iterations/neb0_image03_iter294_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 10:13:31
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 0.458 0.260 0.481- 5 1.63 6 1.64
2 0.547 0.492 0.375- 8 1.64 6 1.64
3 0.306 0.365 0.680- 7 1.64 5 1.65
4 0.290 0.633 0.625- 18 0.98 7 1.65
5 0.326 0.241 0.574- 9 1.49 10 1.50 1 1.63 3 1.65
6 0.591 0.344 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.251 0.512 0.729- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.564 0.655 0.375- 16 1.49 17 1.49 15 1.50 2 1.64
9 0.341 0.115 0.652- 5 1.49
10 0.208 0.234 0.481- 5 1.50
11 0.654 0.267 0.322- 6 1.48
12 0.685 0.360 0.547- 6 1.49
13 0.104 0.500 0.750- 7 1.49
14 0.322 0.549 0.855- 7 1.49
15 0.427 0.716 0.373- 8 1.50
16 0.637 0.697 0.252- 8 1.49
17 0.637 0.700 0.498- 8 1.49
18 0.262 0.632 0.532- 4 0.98
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)
0.458171400 0.260169060 0.480538260
0.546518340 0.491566840 0.375102010
0.306215940 0.365335600 0.679576680
0.289770590 0.632945060 0.624964580
0.325638080 0.240668120 0.573818800
0.590901110 0.343885170 0.431690400
0.251304520 0.511788890 0.729498500
0.564076290 0.654786050 0.374985060
0.341144990 0.115110670 0.652496650
0.208362690 0.234385440 0.481141360
0.654275510 0.267479760 0.321582780
0.684639510 0.360175880 0.546644350
0.103777130 0.500027590 0.749963130
0.321795080 0.549393080 0.854918150
0.427435070 0.716291490 0.372885060
0.637357810 0.697361300 0.252216160
0.636890310 0.699531600 0.497501880
0.261811680 0.631616370 0.531533780
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)
0.45817140 0.26016906 0.48053826
0.54651834 0.49156684 0.37510201
0.30621594 0.36533560 0.67957668
0.28977059 0.63294506 0.62496458
0.32563808 0.24066812 0.57381880
0.59090111 0.34388517 0.43169040
0.25130452 0.51178889 0.72949850
0.56407629 0.65478605 0.37498506
0.34114499 0.11511067 0.65249665
0.20836269 0.23438544 0.48114136
0.65427551 0.26747976 0.32158278
0.68463951 0.36017588 0.54664435
0.10377713 0.50002759 0.74996313
0.32179508 0.54939308 0.85491815
0.42743507 0.71629149 0.37288506
0.63735781 0.69736130 0.25221616
0.63689031 0.69953160 0.49750188
0.26181168 0.63161637 0.53153378
position of ions in cartesian coordinates (Angst):
4.58171400 2.60169060 4.80538260
5.46518340 4.91566840 3.75102010
3.06215940 3.65335600 6.79576680
2.89770590 6.32945060 6.24964580
3.25638080 2.40668120 5.73818800
5.90901110 3.43885170 4.31690400
2.51304520 5.11788890 7.29498500
5.64076290 6.54786050 3.74985060
3.41144990 1.15110670 6.52496650
2.08362690 2.34385440 4.81141360
6.54275510 2.67479760 3.21582780
6.84639510 3.60175880 5.46644350
1.03777130 5.00027590 7.49963130
3.21795080 5.49393080 8.54918150
4.27435070 7.16291490 3.72885060
6.37357810 6.97361300 2.52216160
6.36890310 6.99531600 4.97501880
2.61811680 6.31616370 5.31533780
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 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 : 632
total energy-change (2. order) : 0.3632061E+03 (-0.1432264E+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 = 843.79095928
-Hartree energ DENC = -2638.48948157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78463945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00129216
eigenvalues EBANDS = -274.60612635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.20610095 eV
energy without entropy = 363.20480879 energy(sigma->0) = 363.20567023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3626957E+03 (-0.3510718E+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 = 843.79095928
-Hartree energ DENC = -2638.48948157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78463945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144953
eigenvalues EBANDS = -637.30197462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.51041005 eV
energy without entropy = 0.50896052 energy(sigma->0) = 0.50992687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9648074E+02 (-0.9616976E+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 = 843.79095928
-Hartree energ DENC = -2638.48948157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78463945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02113972
eigenvalues EBANDS = -733.80240403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97032917 eV
energy without entropy = -95.99146889 energy(sigma->0) = -95.97737574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4312061E+01 (-0.4303509E+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 = 843.79095928
-Hartree energ DENC = -2638.48948157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78463945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02704054
eigenvalues EBANDS = -738.12036541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28238973 eV
energy without entropy = -100.30943026 energy(sigma->0) = -100.29140324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8411502E-01 (-0.8409286E-01)
number of electron 50.0000016 magnetization
augmentation part 2.6806553 magnetization
Broyden mixing:
rms(total) = 0.22263E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.27380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2638.48948157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78463945
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02673049
eigenvalues EBANDS = -738.20417038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36650474 eV
energy without entropy = -100.39323524 energy(sigma->0) = -100.37541491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8671833E+01 (-0.3145612E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1168603 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2741.97938886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56371792
PAW double counting = 3108.46510462 -3046.89119875
entropy T*S EENTRO = 0.02612377
eigenvalues EBANDS = -631.30514133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69467216 eV
energy without entropy = -91.72079592 energy(sigma->0) = -91.70338008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8320993E+00 (-0.1779724E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0307665 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00
rms(prec ) = 0.59121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1311 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2768.00176817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64797192
PAW double counting = 4730.47263506 -4669.01333458
entropy T*S EENTRO = 0.02599499
eigenvalues EBANDS = -606.42018253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86257285 eV
energy without entropy = -90.88856783 energy(sigma->0) = -90.87123784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3879245E+00 (-0.5530752E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0515327 magnetization
Broyden mixing:
rms(total) = 0.17054E+00 rms(broyden)= 0.17053E+00
rms(prec ) = 0.23198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2022 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2783.24985032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90680383
PAW double counting = 5446.23155705 -5384.77889541
entropy T*S EENTRO = 0.02522396
eigenvalues EBANDS = -592.03559789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47464830 eV
energy without entropy = -90.49987226 energy(sigma->0) = -90.48305628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8849966E-01 (-0.1407099E-01)
number of electron 50.0000016 magnetization
augmentation part 2.0558462 magnetization
Broyden mixing:
rms(total) = 0.44992E-01 rms(broyden)= 0.44969E-01
rms(prec ) = 0.88374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.3136 1.1246 1.1246 1.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2799.17641391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93490371
PAW double counting = 5756.71521973 -5695.31641363
entropy T*S EENTRO = 0.02532063
eigenvalues EBANDS = -576.99487564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38614863 eV
energy without entropy = -90.41146927 energy(sigma->0) = -90.39458884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6263199E-02 (-0.4209220E-02)
number of electron 50.0000016 magnetization
augmentation part 2.0455566 magnetization
Broyden mixing:
rms(total) = 0.32594E-01 rms(broyden)= 0.32576E-01
rms(prec ) = 0.58492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.1025 2.1025 0.8844 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2806.86797637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26278781
PAW double counting = 5785.04775498 -5723.66253831
entropy T*S EENTRO = 0.02554518
eigenvalues EBANDS = -569.61156919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37988543 eV
energy without entropy = -90.40543061 energy(sigma->0) = -90.38840049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3065936E-02 (-0.5103258E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0472063 magnetization
Broyden mixing:
rms(total) = 0.14118E-01 rms(broyden)= 0.14112E-01
rms(prec ) = 0.36867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
2.5971 2.1744 1.0158 1.0158 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2808.26351712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24932829
PAW double counting = 5747.60788181 -5686.19529133
entropy T*S EENTRO = 0.02546073
eigenvalues EBANDS = -568.23292422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38295137 eV
energy without entropy = -90.40841210 energy(sigma->0) = -90.39143828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3533123E-02 (-0.5524651E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0499191 magnetization
Broyden mixing:
rms(total) = 0.10904E-01 rms(broyden)= 0.10898E-01
rms(prec ) = 0.23640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.6702 2.6702 1.1477 1.1477 0.9874 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2811.17694187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33149591
PAW double counting = 5741.11100383 -5679.68431445
entropy T*S EENTRO = 0.02543001
eigenvalues EBANDS = -565.41926841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38648449 eV
energy without entropy = -90.41191450 energy(sigma->0) = -90.39496116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4358017E-02 (-0.9939704E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0499942 magnetization
Broyden mixing:
rms(total) = 0.72700E-02 rms(broyden)= 0.72690E-02
rms(prec ) = 0.14361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
3.8029 2.3644 2.3644 0.9525 1.0796 1.0796 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2812.58614886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33406857
PAW double counting = 5721.55602233 -5660.12154583
entropy T*S EENTRO = 0.02544541
eigenvalues EBANDS = -564.02479462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39084251 eV
energy without entropy = -90.41628792 energy(sigma->0) = -90.39932431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3624702E-02 (-0.1400154E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0480843 magnetization
Broyden mixing:
rms(total) = 0.48577E-02 rms(broyden)= 0.48552E-02
rms(prec ) = 0.80581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
4.7132 2.6353 2.2601 1.2234 1.1026 1.1026 0.9338 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.14568482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37684725
PAW double counting = 5734.54922864 -5673.11696763
entropy T*S EENTRO = 0.02544130
eigenvalues EBANDS = -562.50944242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39446721 eV
energy without entropy = -90.41990851 energy(sigma->0) = -90.40294764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2229426E-02 (-0.3473575E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0486210 magnetization
Broyden mixing:
rms(total) = 0.18961E-02 rms(broyden)= 0.18953E-02
rms(prec ) = 0.38575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8791
5.6928 2.7488 2.4197 1.7942 1.0342 1.0342 1.0812 1.0812 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.22308225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36184786
PAW double counting = 5727.20740444 -5665.77385953
entropy T*S EENTRO = 0.02542019
eigenvalues EBANDS = -562.42053782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39669664 eV
energy without entropy = -90.42211683 energy(sigma->0) = -90.40517004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1319381E-02 (-0.2923251E-04)
number of electron 50.0000016 magnetization
augmentation part 2.0493943 magnetization
Broyden mixing:
rms(total) = 0.30301E-02 rms(broyden)= 0.30286E-02
rms(prec ) = 0.40978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
5.9790 2.8287 2.3854 1.8091 0.9263 1.0428 1.0428 0.9926 0.9926 1.0400
1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.26160087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35714975
PAW double counting = 5727.59021378 -5666.15569742
entropy T*S EENTRO = 0.02541108
eigenvalues EBANDS = -562.37960282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39801602 eV
energy without entropy = -90.42342710 energy(sigma->0) = -90.40648638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3239336E-03 (-0.7748481E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0489291 magnetization
Broyden mixing:
rms(total) = 0.11878E-02 rms(broyden)= 0.11870E-02
rms(prec ) = 0.18806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
6.0826 2.8375 2.2031 2.2031 1.0728 1.0728 1.1842 1.1842 0.8939 1.0344
1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.30331568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35894745
PAW double counting = 5729.89889090 -5668.46516726
entropy T*S EENTRO = 0.02541953
eigenvalues EBANDS = -562.33922536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39833995 eV
energy without entropy = -90.42375948 energy(sigma->0) = -90.40681313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4438764E-03 (-0.8804491E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0490105 magnetization
Broyden mixing:
rms(total) = 0.11076E-02 rms(broyden)= 0.11066E-02
rms(prec ) = 0.14885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
6.9110 3.6167 2.5246 2.2435 1.5135 1.0708 1.0708 0.9224 0.9224 1.0111
1.0111 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.25540051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35539735
PAW double counting = 5730.43576367 -5669.00139708
entropy T*S EENTRO = 0.02541207
eigenvalues EBANDS = -562.38466980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39878383 eV
energy without entropy = -90.42419590 energy(sigma->0) = -90.40725452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.9415500E-04 (-0.1024113E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0488773 magnetization
Broyden mixing:
rms(total) = 0.78984E-03 rms(broyden)= 0.78975E-03
rms(prec ) = 0.10293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9393
7.1168 3.9120 2.6001 2.4259 1.7412 1.0972 1.0972 1.0320 1.0320 1.0836
1.0836 0.9378 0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.28867659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35704932
PAW double counting = 5731.14975352 -5669.71596049
entropy T*S EENTRO = 0.02541249
eigenvalues EBANDS = -562.35256671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39887798 eV
energy without entropy = -90.42429047 energy(sigma->0) = -90.40734881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.7926292E-04 (-0.1692198E-05)
number of electron 50.0000016 magnetization
augmentation part 2.0487831 magnetization
Broyden mixing:
rms(total) = 0.29759E-03 rms(broyden)= 0.29675E-03
rms(prec ) = 0.40821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
7.3076 4.3601 2.6468 2.2609 2.2609 1.0754 1.0754 1.3841 1.0144 1.0144
0.8819 0.9727 0.9727 1.0414 1.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.28612921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35706210
PAW double counting = 5730.48261018 -5669.04882586
entropy T*S EENTRO = 0.02541347
eigenvalues EBANDS = -562.35519840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39895725 eV
energy without entropy = -90.42437072 energy(sigma->0) = -90.40742840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.2986150E-04 (-0.5527033E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0488597 magnetization
Broyden mixing:
rms(total) = 0.29497E-03 rms(broyden)= 0.29483E-03
rms(prec ) = 0.37798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.6184 4.7223 2.6862 2.6862 2.0816 1.6078 1.0644 1.0644 1.0116 1.0116
0.9091 0.9091 1.0121 1.0121 0.9906 0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.27722551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35680313
PAW double counting = 5730.15209475 -5668.71823155
entropy T*S EENTRO = 0.02541178
eigenvalues EBANDS = -562.36395019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39898711 eV
energy without entropy = -90.42439889 energy(sigma->0) = -90.40745770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1167299E-04 (-0.1579078E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0488867 magnetization
Broyden mixing:
rms(total) = 0.20953E-03 rms(broyden)= 0.20950E-03
rms(prec ) = 0.26780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.7220 4.8215 2.9179 2.4357 1.8952 1.8952 1.1121 1.1121 1.0223 1.0223
1.1092 1.1092 1.1236 1.1236 0.9023 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.27214613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35650090
PAW double counting = 5729.88656491 -5668.45268525
entropy T*S EENTRO = 0.02541219
eigenvalues EBANDS = -562.36875588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39899878 eV
energy without entropy = -90.42441097 energy(sigma->0) = -90.40746951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3892341E-05 (-0.1427841E-06)
number of electron 50.0000016 magnetization
augmentation part 2.0488867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.79095928
-Hartree energ DENC = -2814.27776590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35677312
PAW double counting = 5730.05571856 -5668.62192334
entropy T*S EENTRO = 0.02541351
eigenvalues EBANDS = -562.36332910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39900267 eV
energy without entropy = -90.42441618 energy(sigma->0) = -90.40747384
--------------------------------------------------------------------------------------------------------
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 -79.7165 2 -79.6564 3 -79.6700 4 -79.6242 5 -93.1644
6 -93.1177 7 -92.9417 8 -92.7387 9 -39.6953 10 -39.6838
11 -39.6172 12 -39.5963 13 -39.4727 14 -39.5371 15 -39.6881
16 -39.6683 17 -39.6500 18 -43.9041
E-fermi : -5.7698 XC(G=0): -2.6729 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9903 2.00000
3 -23.6388 2.00000
4 -23.3401 2.00000
5 -14.1559 2.00000
6 -13.4342 2.00000
7 -12.6309 2.00000
8 -11.6617 2.00000
9 -10.4757 2.00000
10 -9.7436 2.00000
11 -9.4604 2.00000
12 -9.1059 2.00000
13 -8.9737 2.00000
14 -8.7101 2.00000
15 -8.3632 2.00000
16 -8.1217 2.00000
17 -7.9140 2.00000
18 -7.6911 2.00000
19 -7.2279 2.00000
20 -6.8557 2.00000
21 -6.7195 2.00000
22 -6.4340 2.00003
23 -6.3686 2.00019
24 -6.0447 2.06531
25 -5.9115 1.92571
26 -0.1168 0.00000
27 0.1618 0.00000
28 0.5704 0.00000
29 0.6471 0.00000
30 0.7253 0.00000
31 1.0855 0.00000
32 1.4871 0.00000
33 1.5824 0.00000
34 1.6266 0.00000
35 1.6788 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9906 2.00000
3 -23.6394 2.00000
4 -23.3405 2.00000
5 -14.1562 2.00000
6 -13.4345 2.00000
7 -12.6313 2.00000
8 -11.6622 2.00000
9 -10.4748 2.00000
10 -9.7440 2.00000
11 -9.4630 2.00000
12 -9.1052 2.00000
13 -8.9735 2.00000
14 -8.7109 2.00000
15 -8.3638 2.00000
16 -8.1219 2.00000
17 -7.9150 2.00000
18 -7.6914 2.00000
19 -7.2289 2.00000
20 -6.8569 2.00000
21 -6.7209 2.00000
22 -6.4357 2.00003
23 -6.3709 2.00018
24 -6.0371 2.06761
25 -5.9195 1.95136
26 0.0101 0.00000
27 0.2712 0.00000
28 0.5220 0.00000
29 0.6246 0.00000
30 0.7629 0.00000
31 0.9207 0.00000
32 1.1752 0.00000
33 1.4980 0.00000
34 1.6420 0.00000
35 1.7852 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9907 2.00000
3 -23.6394 2.00000
4 -23.3405 2.00000
5 -14.1560 2.00000
6 -13.4345 2.00000
7 -12.6319 2.00000
8 -11.6619 2.00000
9 -10.4734 2.00000
10 -9.7468 2.00000
11 -9.4627 2.00000
12 -9.1061 2.00000
13 -8.9717 2.00000
14 -8.7077 2.00000
15 -8.3642 2.00000
16 -8.1278 2.00000
17 -7.9163 2.00000
18 -7.6931 2.00000
19 -7.2292 2.00000
20 -6.8529 2.00000
21 -6.7199 2.00000
22 -6.4346 2.00003
23 -6.3680 2.00020
24 -6.0449 2.06527
25 -5.9085 1.91533
26 -0.0962 0.00000
27 0.2636 0.00000
28 0.5190 0.00000
29 0.6139 0.00000
30 0.8798 0.00000
31 1.0072 0.00000
32 1.1508 0.00000
33 1.5586 0.00000
34 1.5837 0.00000
35 1.7605 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9908 2.00000
3 -23.6393 2.00000
4 -23.3405 2.00000
5 -14.1562 2.00000
6 -13.4344 2.00000
7 -12.6314 2.00000
8 -11.6622 2.00000
9 -10.4759 2.00000
10 -9.7440 2.00000
11 -9.4610 2.00000
12 -9.1076 2.00000
13 -8.9732 2.00000
14 -8.7106 2.00000
15 -8.3619 2.00000
16 -8.1234 2.00000
17 -7.9143 2.00000
18 -7.6928 2.00000
19 -7.2293 2.00000
20 -6.8551 2.00000
21 -6.7206 2.00000
22 -6.4347 2.00003
23 -6.3697 2.00019
24 -6.0455 2.06505
25 -5.9123 1.92838
26 -0.1044 0.00000
27 0.2110 0.00000
28 0.5189 0.00000
29 0.6287 0.00000
30 0.8729 0.00000
31 1.1328 0.00000
32 1.3042 0.00000
33 1.4185 0.00000
34 1.5790 0.00000
35 1.6935 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9907 2.00000
3 -23.6394 2.00000
4 -23.3404 2.00000
5 -14.1559 2.00000
6 -13.4344 2.00000
7 -12.6319 2.00000
8 -11.6621 2.00000
9 -10.4720 2.00000
10 -9.7468 2.00000
11 -9.4649 2.00000
12 -9.1050 2.00000
13 -8.9709 2.00000
14 -8.7081 2.00000
15 -8.3643 2.00000
16 -8.1276 2.00000
17 -7.9165 2.00000
18 -7.6927 2.00000
19 -7.2293 2.00000
20 -6.8533 2.00000
21 -6.7204 2.00000
22 -6.4355 2.00003
23 -6.3698 2.00019
24 -6.0365 2.06779
25 -5.9157 1.93957
26 0.0319 0.00000
27 0.3337 0.00000
28 0.4925 0.00000
29 0.6816 0.00000
30 0.7903 0.00000
31 1.0472 0.00000
32 1.1603 0.00000
33 1.2464 0.00000
34 1.4330 0.00000
35 1.6457 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9907 2.00000
3 -23.6393 2.00000
4 -23.3404 2.00000
5 -14.1560 2.00000
6 -13.4343 2.00000
7 -12.6321 2.00000
8 -11.6619 2.00000
9 -10.4731 2.00000
10 -9.7468 2.00000
11 -9.4628 2.00000
12 -9.1073 2.00000
13 -8.9706 2.00000
14 -8.7077 2.00000
15 -8.3625 2.00000
16 -8.1290 2.00000
17 -7.9160 2.00000
18 -7.6945 2.00000
19 -7.2296 2.00000
20 -6.8518 2.00000
21 -6.7198 2.00000
22 -6.4345 2.00003
23 -6.3685 2.00019
24 -6.0449 2.06525
25 -5.9087 1.91589
26 -0.1014 0.00000
27 0.2710 0.00000
28 0.6286 0.00000
29 0.6512 0.00000
30 0.8751 0.00000
31 0.9531 0.00000
32 1.2712 0.00000
33 1.4502 0.00000
34 1.4852 0.00000
35 1.6616 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9906 2.00000
3 -23.6394 2.00000
4 -23.3406 2.00000
5 -14.1563 2.00000
6 -13.4344 2.00000
7 -12.6314 2.00000
8 -11.6621 2.00000
9 -10.4746 2.00000
10 -9.7440 2.00000
11 -9.4630 2.00000
12 -9.1063 2.00000
13 -8.9725 2.00000
14 -8.7112 2.00000
15 -8.3621 2.00000
16 -8.1233 2.00000
17 -7.9147 2.00000
18 -7.6923 2.00000
19 -7.2296 2.00000
20 -6.8557 2.00000
21 -6.7210 2.00000
22 -6.4354 2.00003
23 -6.3713 2.00018
24 -6.0368 2.06769
25 -5.9195 1.95151
26 -0.0013 0.00000
27 0.2720 0.00000
28 0.6137 0.00000
29 0.6590 0.00000
30 0.7966 0.00000
31 1.0667 0.00000
32 1.2039 0.00000
33 1.2890 0.00000
34 1.4729 0.00000
35 1.6985 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9903 2.00000
3 -23.6389 2.00000
4 -23.3401 2.00000
5 -14.1559 2.00000
6 -13.4341 2.00000
7 -12.6318 2.00000
8 -11.6616 2.00000
9 -10.4716 2.00000
10 -9.7464 2.00000
11 -9.4646 2.00000
12 -9.1057 2.00000
13 -8.9696 2.00000
14 -8.7079 2.00000
15 -8.3622 2.00000
16 -8.1284 2.00000
17 -7.9158 2.00000
18 -7.6933 2.00000
19 -7.2291 2.00000
20 -6.8519 2.00000
21 -6.7196 2.00000
22 -6.4349 2.00003
23 -6.3698 2.00019
24 -6.0356 2.06802
25 -5.9154 1.93853
26 0.0174 0.00000
27 0.3095 0.00000
28 0.5393 0.00000
29 0.7622 0.00000
30 0.8748 0.00000
31 1.1037 0.00000
32 1.1680 0.00000
33 1.2984 0.00000
34 1.4189 0.00000
35 1.6445 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
13.686 -16.769 -0.031 -0.023 0.001 0.039 0.029 -0.002
-16.769 20.577 0.039 0.029 -0.001 -0.050 -0.037 0.002
-0.031 0.039 -10.252 0.020 -0.046 12.664 -0.027 0.061
-0.023 0.029 0.020 -10.262 0.065 -0.027 12.677 -0.087
0.001 -0.001 -0.046 0.065 -10.345 0.061 -0.087 12.789
0.039 -0.050 12.664 -0.027 0.061 -15.563 0.037 -0.082
0.029 -0.037 -0.027 12.677 -0.087 0.037 -15.580 0.117
-0.002 0.002 0.061 -0.087 12.789 -0.082 0.117 -15.731
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.106 0.078 -0.008 0.043 0.032 -0.003
0.580 0.140 0.100 0.073 -0.003 0.019 0.014 -0.001
0.106 0.100 2.270 -0.039 0.094 0.279 -0.027 0.064
0.078 0.073 -0.039 2.305 -0.132 -0.027 0.296 -0.090
-0.008 -0.003 0.094 -0.132 2.462 0.064 -0.090 0.407
0.043 0.019 0.279 -0.027 0.064 0.039 -0.008 0.018
0.032 0.014 -0.027 0.296 -0.090 -0.008 0.044 -0.025
-0.003 -0.001 0.064 -0.090 0.407 0.018 -0.025 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 -34.71669 924.44566 -45.94015 16.35666 -80.50003 -595.28993
Hartree 741.01280 1371.83481 701.42930 -1.80890 -43.08304 -439.73973
E(xc) -204.35360 -203.53047 -204.10088 0.05660 -0.06470 -0.23974
Local -1298.45329 -2855.78259 -1229.24641 -12.11228 120.07314 1028.53302
n-local 15.88696 15.57593 16.94485 0.19324 -0.55756 -0.00388
augment 8.14692 7.05065 6.81341 -0.12964 0.18653 0.04688
Kinetic 761.60808 729.85295 742.94413 -2.45475 3.77820 6.42541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3357640 -3.0200068 -3.6226928 0.1009319 -0.1674507 -0.2679675
in kB -5.3444854 -4.8385864 -5.8041963 0.1617107 -0.2682857 -0.4293315
external PRESSURE = -5.3290894 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
-----------------------------------------------------------------------------------------------
-.290E+02 0.157E+03 0.655E+02 0.295E+02 -.170E+03 -.749E+02 -.253E+00 0.127E+02 0.925E+01 -.667E-04 -.443E-03 -.138E-03
-.331E+02 -.435E+02 0.122E+03 0.209E+02 0.397E+02 -.134E+03 0.122E+02 0.346E+01 0.113E+02 -.125E-03 -.719E-04 -.160E-03
0.407E+02 0.683E+02 -.136E+03 -.337E+02 -.727E+02 0.147E+03 -.693E+01 0.411E+01 -.113E+02 -.252E-03 -.265E-03 -.753E-04
0.252E+02 -.185E+03 -.192E+02 -.524E+01 0.210E+03 0.372E+02 -.199E+02 -.250E+02 -.183E+02 -.377E-03 -.126E-03 -.209E-03
0.965E+02 0.143E+03 -.513E+01 -.986E+02 -.146E+03 0.457E+01 0.193E+01 0.292E+01 0.726E+00 0.103E-03 -.206E-03 -.233E-03
-.155E+03 0.676E+02 0.254E+02 0.159E+03 -.687E+02 -.252E+02 -.426E+01 0.114E+01 -.146E+00 -.278E-03 -.649E-04 -.960E-04
0.900E+02 -.388E+02 -.141E+03 -.918E+02 0.403E+02 0.143E+03 0.163E+01 -.155E+01 -.208E+01 -.206E-03 -.250E-03 0.189E-03
-.449E+02 -.144E+03 0.396E+02 0.455E+02 0.147E+03 -.394E+02 -.693E+00 -.292E+01 -.149E+00 -.110E-03 -.185E-03 -.643E-04
0.345E+01 0.438E+02 -.244E+02 -.312E+01 -.464E+02 0.261E+02 -.335E+00 0.269E+01 -.168E+01 -.353E-04 -.255E-04 -.352E-04
0.429E+02 0.173E+02 0.272E+02 -.454E+02 -.174E+02 -.290E+02 0.242E+01 0.143E+00 0.194E+01 0.661E-05 -.368E-04 -.306E-06
-.306E+02 0.276E+02 0.349E+02 0.320E+02 -.293E+02 -.373E+02 -.138E+01 0.166E+01 0.239E+01 -.722E-05 -.469E-04 0.106E-04
-.423E+02 0.380E+01 -.295E+02 0.442E+02 -.344E+01 0.319E+02 -.197E+01 -.329E+00 -.242E+01 0.103E-04 -.366E-04 -.209E-04
0.476E+02 -.187E+01 -.186E+02 -.506E+02 0.165E+01 0.190E+02 0.307E+01 0.241E+00 -.447E+00 -.477E-05 -.267E-04 0.517E-05
-.108E+02 -.145E+02 -.468E+02 0.123E+02 0.152E+02 0.494E+02 -.152E+01 -.824E+00 -.269E+01 -.295E-04 -.631E-05 0.261E-04
0.237E+02 -.304E+02 0.150E+02 -.264E+02 0.316E+02 -.151E+02 0.274E+01 -.128E+01 0.463E-01 -.181E-04 0.430E-04 -.144E-04
-.222E+02 -.216E+02 0.334E+02 0.238E+02 0.225E+02 -.359E+02 -.151E+01 -.891E+00 0.257E+01 -.155E-04 0.270E-04 0.216E-05
-.272E+02 -.256E+02 -.238E+02 0.287E+02 0.266E+02 0.263E+02 -.149E+01 -.933E+00 -.256E+01 -.158E-04 0.290E-04 -.224E-04
0.386E+02 -.198E+02 0.864E+02 -.408E+02 0.199E+02 -.940E+02 0.219E+01 -.125E+00 0.784E+01 -.980E-04 0.196E-05 -.270E-03
-----------------------------------------------------------------------------------------------
0.141E+02 0.477E+01 0.568E+01 -.213E-13 -.213E-13 -.426E-13 -.140E+02 -.478E+01 -.569E+01 -.152E-02 -.169E-02 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58171 2.60169 4.80538 0.255819 0.081792 -0.109186
5.46518 4.91567 3.75102 0.026656 -0.320288 0.009067
3.06216 3.65336 6.79577 0.091880 -0.294923 -0.184283
2.89771 6.32945 6.24965 0.033362 0.134732 -0.356690
3.25638 2.40668 5.73819 -0.180865 0.148895 0.158368
5.90901 3.43885 4.31690 -0.067171 0.070612 0.058678
2.51305 5.11789 7.29498 -0.093914 -0.018614 0.162690
5.64076 6.54786 3.74985 -0.129470 0.203846 0.070153
3.41145 1.15111 6.52497 -0.010867 0.064688 -0.022357
2.08363 2.34385 4.81141 0.014822 0.000312 0.096793
6.54276 2.67480 3.21583 -0.033239 -0.031252 -0.046436
6.84640 3.60176 5.46644 -0.041707 0.030486 0.003658
1.03777 5.00028 7.49963 0.034130 0.017253 -0.052852
3.21795 5.49393 8.54918 -0.034188 -0.053035 -0.038773
4.27435 7.16291 3.72885 0.086161 -0.019724 -0.017767
6.37358 6.97361 2.52216 0.027868 -0.004811 0.016390
6.36890 6.99532 4.97502 0.012332 0.015784 -0.047452
2.61812 6.31616 5.31534 0.008391 -0.025753 0.300000
-----------------------------------------------------------------------------------
total drift: 0.012236 -0.004583 -0.005266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3990026734 eV
energy without entropy= -90.4244161812 energy(sigma->0) = -90.40747384
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.220
2 1.232 2.979 0.005 4.216
3 1.233 2.977 0.004 4.215
4 1.244 2.948 0.010 4.202
5 0.669 0.953 0.309 1.931
6 0.669 0.955 0.307 1.930
7 0.674 0.961 0.305 1.940
8 0.687 0.977 0.206 1.870
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
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 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 155.784
User time (sec): 154.987
System time (sec): 0.796
Elapsed time (sec): 155.864
Maximum memory used (kb): 892288.
Average memory used (kb): N/A
Minor page faults: 163626
Major page faults: 0
Voluntary context switches: 2416