iterations/neb0_image02_iter134_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:43:59
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 0.467 0.242 0.482- 6 1.64 5 1.64
2 0.536 0.478 0.374- 6 1.64 8 1.65
3 0.327 0.371 0.673- 5 1.64 7 1.64
4 0.275 0.629 0.600- 18 0.97 7 1.66
5 0.329 0.242 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.592 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.260 0.514 0.719- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.538 0.643 0.373- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.329 0.118 0.653- 5 1.49
10 0.212 0.247 0.480- 5 1.49
11 0.659 0.262 0.320- 6 1.49
12 0.684 0.362 0.546- 6 1.49
13 0.114 0.495 0.739- 7 1.49
14 0.332 0.557 0.842- 7 1.49
15 0.401 0.693 0.343- 8 1.49
16 0.633 0.691 0.269- 8 1.49
17 0.582 0.695 0.506- 8 1.50
18 0.340 0.699 0.608- 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)
0.467461760 0.241700400 0.482498640
0.536167970 0.478414890 0.373688600
0.326834690 0.370632970 0.672835730
0.274636630 0.628605470 0.600069610
0.329262990 0.241925620 0.571427070
0.592013330 0.335454900 0.431020750
0.260221370 0.513624360 0.718668190
0.537948210 0.643111410 0.373107080
0.328715780 0.118015380 0.653424440
0.212027890 0.247044940 0.479759590
0.659115740 0.262044520 0.320347830
0.683768990 0.361851870 0.545611290
0.114239740 0.494686930 0.739323000
0.331706460 0.556694060 0.842062250
0.400869590 0.693071580 0.343228830
0.633006090 0.690965130 0.269088300
0.581793820 0.695474720 0.506472550
0.340295060 0.699198820 0.608424300
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)
0.46746176 0.24170040 0.48249864
0.53616797 0.47841489 0.37368860
0.32683469 0.37063297 0.67283573
0.27463663 0.62860547 0.60006961
0.32926299 0.24192562 0.57142707
0.59201333 0.33545490 0.43102075
0.26022137 0.51362436 0.71866819
0.53794821 0.64311141 0.37310708
0.32871578 0.11801538 0.65342444
0.21202789 0.24704494 0.47975959
0.65911574 0.26204452 0.32034783
0.68376899 0.36185187 0.54561129
0.11423974 0.49468693 0.73932300
0.33170646 0.55669406 0.84206225
0.40086959 0.69307158 0.34322883
0.63300609 0.69096513 0.26908830
0.58179382 0.69547472 0.50647255
0.34029506 0.69919882 0.60842430
position of ions in cartesian coordinates (Angst):
4.67461760 2.41700400 4.82498640
5.36167970 4.78414890 3.73688600
3.26834690 3.70632970 6.72835730
2.74636630 6.28605470 6.00069610
3.29262990 2.41925620 5.71427070
5.92013330 3.35454900 4.31020750
2.60221370 5.13624360 7.18668190
5.37948210 6.43111410 3.73107080
3.28715780 1.18015380 6.53424440
2.12027890 2.47044940 4.79759590
6.59115740 2.62044520 3.20347830
6.83768990 3.61851870 5.45611290
1.14239740 4.94686930 7.39323000
3.31706460 5.56694060 8.42062250
4.00869590 6.93071580 3.43228830
6.33006090 6.90965130 2.69088300
5.81793820 6.95474720 5.06472550
3.40295060 6.99198820 6.08424300
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4058 (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) : 0.3645012E+03 (-0.1432876E+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 = 888.79626511
-Hartree energ DENC = -2683.16054883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87548240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00039362
eigenvalues EBANDS = -273.73519182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.50121846 eV
energy without entropy = 364.50082485 energy(sigma->0) = 364.50108726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3606123E+03 (-0.3462160E+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 = 888.79626511
-Hartree energ DENC = -2683.16054883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87548240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00253226
eigenvalues EBANDS = -634.34962581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88892311 eV
energy without entropy = 3.88639086 energy(sigma->0) = 3.88807903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9948724E+02 (-0.9915404E+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 = 888.79626511
-Hartree energ DENC = -2683.16054883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87548240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01936637
eigenvalues EBANDS = -733.85370477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59832173 eV
energy without entropy = -95.61768810 energy(sigma->0) = -95.60477719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4614181E+01 (-0.4602809E+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 = 888.79626511
-Hartree energ DENC = -2683.16054883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87548240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02581940
eigenvalues EBANDS = -738.47433928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21250322 eV
energy without entropy = -100.23832262 energy(sigma->0) = -100.22110968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8869578E-01 (-0.8865517E-01)
number of electron 50.0000009 magnetization
augmentation part 2.6735444 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2683.16054883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87548240
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02537189
eigenvalues EBANDS = -738.56258755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30119900 eV
energy without entropy = -100.32657089 energy(sigma->0) = -100.30965630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8626250E+01 (-0.3096302E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1119057 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2786.29059856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63210650
PAW double counting = 3105.12297296 -3043.53907049
entropy T*S EENTRO = 0.02182568
eigenvalues EBANDS = -632.05360159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67494918 eV
energy without entropy = -91.69677487 energy(sigma->0) = -91.68222441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8157293E+00 (-0.1849518E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0234301 magnetization
Broyden mixing:
rms(total) = 0.48371E+00 rms(broyden)= 0.48364E+00
rms(prec ) = 0.59073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1447 1.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2812.65289121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72463189
PAW double counting = 4734.12062256 -4672.65176094
entropy T*S EENTRO = 0.02020135
eigenvalues EBANDS = -606.85143984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85921988 eV
energy without entropy = -90.87942123 energy(sigma->0) = -90.86595367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3836577E+00 (-0.5568579E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0470732 magnetization
Broyden mixing:
rms(total) = 0.16924E+00 rms(broyden)= 0.16923E+00
rms(prec ) = 0.23112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2051 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2827.57927132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95104206
PAW double counting = 5439.46127519 -5377.99356554
entropy T*S EENTRO = 0.01914516
eigenvalues EBANDS = -592.76560403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47556218 eV
energy without entropy = -90.49470733 energy(sigma->0) = -90.48194390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8900934E-01 (-0.1396890E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0503437 magnetization
Broyden mixing:
rms(total) = 0.43280E-01 rms(broyden)= 0.43257E-01
rms(prec ) = 0.86663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
2.3691 1.1071 1.1071 1.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2843.84292260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99349744
PAW double counting = 5751.65417849 -5690.24368796
entropy T*S EENTRO = 0.01881312
eigenvalues EBANDS = -577.39784762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38655283 eV
energy without entropy = -90.40536595 energy(sigma->0) = -90.39282387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5989541E-02 (-0.4841816E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0393718 magnetization
Broyden mixing:
rms(total) = 0.32502E-01 rms(broyden)= 0.32488E-01
rms(prec ) = 0.55073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.2599 2.2599 0.9049 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2852.76039456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36460796
PAW double counting = 5785.87905010 -5724.48258540
entropy T*S EENTRO = 0.01827518
eigenvalues EBANDS = -568.83093287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38056329 eV
energy without entropy = -90.39883847 energy(sigma->0) = -90.38665502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3527437E-02 (-0.7072911E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0412310 magnetization
Broyden mixing:
rms(total) = 0.15210E-01 rms(broyden)= 0.15208E-01
rms(prec ) = 0.34048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.6882 1.9353 1.0899 1.0899 1.2326 1.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2853.76375083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31776422
PAW double counting = 5735.28204681 -5673.85386173
entropy T*S EENTRO = 0.01826425
eigenvalues EBANDS = -567.81596974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38409073 eV
energy without entropy = -90.40235497 energy(sigma->0) = -90.39017881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3415959E-02 (-0.7973453E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0460774 magnetization
Broyden mixing:
rms(total) = 0.13577E-01 rms(broyden)= 0.13566E-01
rms(prec ) = 0.24112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
2.6411 2.6411 0.9607 1.1371 1.1371 1.0850 1.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2856.20066582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38544190
PAW double counting = 5731.65796095 -5670.21492794
entropy T*S EENTRO = 0.01827420
eigenvalues EBANDS = -565.46500628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38750669 eV
energy without entropy = -90.40578089 energy(sigma->0) = -90.39359809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2781097E-02 (-0.1794313E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0448214 magnetization
Broyden mixing:
rms(total) = 0.82315E-02 rms(broyden)= 0.82301E-02
rms(prec ) = 0.15381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
3.3433 2.5689 2.0712 0.9298 1.0865 1.0865 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2857.09194352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36821495
PAW double counting = 5710.44160761 -5648.99540231
entropy T*S EENTRO = 0.01813220
eigenvalues EBANDS = -564.56231302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39028778 eV
energy without entropy = -90.40841998 energy(sigma->0) = -90.39633185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3001069E-02 (-0.1311910E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0434646 magnetization
Broyden mixing:
rms(total) = 0.60181E-02 rms(broyden)= 0.60153E-02
rms(prec ) = 0.95484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
4.3593 2.4202 2.4202 1.1361 1.1361 1.0499 0.8904 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2858.57980332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40676498
PAW double counting = 5722.44214625 -5660.99672726
entropy T*S EENTRO = 0.01802244
eigenvalues EBANDS = -563.11510824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39328885 eV
energy without entropy = -90.41131129 energy(sigma->0) = -90.39929633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2268360E-02 (-0.4116668E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0424104 magnetization
Broyden mixing:
rms(total) = 0.45226E-02 rms(broyden)= 0.45213E-02
rms(prec ) = 0.67161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
5.1958 2.6714 2.3162 1.4882 1.0538 1.0538 1.0773 1.0773 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.15457702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42272621
PAW double counting = 5728.09325144 -5666.65105487
entropy T*S EENTRO = 0.01803246
eigenvalues EBANDS = -562.55535174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39555721 eV
energy without entropy = -90.41358967 energy(sigma->0) = -90.40156803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1455999E-02 (-0.6757447E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0442842 magnetization
Broyden mixing:
rms(total) = 0.31681E-02 rms(broyden)= 0.31641E-02
rms(prec ) = 0.45050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8841
5.9158 2.9897 2.6594 1.8098 1.0245 1.0245 1.1467 1.1467 1.2035 0.9271
0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.06252118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40608473
PAW double counting = 5721.88175527 -5660.43495707
entropy T*S EENTRO = 0.01805469
eigenvalues EBANDS = -562.63684597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39701321 eV
energy without entropy = -90.41506791 energy(sigma->0) = -90.40303144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8639953E-03 (-0.1449297E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0443655 magnetization
Broyden mixing:
rms(total) = 0.22125E-02 rms(broyden)= 0.22121E-02
rms(prec ) = 0.28060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8841
6.5358 3.1436 2.4995 2.1555 1.0296 1.0296 1.1283 1.1283 1.1506 0.9057
0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.13329230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40610784
PAW double counting = 5724.22548818 -5662.77890806
entropy T*S EENTRO = 0.01802355
eigenvalues EBANDS = -562.56671272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39787721 eV
energy without entropy = -90.41590076 energy(sigma->0) = -90.40388506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1926034E-03 (-0.6174006E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0440992 magnetization
Broyden mixing:
rms(total) = 0.98422E-03 rms(broyden)= 0.98330E-03
rms(prec ) = 0.13262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.7286 3.2354 2.4064 2.4064 1.0468 1.0468 1.4684 1.1861 1.1861 1.0710
1.0710 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.09816145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40384231
PAW double counting = 5724.23977590 -5662.79318069
entropy T*S EENTRO = 0.01801738
eigenvalues EBANDS = -562.59977956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39806981 eV
energy without entropy = -90.41608719 energy(sigma->0) = -90.40407561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1668068E-03 (-0.3174640E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0437354 magnetization
Broyden mixing:
rms(total) = 0.44101E-03 rms(broyden)= 0.44007E-03
rms(prec ) = 0.64495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.3133 4.0479 2.6244 2.3408 1.7048 1.0297 1.0297 1.1197 1.1197 1.0655
1.0655 0.9495 0.8565 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.10822688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40497191
PAW double counting = 5725.58240040 -5664.13623624
entropy T*S EENTRO = 0.01800548
eigenvalues EBANDS = -562.59056758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39823662 eV
energy without entropy = -90.41624210 energy(sigma->0) = -90.40423844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4367318E-04 (-0.3856919E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0437106 magnetization
Broyden mixing:
rms(total) = 0.48558E-03 rms(broyden)= 0.48552E-03
rms(prec ) = 0.61381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
7.4756 4.0945 2.6206 2.0771 2.0613 1.1002 1.1002 1.0953 1.0953 1.1537
1.1537 0.9707 0.9059 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.10665391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40494197
PAW double counting = 5725.82541382 -5664.37927135
entropy T*S EENTRO = 0.01800535
eigenvalues EBANDS = -562.59213246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39828029 eV
energy without entropy = -90.41628564 energy(sigma->0) = -90.40428207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3083815E-04 (-0.6234773E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0436803 magnetization
Broyden mixing:
rms(total) = 0.57000E-03 rms(broyden)= 0.56986E-03
rms(prec ) = 0.71917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.7417 4.4434 2.7052 2.3804 2.3804 1.7000 1.0382 1.0382 1.1084 1.1084
1.0851 1.0851 0.9691 0.9691 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.11006742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40542752
PAW double counting = 5725.43417254 -5663.98825106
entropy T*S EENTRO = 0.01801122
eigenvalues EBANDS = -562.58902023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39831113 eV
energy without entropy = -90.41632235 energy(sigma->0) = -90.40431487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2160359E-04 (-0.4893840E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0437531 magnetization
Broyden mixing:
rms(total) = 0.26122E-03 rms(broyden)= 0.26111E-03
rms(prec ) = 0.32779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.7668 4.6661 2.8075 2.8075 2.2121 1.8062 1.0445 1.0445 1.0581 1.0581
1.1115 1.1115 1.0075 1.0075 0.8988 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.09054658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40440369
PAW double counting = 5724.56344496 -5663.11732616
entropy T*S EENTRO = 0.01801399
eigenvalues EBANDS = -562.60773893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39833273 eV
energy without entropy = -90.41634672 energy(sigma->0) = -90.40433740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2783847E-05 (-0.4501434E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0437531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79626511
-Hartree energ DENC = -2859.08403684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40399235
PAW double counting = 5724.41388217 -5662.96763218
entropy T*S EENTRO = 0.01801170
eigenvalues EBANDS = -562.61396902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39833552 eV
energy without entropy = -90.41634722 energy(sigma->0) = -90.40433942
--------------------------------------------------------------------------------------------------------
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 -79.6529 2 -79.6549 3 -79.6758 4 -79.6309 5 -93.1076
6 -93.0822 7 -93.0072 8 -92.7647 9 -39.6669 10 -39.6483
11 -39.6281 12 -39.6046 13 -39.5843 14 -39.6562 15 -39.6806
16 -39.6988 17 -39.7864 18 -44.0109
E-fermi : -5.7657 XC(G=0): -2.6551 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -23.9894 2.00000
3 -23.6584 2.00000
4 -23.3321 2.00000
5 -14.0665 2.00000
6 -13.4142 2.00000
7 -12.5981 2.00000
8 -11.5694 2.00000
9 -10.5239 2.00000
10 -9.8072 2.00000
11 -9.4358 2.00000
12 -9.3316 2.00000
13 -8.9675 2.00000
14 -8.5913 2.00000
15 -8.4856 2.00000
16 -8.1809 2.00000
17 -7.8686 2.00000
18 -7.6123 2.00000
19 -7.0950 2.00000
20 -6.8812 2.00000
21 -6.7413 2.00000
22 -6.4868 2.00000
23 -6.3796 2.00013
24 -6.1429 2.02272
25 -5.9243 1.97636
26 -0.0064 0.00000
27 0.0744 0.00000
28 0.5685 0.00000
29 0.6273 0.00000
30 0.7099 0.00000
31 1.1571 0.00000
32 1.3824 0.00000
33 1.5238 0.00000
34 1.5840 0.00000
35 1.7589 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -23.9899 2.00000
3 -23.6587 2.00000
4 -23.3326 2.00000
5 -14.0667 2.00000
6 -13.4145 2.00000
7 -12.5985 2.00000
8 -11.5699 2.00000
9 -10.5234 2.00000
10 -9.8073 2.00000
11 -9.4379 2.00000
12 -9.3322 2.00000
13 -8.9673 2.00000
14 -8.5919 2.00000
15 -8.4853 2.00000
16 -8.1808 2.00000
17 -7.8695 2.00000
18 -7.6128 2.00000
19 -7.0979 2.00000
20 -6.8824 2.00000
21 -6.7423 2.00000
22 -6.4878 2.00000
23 -6.3815 2.00012
24 -6.1375 2.02454
25 -5.9295 1.98947
26 0.0831 0.00000
27 0.1210 0.00000
28 0.5360 0.00000
29 0.6765 0.00000
30 0.7541 0.00000
31 0.9200 0.00000
32 1.3013 0.00000
33 1.4404 0.00000
34 1.6559 0.00000
35 1.7369 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -23.9899 2.00000
3 -23.6588 2.00000
4 -23.3326 2.00000
5 -14.0662 2.00000
6 -13.4143 2.00000
7 -12.6002 2.00000
8 -11.5702 2.00000
9 -10.5207 2.00000
10 -9.8070 2.00000
11 -9.4358 2.00000
12 -9.3359 2.00000
13 -8.9672 2.00000
14 -8.5911 2.00000
15 -8.4888 2.00000
16 -8.1827 2.00000
17 -7.8709 2.00000
18 -7.6115 2.00000
19 -7.0950 2.00000
20 -6.8810 2.00000
21 -6.7392 2.00000
22 -6.4929 2.00000
23 -6.3782 2.00013
24 -6.1431 2.02263
25 -5.9193 1.96270
26 0.0032 0.00000
27 0.1023 0.00000
28 0.5086 0.00000
29 0.6407 0.00000
30 0.9500 0.00000
31 1.0071 0.00000
32 1.0881 0.00000
33 1.5221 0.00000
34 1.5899 0.00000
35 1.6742 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -23.9899 2.00000
3 -23.6587 2.00000
4 -23.3326 2.00000
5 -14.0668 2.00000
6 -13.4143 2.00000
7 -12.5986 2.00000
8 -11.5701 2.00000
9 -10.5237 2.00000
10 -9.8079 2.00000
11 -9.4372 2.00000
12 -9.3317 2.00000
13 -8.9674 2.00000
14 -8.5912 2.00000
15 -8.4860 2.00000
16 -8.1815 2.00000
17 -7.8695 2.00000
18 -7.6132 2.00000
19 -7.0973 2.00000
20 -6.8792 2.00000
21 -6.7422 2.00000
22 -6.4879 2.00000
23 -6.3810 2.00012
24 -6.1435 2.02251
25 -5.9256 1.97970
26 0.0838 0.00000
27 0.1172 0.00000
28 0.5033 0.00000
29 0.6690 0.00000
30 0.7241 0.00000
31 1.0459 0.00000
32 1.2230 0.00000
33 1.4733 0.00000
34 1.6306 0.00000
35 1.6653 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -23.9899 2.00000
3 -23.6588 2.00000
4 -23.3325 2.00000
5 -14.0662 2.00000
6 -13.4142 2.00000
7 -12.6003 2.00000
8 -11.5700 2.00000
9 -10.5199 2.00000
10 -9.8068 2.00000
11 -9.4375 2.00000
12 -9.3359 2.00000
13 -8.9665 2.00000
14 -8.5911 2.00000
15 -8.4882 2.00000
16 -8.1821 2.00000
17 -7.8712 2.00000
18 -7.6111 2.00000
19 -7.0968 2.00000
20 -6.8816 2.00000
21 -6.7392 2.00000
22 -6.4933 2.00000
23 -6.3795 2.00013
24 -6.1368 2.02477
25 -5.9238 1.97509
26 0.0594 0.00000
27 0.1447 0.00000
28 0.5749 0.00000
29 0.6764 0.00000
30 0.8244 0.00000
31 1.0373 0.00000
32 1.1761 0.00000
33 1.3185 0.00000
34 1.5177 0.00000
35 1.6167 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2120 2.00000
2 -23.9899 2.00000
3 -23.6586 2.00000
4 -23.3327 2.00000
5 -14.0662 2.00000
6 -13.4141 2.00000
7 -12.6004 2.00000
8 -11.5703 2.00000
9 -10.5202 2.00000
10 -9.8074 2.00000
11 -9.4367 2.00000
12 -9.3356 2.00000
13 -8.9665 2.00000
14 -8.5905 2.00000
15 -8.4888 2.00000
16 -8.1827 2.00000
17 -7.8712 2.00000
18 -7.6115 2.00000
19 -7.0963 2.00000
20 -6.8786 2.00000
21 -6.7389 2.00000
22 -6.4937 2.00000
23 -6.3791 2.00013
24 -6.1431 2.02263
25 -5.9194 1.96312
26 0.0660 0.00000
27 0.1406 0.00000
28 0.5083 0.00000
29 0.6878 0.00000
30 0.8179 0.00000
31 1.0362 0.00000
32 1.1750 0.00000
33 1.3576 0.00000
34 1.5242 0.00000
35 1.6799 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -23.9898 2.00000
3 -23.6586 2.00000
4 -23.3327 2.00000
5 -14.0668 2.00000
6 -13.4144 2.00000
7 -12.5987 2.00000
8 -11.5700 2.00000
9 -10.5229 2.00000
10 -9.8076 2.00000
11 -9.4387 2.00000
12 -9.3318 2.00000
13 -8.9668 2.00000
14 -8.5911 2.00000
15 -8.4851 2.00000
16 -8.1809 2.00000
17 -7.8700 2.00000
18 -7.6131 2.00000
19 -7.0994 2.00000
20 -6.8799 2.00000
21 -6.7422 2.00000
22 -6.4885 2.00000
23 -6.3822 2.00012
24 -6.1373 2.02460
25 -5.9296 1.98968
26 0.0955 0.00000
27 0.2020 0.00000
28 0.5912 0.00000
29 0.6519 0.00000
30 0.8157 0.00000
31 0.9690 0.00000
32 1.2307 0.00000
33 1.3241 0.00000
34 1.4634 0.00000
35 1.6487 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2117 2.00000
2 -23.9894 2.00000
3 -23.6583 2.00000
4 -23.3322 2.00000
5 -14.0660 2.00000
6 -13.4139 2.00000
7 -12.6002 2.00000
8 -11.5698 2.00000
9 -10.5192 2.00000
10 -9.8069 2.00000
11 -9.4380 2.00000
12 -9.3354 2.00000
13 -8.9656 2.00000
14 -8.5899 2.00000
15 -8.4876 2.00000
16 -8.1818 2.00000
17 -7.8713 2.00000
18 -7.6107 2.00000
19 -7.0978 2.00000
20 -6.8788 2.00000
21 -6.7383 2.00000
22 -6.4938 2.00000
23 -6.3796 2.00013
24 -6.1363 2.02497
25 -5.9232 1.97349
26 0.1134 0.00000
27 0.1763 0.00000
28 0.5689 0.00000
29 0.6326 0.00000
30 0.9236 0.00000
31 1.1114 0.00000
32 1.1655 0.00000
33 1.3180 0.00000
34 1.4684 0.00000
35 1.6176 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.045 -0.018 0.006 0.056 0.022 -0.008
-16.754 20.557 0.057 0.023 -0.008 -0.072 -0.029 0.010
-0.045 0.057 -10.245 0.016 -0.040 12.654 -0.022 0.053
-0.018 0.023 0.016 -10.248 0.064 -0.022 12.658 -0.085
0.006 -0.008 -0.040 0.064 -10.332 0.053 -0.085 12.771
0.056 -0.072 12.654 -0.022 0.053 -15.549 0.030 -0.071
0.022 -0.029 -0.022 12.658 -0.085 0.030 -15.554 0.114
-0.008 0.010 0.053 -0.085 12.771 -0.071 0.114 -15.706
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.156 0.061 -0.022 0.063 0.025 -0.009
0.573 0.140 0.145 0.057 -0.021 0.029 0.011 -0.004
0.156 0.145 2.277 -0.032 0.079 0.285 -0.022 0.054
0.061 0.057 -0.032 2.294 -0.127 -0.022 0.291 -0.088
-0.022 -0.021 0.079 -0.127 2.448 0.054 -0.088 0.404
0.063 0.029 0.285 -0.022 0.054 0.040 -0.007 0.015
0.025 0.011 -0.022 0.291 -0.088 -0.007 0.043 -0.025
-0.009 -0.004 0.054 -0.088 0.404 0.015 -0.025 0.075
------------------------ 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 -29.33611 1023.37665 -105.24636 -37.91385 -83.16436 -591.48432
Hartree 728.03853 1426.15661 704.91320 -53.62198 -52.62486 -433.07536
E(xc) -204.28343 -203.41045 -204.43615 0.13675 -0.05177 -0.26756
Local -1281.93438 -2996.52800 -1195.14147 102.22664 134.01509 1015.03425
n-local 16.99516 16.52409 15.77887 0.28121 -0.30646 -0.28861
augment 7.43070 6.13891 8.23795 -0.72740 0.10768 0.30414
Kinetic 752.55515 717.24075 765.41597 -10.26866 2.08332 9.60225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0013218 -2.9683941 -2.9449312 0.1127181 0.0586453 -0.1752146
in kB -4.8086498 -4.7558937 -4.7183020 0.1805944 0.0939601 -0.2807249
external PRESSURE = -4.7609485 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
-----------------------------------------------------------------------------------------------
-.404E+02 0.183E+03 0.560E+02 0.430E+02 -.201E+03 -.633E+02 -.270E+01 0.182E+02 0.728E+01 -.175E-03 -.594E-04 0.401E-03
-.361E+02 -.411E+02 0.132E+03 0.246E+02 0.367E+02 -.143E+03 0.115E+02 0.447E+01 0.115E+02 0.717E-03 0.347E-03 0.308E-03
0.177E+02 0.559E+02 -.146E+03 -.515E+01 -.584E+02 0.158E+03 -.125E+02 0.253E+01 -.113E+02 -.483E-03 -.319E-03 -.623E-04
0.105E+03 -.141E+03 0.453E+02 -.130E+03 0.134E+03 -.717E+02 0.254E+02 0.677E+01 0.265E+02 -.425E-03 0.379E-03 0.175E-03
0.110E+03 0.138E+03 -.449E+01 -.113E+03 -.140E+03 0.434E+01 0.277E+01 0.217E+01 0.113E+00 -.749E-03 -.599E-03 0.218E-03
-.163E+03 0.612E+02 0.289E+02 0.167E+03 -.618E+02 -.286E+02 -.357E+01 0.623E+00 -.363E+00 0.108E-02 -.795E-03 0.335E-03
0.855E+02 -.416E+02 -.145E+03 -.871E+02 0.432E+02 0.148E+03 0.162E+01 -.148E+01 -.292E+01 -.332E-03 0.772E-03 -.758E-04
-.362E+02 -.144E+03 0.471E+02 0.362E+02 0.147E+03 -.474E+02 -.655E-01 -.351E+01 0.327E+00 0.159E-04 0.146E-02 0.382E-04
0.907E+01 0.432E+02 -.257E+02 -.908E+01 -.459E+02 0.275E+02 0.101E-01 0.265E+01 -.177E+01 -.692E-04 -.450E-04 -.346E-05
0.445E+02 0.148E+02 0.273E+02 -.470E+02 -.147E+02 -.293E+02 0.248E+01 -.105E+00 0.195E+01 -.142E-04 -.543E-04 0.895E-04
-.321E+02 0.262E+02 0.351E+02 0.335E+02 -.278E+02 -.375E+02 -.143E+01 0.157E+01 0.238E+01 0.657E-04 -.614E-04 0.145E-05
-.436E+02 0.590E+00 -.294E+02 0.455E+02 -.553E-01 0.318E+02 -.192E+01 -.549E+00 -.242E+01 0.678E-04 -.274E-04 0.220E-04
0.485E+02 0.440E+00 -.197E+02 -.516E+02 -.858E+00 0.201E+02 0.314E+01 0.381E+00 -.439E+00 0.363E-05 0.230E-04 0.922E-05
-.111E+02 -.166E+02 -.463E+02 0.125E+02 0.175E+02 0.489E+02 -.151E+01 -.890E+00 -.262E+01 -.350E-04 0.497E-04 0.142E-04
0.268E+02 -.271E+02 0.230E+02 -.297E+02 0.281E+02 -.237E+02 0.292E+01 -.103E+01 0.624E+00 0.557E-04 0.710E-04 0.277E-04
-.269E+02 -.232E+02 0.301E+02 0.290E+02 0.242E+02 -.323E+02 -.200E+01 -.101E+01 0.219E+01 -.317E-04 0.656E-04 0.213E-04
-.235E+02 -.286E+02 -.245E+02 0.244E+02 0.297E+02 0.272E+02 -.933E+00 -.106E+01 -.268E+01 -.310E-04 0.628E-04 -.268E-04
-.508E+02 -.837E+02 -.112E+02 0.565E+02 0.899E+02 0.117E+02 -.559E+01 -.623E+01 -.511E+00 -.301E-03 -.225E-03 -.823E-05
-----------------------------------------------------------------------------------------------
-.175E+02 -.235E+02 -.278E+02 -.284E-13 0.426E-13 0.107E-13 0.175E+02 0.235E+02 0.278E+02 -.639E-03 0.105E-02 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67462 2.41700 4.82499 -0.054513 -0.013853 -0.005652
5.36168 4.78415 3.73689 0.010618 0.025091 -0.039071
3.26835 3.70633 6.72836 0.004861 0.034662 0.042413
2.74637 6.28605 6.00070 -0.131902 -0.111603 0.076464
3.29263 2.41926 5.71427 0.046625 -0.028209 -0.033609
5.92013 3.35455 4.31021 0.011983 0.008497 0.005335
2.60221 5.13624 7.18668 -0.009872 0.169350 -0.059524
5.37948 6.43111 3.73107 -0.045515 -0.055581 -0.014132
3.28716 1.18015 6.53424 0.004345 -0.027937 0.004007
2.12028 2.47045 4.79760 -0.001351 0.001013 -0.021644
6.59116 2.62045 3.20348 -0.014644 0.017657 0.043768
6.83769 3.61852 5.45611 0.023347 -0.015335 -0.015495
1.14240 4.94687 7.39323 0.013963 -0.037954 0.010040
3.31706 5.56694 8.42062 -0.023494 0.006203 0.001978
4.00870 6.93072 3.43229 0.028809 0.002895 -0.022044
6.33006 6.90965 2.69088 0.048842 0.032357 -0.030583
5.81794 6.95475 5.06473 -0.018457 -0.006034 0.004906
3.40295 6.99199 6.08424 0.106356 -0.001219 0.052842
-----------------------------------------------------------------------------------
total drift: 0.013811 0.016488 0.004663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3983355163 eV
energy without entropy= -90.4163472179 energy(sigma->0) = -90.40433942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.233 2.978 0.005 4.215
3 1.235 2.978 0.005 4.218
4 1.244 2.948 0.010 4.202
5 0.671 0.958 0.308 1.938
6 0.671 0.957 0.309 1.937
7 0.673 0.960 0.299 1.932
8 0.687 0.978 0.204 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
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 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 162.834
User time (sec): 161.410
System time (sec): 1.424
Elapsed time (sec): 163.049
Maximum memory used (kb): 893192.
Average memory used (kb): N/A
Minor page faults: 190905
Major page faults: 0
Voluntary context switches: 4273