV
energy without entropy = -90.01683245 energy(sigma->0) = -90.00322471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3195434E-02 (-0.8785792E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0413321 magnetization
Broyden mixing:
rms(total) = 0.80074E-02 rms(broyden)= 0.80069E-02
rms(prec ) = 0.15153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
3.5083 2.2379 2.2379 0.9408 1.0838 1.0838 1.1288 1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2853.41555779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00101608
PAW double counting = 5630.86231242 -5569.39839792
entropy T*S EENTRO = 0.02056877
eigenvalues EBANDS = -562.33001553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99961628 eV
energy without entropy = -90.02018505 energy(sigma->0) = -90.00647254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2984429E-02 (-0.1776398E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0392450 magnetization
Broyden mixing:
rms(total) = 0.54263E-02 rms(broyden)= 0.54214E-02
rms(prec ) = 0.92272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
4.3729 2.6299 2.2283 1.0533 1.0533 1.1178 1.1178 0.9280 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2854.98336373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04417283
PAW double counting = 5645.57399676 -5584.11247290
entropy T*S EENTRO = 0.02065332
eigenvalues EBANDS = -560.80604467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00260071 eV
energy without entropy = -90.02325403 energy(sigma->0) = -90.00948515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2138288E-02 (-0.4871626E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0394503 magnetization
Broyden mixing:
rms(total) = 0.25013E-02 rms(broyden)= 0.24996E-02
rms(prec ) = 0.47622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
5.2275 2.6879 2.2370 1.4302 1.0684 1.0684 1.0847 1.0847 0.9352 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.21125626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03872242
PAW double counting = 5643.25753513 -5581.79527245
entropy T*S EENTRO = 0.02055715
eigenvalues EBANDS = -560.57548267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00473900 eV
energy without entropy = -90.02529614 energy(sigma->0) = -90.01159138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1431928E-02 (-0.2173625E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0398061 magnetization
Broyden mixing:
rms(total) = 0.23070E-02 rms(broyden)= 0.23061E-02
rms(prec ) = 0.35710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
6.1978 3.0438 2.4728 1.9422 1.1161 1.1161 0.9232 1.0035 1.0035 0.9976
0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.36238817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03767022
PAW double counting = 5642.96101356 -5581.49762477
entropy T*S EENTRO = 0.02054700
eigenvalues EBANDS = -560.42584643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00617092 eV
energy without entropy = -90.02671792 energy(sigma->0) = -90.01301992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8955730E-03 (-0.1100831E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0400955 magnetization
Broyden mixing:
rms(total) = 0.13313E-02 rms(broyden)= 0.13311E-02
rms(prec ) = 0.19175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
6.6612 3.2255 2.5643 2.0943 1.5400 1.0397 1.0397 1.0977 1.0977 0.9186
0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.41735824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03550875
PAW double counting = 5643.68151363 -5582.21731337
entropy T*S EENTRO = 0.02055380
eigenvalues EBANDS = -560.37042876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00706650 eV
energy without entropy = -90.02762030 energy(sigma->0) = -90.01391776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3194717E-03 (-0.1223877E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0395812 magnetization
Broyden mixing:
rms(total) = 0.15185E-02 rms(broyden)= 0.15170E-02
rms(prec ) = 0.19777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.0098 3.7918 2.6563 2.3392 1.6820 1.0135 1.0135 1.0883 1.0883 1.0048
1.0048 0.9207 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.43102255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03645654
PAW double counting = 5645.21504994 -5583.75165668
entropy T*S EENTRO = 0.02057205
eigenvalues EBANDS = -560.35724295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00738597 eV
energy without entropy = -90.02795802 energy(sigma->0) = -90.01424332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8438483E-04 (-0.1204608E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0396104 magnetization
Broyden mixing:
rms(total) = 0.13135E-02 rms(broyden)= 0.13135E-02
rms(prec ) = 0.16572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
7.1579 4.0057 2.6534 2.4154 1.9289 1.0304 1.0304 1.1277 1.1277 0.9976
0.9976 0.9305 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.39995990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03481181
PAW double counting = 5644.74682795 -5583.28325993
entropy T*S EENTRO = 0.02056252
eigenvalues EBANDS = -560.38691049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00747035 eV
energy without entropy = -90.02803288 energy(sigma->0) = -90.01432453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.4827111E-04 (-0.3020572E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0397388 magnetization
Broyden mixing:
rms(total) = 0.31076E-03 rms(broyden)= 0.30889E-03
rms(prec ) = 0.39547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
7.4018 4.2918 2.5892 2.5892 1.8168 1.0200 1.0200 1.1285 1.1285 1.1966
0.9207 0.9380 0.9380 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.38834489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03464008
PAW double counting = 5644.36155193 -5582.89809919
entropy T*S EENTRO = 0.02054848
eigenvalues EBANDS = -560.39827272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00751862 eV
energy without entropy = -90.02806711 energy(sigma->0) = -90.01436812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1637681E-04 (-0.3250764E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0397473 magnetization
Broyden mixing:
rms(total) = 0.26638E-03 rms(broyden)= 0.26616E-03
rms(prec ) = 0.35264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.6933 4.5407 2.6573 2.6573 1.8906 1.4530 1.0046 1.0046 1.0469 1.0469
1.0942 1.0942 0.9185 0.9185 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.38234991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03426061
PAW double counting = 5643.94542059 -5582.48198148
entropy T*S EENTRO = 0.02054659
eigenvalues EBANDS = -560.40388908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00753500 eV
energy without entropy = -90.02808160 energy(sigma->0) = -90.01438387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1341964E-04 (-0.1722471E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0397865 magnetization
Broyden mixing:
rms(total) = 0.27895E-03 rms(broyden)= 0.27888E-03
rms(prec ) = 0.36177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.7592 4.7058 2.7881 2.2829 2.2829 1.5919 1.0003 1.0003 1.0300 1.0300
1.3371 1.1218 1.1218 0.9251 0.9251 0.9145 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.37868134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03407600
PAW double counting = 5643.86756190 -5582.40407717
entropy T*S EENTRO = 0.02054628
eigenvalues EBANDS = -560.40743179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00754842 eV
energy without entropy = -90.02809471 energy(sigma->0) = -90.01439718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6600913E-05 (-0.8819763E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0397865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.62530648
-Hartree energ DENC = -2855.38644548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03445234
PAW double counting = 5643.99178877 -5582.52837845
entropy T*S EENTRO = 0.02055065
eigenvalues EBANDS = -560.39998053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00755502 eV
energy without entropy = -90.02810567 energy(sigma->0) = -90.01440524
--------------------------------------------------------------------------------------------------------
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 -79.5381 2 -79.7494 3 -79.6078 4 -79.7629 5 -93.1125
6 -93.1680 7 -92.9758 8 -92.8031 9 -39.6624 10 -39.6131
11 -39.5337 12 -39.5006 13 -39.3736 14 -39.5419 15 -39.6967
16 -39.6789 17 -39.8247 18 -43.5111
E-fermi : -5.6868 XC(G=0): -2.6561 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0934 2.00000
2 -23.8668 2.00000
3 -23.5694 2.00000
4 -23.2248 2.00000
5 -14.0465 2.00000
6 -13.4921 2.00000
7 -12.6784 2.00000
8 -11.5698 2.00000
9 -10.5379 2.00000
10 -9.7888 2.00000
11 -9.3550 2.00000
12 -9.2296 2.00000
13 -8.9329 2.00000
14 -8.5119 2.00000
15 -8.4457 2.00000
16 -8.1645 2.00000
17 -7.8093 2.00000
18 -7.4645 2.00000
19 -7.1169 2.00000
20 -6.8736 2.00000
21 -6.8418 2.00000
22 -6.4134 2.00000
23 -6.2892 2.00017
24 -6.0318 2.03494
25 -5.8398 1.96125
26 -0.2599 0.00000
27 0.0310 0.00000
28 0.4760 0.00000
29 0.6253 0.00000
30 0.7178 0.00000
31 1.2115 0.00000
32 1.3037 0.00000
33 1.4904 0.00000
34 1.5803 0.00000
35 1.7986 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0937 2.00000
2 -23.8674 2.00000
3 -23.5700 2.00000
4 -23.2252 2.00000
5 -14.0468 2.00000
6 -13.4924 2.00000
7 -12.6788 2.00000
8 -11.5702 2.00000
9 -10.5376 2.00000
10 -9.7884 2.00000
11 -9.3576 2.00000
12 -9.2300 2.00000
13 -8.9330 2.00000
14 -8.5120 2.00000
15 -8.4454 2.00000
16 -8.1648 2.00000
17 -7.8107 2.00000
18 -7.4651 2.00000
19 -7.1189 2.00000
20 -6.8747 2.00000
21 -6.8435 2.00000
22 -6.4148 2.00000
23 -6.2907 2.00017
24 -6.0259 2.03748
25 -5.8458 1.97749
26 -0.2357 0.00000
27 0.0966 0.00000
28 0.5335 0.00000
29 0.6755 0.00000
30 0.7765 0.00000
31 0.9390 0.00000
32 1.2980 0.00000
33 1.3861 0.00000
34 1.6188 0.00000
35 1.6888 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.0939 2.00000
2 -23.8674 2.00000
3 -23.5699 2.00000
4 -23.2252 2.00000
5 -14.0458 2.00000
6 -13.4921 2.00000
7 -12.6817 2.00000
8 -11.5704 2.00000
9 -10.5344 2.00000
10 -9.7875 2.00000
11 -9.3552 2.00000
12 -9.2339 2.00000
13 -8.9324 2.00000
14 -8.5136 2.00000
15 -8.4499 2.00000
16 -8.1659 2.00000
17 -7.8123 2.00000
18 -7.4639 2.00000
19 -7.1186 2.00000
20 -6.8705 2.00000
21 -6.8379 2.00000
22 -6.4187 2.00000
23 -6.2868 2.00019
24 -6.0321 2.03479
25 -5.8356 1.94878
26 -0.2743 0.00000
27 0.0548 0.00000
28 0.4528 0.00000
29 0.6231 0.00000
30 0.9000 0.00000
31 1.0022 0.00000
32 1.1618 0.00000
33 1.4126 0.00000
34 1.5315 0.00000
35 1.6820 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.0939 2.00000
2 -23.8673 2.00000
3 -23.5699 2.00000
4 -23.2251 2.00000
5 -14.0468 2.00000
6 -13.4922 2.00000
7 -12.6789 2.00000
8 -11.5704 2.00000
9 -10.5377 2.00000
10 -9.7894 2.00000
11 -9.3564 2.00000
12 -9.2298 2.00000
13 -8.9331 2.00000
14 -8.5113 2.00000
15 -8.4459 2.00000
16 -8.1657 2.00000
17 -7.8101 2.00000
18 -7.4654 2.00000
19 -7.1195 2.00000
20 -6.8719 2.00000
21 -6.8428 2.00000
22 -6.4143 2.00000
23 -6.2901 2.00017
24 -6.0330 2.03442
25 -5.8412 1.96520
26 -0.2369 0.00000
27 0.1131 0.00000
28 0.4640 0.00000
29 0.6661 0.00000
30 0.7197 0.00000
31 1.0349 0.00000
32 1.2605 0.00000
33 1.4594 0.00000
34 1.5617 0.00000
35 1.6640 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.0938 2.00000
2 -23.8673 2.00000
3 -23.5701 2.00000
4 -23.2252 2.00000
5 -14.0457 2.00000
6 -13.4921 2.00000
7 -12.6818 2.00000
8 -11.5702 2.00000
9 -10.5338 2.00000
10 -9.7867 2.00000
11 -9.3573 2.00000
12 -9.2340 2.00000
13 -8.9320 2.00000
14 -8.5129 2.00000
15 -8.4493 2.00000
16 -8.1655 2.00000
17 -7.8130 2.00000
18 -7.4637 2.00000
19 -7.1197 2.00000
20 -6.8711 2.00000
21 -6.8387 2.00000
22 -6.4193 2.00000
23 -6.2877 2.00018
24 -6.0252 2.03777
25 -5.8409 1.96431
26 -0.2621 0.00000
27 0.1039 0.00000
28 0.5618 0.00000
29 0.6767 0.00000
30 0.8737 0.00000
31 1.0206 0.00000
32 1.1744 0.00000
33 1.2732 0.00000
34 1.5399 0.00000
35 1.6074 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.0937 2.00000
2 -23.8673 2.00000
3 -23.5699 2.00000
4 -23.2254 2.00000
5 -14.0458 2.00000
6 -13.4919 2.00000
7 -12.6818 2.00000
8 -11.5705 2.00000
9 -10.5340 2.00000
10 -9.7879 2.00000
11 -9.3559 2.00000
12 -9.2338 2.00000
13 -8.9321 2.00000
14 -8.5123 2.00000
15 -8.4498 2.00000
16 -8.1665 2.00000
17 -7.8125 2.00000
18 -7.4641 2.00000
19 -7.1200 2.00000
20 -6.8683 2.00000
21 -6.8381 2.00000
22 -6.4189 2.00000
23 -6.2869 2.00019
24 -6.0323 2.03473
25 -5.8358 1.94934
26 -0.2374 0.00000
27 0.0785 0.00000
28 0.4629 0.00000
29 0.6950 0.00000
30 0.8363 0.00000
31 1.0053 0.00000
32 1.1433 0.00000
33 1.3233 0.00000
34 1.5386 0.00000
35 1.6874 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.0938 2.00000
2 -23.8673 2.00000
3 -23.5699 2.00000
4 -23.2253 2.00000
5 -14.0468 2.00000
6 -13.4922 2.00000
7 -12.6790 2.00000
8 -11.5704 2.00000
9 -10.5370 2.00000
10 -9.7886 2.00000
11 -9.3584 2.00000
12 -9.2299 2.00000
13 -8.9326 2.00000
14 -8.5107 2.00000
15 -8.4452 2.00000
16 -8.1653 2.00000
17 -7.8110 2.00000
18 -7.4652 2.00000
19 -7.1207 2.00000
20 -6.8723 2.00000
21 -6.8434 2.00000
22 -6.4150 2.00000
23 -6.2909 2.00017
24 -6.0263 2.03732
25 -5.8463 1.97887
26 -0.2205 0.00000
27 0.1483 0.00000
28 0.5967 0.00000
29 0.6582 0.00000
30 0.8714 0.00000
31 0.9601 0.00000
32 1.2191 0.00000
33 1.3008 0.00000
34 1.4841 0.00000
35 1.6092 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.0934 2.00000
2 -23.8669 2.00000
3 -23.5695 2.00000
4 -23.2249 2.00000
5 -14.0456 2.00000
6 -13.4918 2.00000
7 -12.6816 2.00000
8 -11.5701 2.00000
9 -10.5330 2.00000
10 -9.7868 2.00000
11 -9.3577 2.00000
12 -9.2335 2.00000
13 -8.9312 2.00000
14 -8.5114 2.00000
15 -8.4485 2.00000
16 -8.1658 2.00000
17 -7.8129 2.00000
18 -7.4632 2.00000
19 -7.1208 2.00000
20 -6.8684 2.00000
21 -6.8378 2.00000
22 -6.4193 2.00000
23 -6.2872 2.00018
24 -6.0252 2.03780
25 -5.8408 1.96407
26 -0.2313 0.00000
27 0.1235 0.00000
28 0.5804 0.00000
29 0.6220 0.00000
30 0.9608 0.00000
31 1.1059 0.00000
32 1.1829 0.00000
33 1.3230 0.00000
34 1.4987 0.00000
35 1.6054 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
13.655 -16.730 -0.046 -0.022 0.006 0.058 0.027 -0.007
-16.730 20.526 0.059 0.028 -0.008 -0.074 -0.035 0.010
-0.046 0.059 -10.223 0.011 -0.036 12.624 -0.015 0.048
-0.022 0.028 0.011 -10.221 0.059 -0.015 12.622 -0.079
0.006 -0.008 -0.036 0.059 -10.314 0.048 -0.079 12.746
0.058 -0.074 12.624 -0.015 0.048 -15.507 0.020 -0.065
0.027 -0.035 -0.015 12.622 -0.079 0.020 -15.504 0.107
-0.007 0.010 0.048 -0.079 12.746 -0.065 0.107 -15.672
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.158 0.074 -0.020 0.064 0.030 -0.008
0.564 0.138 0.151 0.070 -0.019 0.030 0.014 -0.003
0.158 0.151 2.261 -0.017 0.068 0.281 -0.015 0.050
0.074 0.070 -0.017 2.280 -0.116 -0.014 0.283 -0.082
-0.020 -0.019 0.068 -0.116 2.445 0.050 -0.082 0.407
0.064 0.030 0.281 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.015 0.283 -0.082 -0.004 0.041 -0.023
-0.008 -0.003 0.050 -0.082 0.407 0.014 -0.023 0.076
------------------------ 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 -56.35275 1065.02518 -125.04921 -75.67858 -47.68405 -589.41731
Hartree 717.72048 1451.07615 686.59383 -62.45421 -23.52192 -431.01897
E(xc) -203.87722 -202.87428 -204.02452 0.07551 -0.02434 -0.30778
Local -1249.54740 -3059.27336 -1156.47128 144.21223 68.62782 1009.53916
n-local 16.01209 16.86921 16.15058 -0.67990 -1.30986 0.12732
augment 7.81549 5.97163 8.28487 -0.39427 0.23834 0.35919
Kinetic 756.37682 708.44396 763.95861 -4.86561 4.05093 9.71230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3194328 -7.2284570 -3.0240589 0.2151766 0.3769173 -1.0060961
in kB -6.9204973 -11.5812699 -4.8450786 0.3447510 0.6038883 -1.6119443
external PRESSURE = -7.7822819 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.184E+03 0.636E+02 0.359E+02 -.203E+03 -.725E+02 -.244E+01 0.191E+02 0.891E+01 0.218E-03 -.152E-03 0.196E-03
-.632E+02 -.422E+02 0.133E+03 0.599E+02 0.385E+02 -.146E+03 0.305E+01 0.348E+01 0.130E+02 0.180E-03 0.157E-03 0.512E-03
0.189E+02 0.536E+02 -.131E+03 -.647E+01 -.553E+02 0.140E+03 -.123E+02 0.153E+01 -.865E+01 -.384E-04 -.231E-03 0.146E-03
0.891E+02 -.150E+03 0.264E+02 -.107E+03 0.144E+03 -.487E+02 0.192E+02 0.877E+01 0.215E+02 -.124E-04 0.463E-04 0.205E-03
0.117E+03 0.133E+03 -.264E+01 -.119E+03 -.135E+03 0.220E+01 0.254E+01 0.187E+01 0.368E+00 -.243E-03 0.924E-05 0.362E-03
-.162E+03 0.585E+02 0.235E+02 0.166E+03 -.610E+02 -.222E+02 -.359E+01 0.227E+01 -.115E+01 0.440E-03 -.446E-03 0.223E-03
0.770E+02 -.353E+02 -.154E+03 -.795E+02 0.358E+02 0.157E+03 0.231E+01 -.984E+00 -.215E+01 0.564E-04 -.133E-03 -.101E-03
-.160E+02 -.136E+03 0.471E+02 0.173E+02 0.142E+03 -.472E+02 -.131E+01 -.558E+01 0.805E-01 -.224E-04 0.688E-03 0.587E-04
0.118E+02 0.421E+02 -.255E+02 -.120E+02 -.445E+02 0.272E+02 0.172E+00 0.257E+01 -.175E+01 -.331E-04 -.620E-05 -.662E-05
0.441E+02 0.128E+02 0.283E+02 -.464E+02 -.127E+02 -.301E+02 0.238E+01 -.186E+00 0.199E+01 -.557E-05 -.376E-04 0.731E-04
-.330E+02 0.273E+02 0.320E+02 0.343E+02 -.286E+02 -.340E+02 -.149E+01 0.177E+01 0.207E+01 0.238E-04 -.536E-04 0.271E-04
-.418E+02 0.345E+01 -.308E+02 0.433E+02 -.301E+01 0.330E+02 -.177E+01 -.223E+00 -.247E+01 0.138E-04 -.356E-04 -.111E-04
0.492E+02 0.142E+01 -.196E+02 -.523E+02 -.183E+01 0.201E+02 0.310E+01 0.455E+00 -.335E+00 0.932E-05 -.243E-04 0.588E-05
-.113E+02 -.111E+02 -.468E+02 0.126E+02 0.116E+02 0.491E+02 -.145E+01 -.371E+00 -.266E+01 -.487E-05 -.458E-05 -.139E-04
0.269E+02 -.262E+02 0.229E+02 -.297E+02 0.269E+02 -.233E+02 0.274E+01 -.122E+01 0.541E+00 0.698E-04 0.610E-04 0.255E-04
-.229E+02 -.267E+02 0.315E+02 0.251E+02 0.282E+02 -.341E+02 -.171E+01 -.139E+01 0.238E+01 -.196E-04 0.732E-04 0.260E-04
-.239E+02 -.286E+02 -.252E+02 0.250E+02 0.297E+02 0.282E+02 -.891E+00 -.929E+00 -.284E+01 -.302E-04 0.519E-04 -.332E-04
-.314E+02 -.852E+02 -.908E+00 0.331E+02 0.879E+02 0.830E+00 -.315E+01 -.554E+01 0.543E+00 -.172E-04 -.229E-04 0.149E-04
-----------------------------------------------------------------------------------------------
-.535E+01 -.254E+02 -.294E+02 0.213E-13 0.000E+00 0.641E-13 0.534E+01 0.254E+02 0.294E+02 0.584E-03 -.600E-04 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68752 2.38146 4.74385 -0.029005 0.197882 0.018530
5.51264 4.76248 3.72160 -0.155273 -0.211216 0.005538
3.32328 3.76978 6.60473 0.117847 -0.161242 -0.137645
2.82347 6.36433 6.09930 1.412503 3.104209 -0.779879
3.29123 2.46025 5.61564 0.101568 0.032722 -0.072406
5.99768 3.30123 4.31924 -0.083451 -0.297452 0.151381
2.70633 5.17425 7.19198 -0.191579 -0.555419 0.716063
5.24177 6.39368 3.78247 0.029226 -0.048589 0.003324
3.20657 1.22232 6.45242 0.012011 0.113300 -0.073868
2.13736 2.55049 4.66353 0.092290 -0.000839 0.108869
6.72044 2.47228 3.29340 -0.172690 0.406731 0.034257
6.87387 3.44399 5.53961 -0.201118 0.223551 -0.262139
1.24213 4.95640 7.36361 0.035352 0.047023 0.110635
3.42481 5.39123 8.49960 -0.126157 0.178237 -0.307222
3.87048 6.95309 3.52561 -0.039356 -0.564332 0.064837
6.03552 7.01725 2.71810 0.451124 0.139098 -0.220939
5.64856 6.85170 5.13157 0.123355 0.185448 0.176109
3.35723 7.25897 6.04431 -1.376649 -2.789111 0.464558
-----------------------------------------------------------------------------------
total drift: -0.013004 -0.002400 -0.002284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0075550218 eV
energy without entropy= -90.0281056711 energy(sigma->0) = -90.01440524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.964 0.005 4.207
2 1.230 2.971 0.004 4.205
3 1.234 2.979 0.004 4.218
4 1.236 2.937 0.007 4.181
5 0.669 0.950 0.303 1.922
6 0.666 0.934 0.294 1.894
7 0.671 0.962 0.316 1.948
8 0.685 0.979 0.205 1.868
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.150
13 0.153 0.001 0.000 0.153
14 0.150 0.001 0.000 0.150
15 0.149 0.001 0.000 0.150
16 0.154 0.001 0.000 0.155
17 0.153 0.001 0.000 0.153
18 0.131 0.004 0.000 0.135
--------------------------------------------------
tot 9.12 15.69 1.14 25.94
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.622
User time (sec): 160.814
System time (sec): 0.808
Elapsed time (sec): 161.839
Maximum memory used (kb): 886636.
Average memory used (kb): N/A
Minor page faults: 176906
Major page faults: 0
Voluntary context switches: 3173