./iterations/neb0_image03_iter220_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 06:45:53
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 0.457 0.266 0.491- 5 1.64 6 1.64
2 0.533 0.494 0.370- 6 1.64 8 1.65
3 0.305 0.351 0.699- 7 1.64 5 1.65
4 0.317 0.615 0.628- 18 0.96 7 1.66
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.351 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.258 0.504 0.736- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.562 0.656 0.362- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.109 0.511 0.736- 7 1.49
14 0.317 0.537 0.868- 7 1.48
15 0.435 0.724 0.327- 8 1.48
16 0.664 0.683 0.256- 8 1.49
17 0.614 0.708 0.492- 8 1.49
18 0.260 0.642 0.556- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457195120 0.265642480 0.490880810
0.532778330 0.494270550 0.369664240
0.305398850 0.351450870 0.699405760
0.316938440 0.615225490 0.628399580
0.324172380 0.237805910 0.581789460
0.583091280 0.350824310 0.430111690
0.257980520 0.504197500 0.736354910
0.562487100 0.656371470 0.362468660
0.340136450 0.106202000 0.649055970
0.206459340 0.239872430 0.490409810
0.641602040 0.269834420 0.320517930
0.683028940 0.375744870 0.537735120
0.109241380 0.510939660 0.735512390
0.317444050 0.536673510 0.867956830
0.435345820 0.724047220 0.327105000
0.663565800 0.683392410 0.255960700
0.613517970 0.708143740 0.492216620
0.259702380 0.641879240 0.555512230
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)
0.45719512 0.26564248 0.49088081
0.53277833 0.49427055 0.36966424
0.30539885 0.35145087 0.69940576
0.31693844 0.61522549 0.62839958
0.32417238 0.23780591 0.58178946
0.58309128 0.35082431 0.43011169
0.25798052 0.50419750 0.73635491
0.56248710 0.65637147 0.36246866
0.34013645 0.10620200 0.64905597
0.20645934 0.23987243 0.49040981
0.64160204 0.26983442 0.32051793
0.68302894 0.37574487 0.53773512
0.10924138 0.51093966 0.73551239
0.31744405 0.53667351 0.86795683
0.43534582 0.72404722 0.32710500
0.66356580 0.68339241 0.25596070
0.61351797 0.70814374 0.49221662
0.25970238 0.64187924 0.55551223
position of ions in cartesian coordinates (Angst):
4.57195120 2.65642480 4.90880810
5.32778330 4.94270550 3.69664240
3.05398850 3.51450870 6.99405760
3.16938440 6.15225490 6.28399580
3.24172380 2.37805910 5.81789460
5.83091280 3.50824310 4.30111690
2.57980520 5.04197500 7.36354910
5.62487100 6.56371470 3.62468660
3.40136450 1.06202000 6.49055970
2.06459340 2.39872430 4.90409810
6.41602040 2.69834420 3.20517930
6.83028940 3.75744870 5.37735120
1.09241380 5.10939660 7.35512390
3.17444050 5.36673510 8.67956830
4.35345820 7.24047220 3.27105000
6.63565800 6.83392410 2.55960700
6.13517970 7.08143740 4.92216620
2.59702380 6.41879240 5.55512230
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 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) : 0.3641381E+03 (-0.1432909E+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 = 860.09401324
-Hartree energ DENC = -2653.82918423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83540226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00634490
eigenvalues EBANDS = -274.69327925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.13811490 eV
energy without entropy = 364.13177001 energy(sigma->0) = 364.13599994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3642601E+03 (-0.3544901E+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 = 860.09401324
-Hartree energ DENC = -2653.82918423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83540226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00161282
eigenvalues EBANDS = -638.94863949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.12197741 eV
energy without entropy = -0.12359023 energy(sigma->0) = -0.12251502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9591238E+02 (-0.9560308E+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 = 860.09401324
-Hartree energ DENC = -2653.82918423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83540226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02269277
eigenvalues EBANDS = -734.88209561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03435358 eV
energy without entropy = -96.05704635 energy(sigma->0) = -96.04191784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4299375E+01 (-0.4288288E+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 = 860.09401324
-Hartree energ DENC = -2653.82918423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83540226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02649440
eigenvalues EBANDS = -739.18527183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33372817 eV
energy without entropy = -100.36022257 energy(sigma->0) = -100.34255964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8426001E-01 (-0.8422521E-01)
number of electron 49.9999951 magnetization
augmentation part 2.6749421 magnetization
Broyden mixing:
rms(total) = 0.22286E+01 rms(broyden)= 0.22276E+01
rms(prec ) = 0.27410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2653.82918423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83540226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620556
eigenvalues EBANDS = -739.26924300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41798818 eV
energy without entropy = -100.44419374 energy(sigma->0) = -100.42672337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8677569E+01 (-0.3110105E+01)
number of electron 49.9999958 magnetization
augmentation part 2.1131496 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2757.53238371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61553503
PAW double counting = 3112.19549885 -3050.61881973
entropy T*S EENTRO = 0.02690102
eigenvalues EBANDS = -632.15631476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74041887 eV
energy without entropy = -91.76731988 energy(sigma->0) = -91.74938587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8515912E+00 (-0.1810904E+00)
number of electron 49.9999959 magnetization
augmentation part 2.0260477 magnetization
Broyden mixing:
rms(total) = 0.48462E+00 rms(broyden)= 0.48455E+00
rms(prec ) = 0.59322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1343 1.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2784.35489551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73705658
PAW double counting = 4751.86112377 -4690.40045916
entropy T*S EENTRO = 0.02526198
eigenvalues EBANDS = -606.48607975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88882765 eV
energy without entropy = -90.91408963 energy(sigma->0) = -90.89724831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3965353E+00 (-0.5632891E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0481310 magnetization
Broyden mixing:
rms(total) = 0.16894E+00 rms(broyden)= 0.16892E+00
rms(prec ) = 0.23276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1895 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2799.80928630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99598403
PAW double counting = 5473.13319330 -5411.67876838
entropy T*S EENTRO = 0.02419837
eigenvalues EBANDS = -591.88677780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49229234 eV
energy without entropy = -90.51649071 energy(sigma->0) = -90.50035846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9385530E-01 (-0.1325205E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0520596 magnetization
Broyden mixing:
rms(total) = 0.43789E-01 rms(broyden)= 0.43768E-01
rms(prec ) = 0.89890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.3894 1.1118 1.1118 1.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2816.00238204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02740065
PAW double counting = 5775.61342724 -5714.21355085
entropy T*S EENTRO = 0.02337443
eigenvalues EBANDS = -576.57587090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39843704 eV
energy without entropy = -90.42181146 energy(sigma->0) = -90.40622851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7508941E-02 (-0.5010694E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0415751 magnetization
Broyden mixing:
rms(total) = 0.34140E-01 rms(broyden)= 0.34125E-01
rms(prec ) = 0.59159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.1861 2.1861 0.9279 1.1327 1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2824.77234757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40020328
PAW double counting = 5815.80681461 -5754.42227627
entropy T*S EENTRO = 0.02259158
eigenvalues EBANDS = -568.15507815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39092810 eV
energy without entropy = -90.41351968 energy(sigma->0) = -90.39845862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4451716E-02 (-0.9400955E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0457476 magnetization
Broyden mixing:
rms(total) = 0.12101E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.33876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.6427 2.1280 1.0552 1.0552 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2825.69368919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33149197
PAW double counting = 5756.87179707 -5695.45045658
entropy T*S EENTRO = 0.02284354
eigenvalues EBANDS = -567.20653107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39537981 eV
energy without entropy = -90.41822336 energy(sigma->0) = -90.40299433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2916887E-02 (-0.5211815E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0468038 magnetization
Broyden mixing:
rms(total) = 0.12170E-01 rms(broyden)= 0.12167E-01
rms(prec ) = 0.23898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.7493 2.7493 0.9678 1.1923 1.1923 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2828.68772528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43047559
PAW double counting = 5763.11939477 -5701.69097701
entropy T*S EENTRO = 0.02251249
eigenvalues EBANDS = -564.32114170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39829670 eV
energy without entropy = -90.42080919 energy(sigma->0) = -90.40580086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.4171048E-02 (-0.1963265E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0461996 magnetization
Broyden mixing:
rms(total) = 0.86810E-02 rms(broyden)= 0.86787E-02
rms(prec ) = 0.14963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
3.3979 2.3821 2.1359 0.9331 1.0989 1.0989 1.0588 1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2829.97513492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42326457
PAW double counting = 5744.11889516 -5682.68218982
entropy T*S EENTRO = 0.02195388
eigenvalues EBANDS = -563.03842105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40246775 eV
energy without entropy = -90.42442163 energy(sigma->0) = -90.40978571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3050649E-02 (-0.1048593E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0449237 magnetization
Broyden mixing:
rms(total) = 0.58693E-02 rms(broyden)= 0.58678E-02
rms(prec ) = 0.92797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
4.3031 2.5128 2.3539 1.1688 1.1688 1.0485 0.9146 1.0001 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.22625875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46462987
PAW double counting = 5759.01562103 -5697.57929557
entropy T*S EENTRO = 0.02176240
eigenvalues EBANDS = -561.83114181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40551840 eV
energy without entropy = -90.42728080 energy(sigma->0) = -90.41277253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2183368E-02 (-0.3646347E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0447713 magnetization
Broyden mixing:
rms(total) = 0.26594E-02 rms(broyden)= 0.26583E-02
rms(prec ) = 0.49683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
5.6792 2.7003 2.2428 1.7559 1.0628 1.0628 1.1440 1.1440 0.9314 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.58676058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46600882
PAW double counting = 5755.45577978 -5694.02016527
entropy T*S EENTRO = 0.02176812
eigenvalues EBANDS = -561.47349707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40770176 eV
energy without entropy = -90.42946988 energy(sigma->0) = -90.41495780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1684423E-02 (-0.3081715E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0456537 magnetization
Broyden mixing:
rms(total) = 0.23445E-02 rms(broyden)= 0.23431E-02
rms(prec ) = 0.35243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
5.8606 2.9323 2.5515 1.5426 1.5426 1.0836 1.0836 1.1575 1.1575 0.9398
0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.57032090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45479824
PAW double counting = 5752.80163148 -5691.36465852
entropy T*S EENTRO = 0.02179487
eigenvalues EBANDS = -561.48179578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40938619 eV
energy without entropy = -90.43118105 energy(sigma->0) = -90.41665114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7928078E-03 (-0.1236133E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0452147 magnetization
Broyden mixing:
rms(total) = 0.10691E-02 rms(broyden)= 0.10682E-02
rms(prec ) = 0.16052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
6.3156 3.0697 2.3467 2.1269 1.8135 1.0791 1.0791 1.1499 1.1499 1.0661
0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.65175239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45698288
PAW double counting = 5755.80043273 -5694.36475210
entropy T*S EENTRO = 0.02169315
eigenvalues EBANDS = -561.40194771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41017899 eV
energy without entropy = -90.43187214 energy(sigma->0) = -90.41741004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3360036E-03 (-0.6835220E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0452343 magnetization
Broyden mixing:
rms(total) = 0.11388E-02 rms(broyden)= 0.11383E-02
rms(prec ) = 0.14557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.0430 3.7780 2.6059 2.0901 1.0956 1.0956 1.3833 0.9384 0.9566 1.1158
1.1158 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.58502668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45246320
PAW double counting = 5755.10763969 -5693.67162451
entropy T*S EENTRO = 0.02163490
eigenvalues EBANDS = -561.46476603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41051500 eV
energy without entropy = -90.43214990 energy(sigma->0) = -90.41772663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4354096E-04 (-0.5616147E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0452788 magnetization
Broyden mixing:
rms(total) = 0.58685E-03 rms(broyden)= 0.58680E-03
rms(prec ) = 0.80083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
7.2567 4.0250 2.5626 2.2096 1.4447 1.4447 1.4697 1.0873 1.0873 1.1317
1.1317 1.0037 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.58532154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45243482
PAW double counting = 5755.15944245 -5693.72347575
entropy T*S EENTRO = 0.02166183
eigenvalues EBANDS = -561.46446479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41055854 eV
energy without entropy = -90.43222037 energy(sigma->0) = -90.41777915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.7895790E-04 (-0.2947546E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0454386 magnetization
Broyden mixing:
rms(total) = 0.71259E-03 rms(broyden)= 0.71181E-03
rms(prec ) = 0.91694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9564
7.5633 4.2807 2.5489 2.5489 1.6935 1.1403 1.1403 1.1869 1.1869 1.0443
1.0443 1.1841 0.9678 0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.56284102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45127869
PAW double counting = 5754.69296752 -5693.25676143
entropy T*S EENTRO = 0.02170127
eigenvalues EBANDS = -561.48614696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41063750 eV
energy without entropy = -90.43233876 energy(sigma->0) = -90.41787125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2596099E-04 (-0.3489622E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0453960 magnetization
Broyden mixing:
rms(total) = 0.42201E-03 rms(broyden)= 0.42199E-03
rms(prec ) = 0.54102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9722
7.7792 4.5646 2.7683 2.4248 1.9766 1.6082 1.0828 1.0828 1.0619 1.0619
1.1562 1.1562 0.9420 0.9420 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.56814152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45182071
PAW double counting = 5754.98008967 -5693.54407466
entropy T*S EENTRO = 0.02167388
eigenvalues EBANDS = -561.48119597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41066346 eV
energy without entropy = -90.43233734 energy(sigma->0) = -90.41788809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1340384E-04 (-0.5236119E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0453310 magnetization
Broyden mixing:
rms(total) = 0.71106E-04 rms(broyden)= 0.69978E-04
rms(prec ) = 0.11282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.7537 4.9062 2.9777 2.5001 1.9470 1.0820 1.0820 1.0688 1.0688 1.4321
1.2424 1.2424 1.1177 1.1177 0.9739 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.57030664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45203771
PAW double counting = 5755.12363901 -5693.68766157
entropy T*S EENTRO = 0.02165288
eigenvalues EBANDS = -561.47920269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41067686 eV
energy without entropy = -90.43232974 energy(sigma->0) = -90.41789449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4845832E-05 (-0.1092633E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0453310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.09401324
-Hartree energ DENC = -2831.56842387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45191935
PAW double counting = 5755.09732684 -5693.66129553
entropy T*S EENTRO = 0.02165087
eigenvalues EBANDS = -561.48102380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41068171 eV
energy without entropy = -90.43233258 energy(sigma->0) = -90.41789867
--------------------------------------------------------------------------------------------------------
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 -79.6884 2 -79.6228 3 -79.5880 4 -79.6530 5 -93.0910
6 -93.0621 7 -92.9482 8 -92.6752 9 -39.6302 10 -39.6160
11 -39.5996 12 -39.6089 13 -39.5916 14 -39.6083 15 -39.7238
16 -39.5963 17 -39.6300 18 -44.0832
E-fermi : -5.7691 XC(G=0): -2.6673 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -23.9958 2.00000
3 -23.6310 2.00000
4 -23.3155 2.00000
5 -14.0977 2.00000
6 -13.3373 2.00000
7 -12.5519 2.00000
8 -11.5599 2.00000
9 -10.4692 2.00000
10 -9.8557 2.00000
11 -9.4433 2.00000
12 -9.1597 2.00000
13 -8.9936 2.00000
14 -8.7540 2.00000
15 -8.2678 2.00000
16 -8.0743 2.00000
17 -7.8605 2.00000
18 -7.5979 2.00000
19 -7.2291 2.00000
20 -6.8057 2.00000
21 -6.6835 2.00000
22 -6.4285 2.00003
23 -6.3762 2.00015
24 -6.0993 2.04146
25 -5.9194 1.95328
26 -0.0978 0.00000
27 0.1858 0.00000
28 0.6093 0.00000
29 0.6603 0.00000
30 0.7069 0.00000
31 1.1204 0.00000
32 1.4833 0.00000
33 1.5514 0.00000
34 1.6604 0.00000
35 1.6725 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9964 2.00000
3 -23.6314 2.00000
4 -23.3160 2.00000
5 -14.0980 2.00000
6 -13.3377 2.00000
7 -12.5523 2.00000
8 -11.5605 2.00000
9 -10.4681 2.00000
10 -9.8568 2.00000
11 -9.4452 2.00000
12 -9.1592 2.00000
13 -8.9933 2.00000
14 -8.7550 2.00000
15 -8.2685 2.00000
16 -8.0746 2.00000
17 -7.8612 2.00000
18 -7.5979 2.00000
19 -7.2306 2.00000
20 -6.8073 2.00000
21 -6.6841 2.00000
22 -6.4304 2.00003
23 -6.3777 2.00015
24 -6.0939 2.04391
25 -5.9258 1.97152
26 0.0291 0.00000
27 0.2744 0.00000
28 0.5236 0.00000
29 0.6224 0.00000
30 0.7428 0.00000
31 0.9665 0.00000
32 1.2447 0.00000
33 1.4775 0.00000
34 1.6893 0.00000
35 1.7716 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9964 2.00000
3 -23.6314 2.00000
4 -23.3159 2.00000
5 -14.0977 2.00000
6 -13.3376 2.00000
7 -12.5531 2.00000
8 -11.5604 2.00000
9 -10.4668 2.00000
10 -9.8573 2.00000
11 -9.4464 2.00000
12 -9.1603 2.00000
13 -8.9925 2.00000
14 -8.7515 2.00000
15 -8.2686 2.00000
16 -8.0789 2.00000
17 -7.8626 2.00000
18 -7.6006 2.00000
19 -7.2288 2.00000
20 -6.8076 2.00000
21 -6.6833 2.00000
22 -6.4295 2.00003
23 -6.3726 2.00017
24 -6.1015 2.04047
25 -5.9167 1.94476
26 -0.0685 0.00000
27 0.2634 0.00000
28 0.5293 0.00000
29 0.6517 0.00000
30 0.9159 0.00000
31 1.0399 0.00000
32 1.1192 0.00000
33 1.5730 0.00000
34 1.6269 0.00000
35 1.6781 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9964 2.00000
3 -23.6314 2.00000
4 -23.3158 2.00000
5 -14.0980 2.00000
6 -13.3374 2.00000
7 -12.5526 2.00000
8 -11.5604 2.00000
9 -10.4692 2.00000
10 -9.8561 2.00000
11 -9.4440 2.00000
12 -9.1612 2.00000
13 -8.9925 2.00000
14 -8.7556 2.00000
15 -8.2664 2.00000
16 -8.0757 2.00000
17 -7.8606 2.00000
18 -7.5997 2.00000
19 -7.2314 2.00000
20 -6.8048 2.00000
21 -6.6835 2.00000
22 -6.4294 2.00003
23 -6.3772 2.00015
24 -6.1005 2.04089
25 -5.9201 1.95516
26 -0.0693 0.00000
27 0.2164 0.00000
28 0.5398 0.00000
29 0.6719 0.00000
30 0.8122 0.00000
31 1.0925 0.00000
32 1.2936 0.00000
33 1.5003 0.00000
34 1.5328 0.00000
35 1.7529 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9963 2.00000
3 -23.6314 2.00000
4 -23.3159 2.00000
5 -14.0977 2.00000
6 -13.3375 2.00000
7 -12.5532 2.00000
8 -11.5607 2.00000
9 -10.4655 2.00000
10 -9.8579 2.00000
11 -9.4478 2.00000
12 -9.1593 2.00000
13 -8.9916 2.00000
14 -8.7521 2.00000
15 -8.2688 2.00000
16 -8.0786 2.00000
17 -7.8629 2.00000
18 -7.5997 2.00000
19 -7.2296 2.00000
20 -6.8084 2.00000
21 -6.6829 2.00000
22 -6.4301 2.00003
23 -6.3739 2.00016
24 -6.0953 2.04328
25 -5.9223 1.96163
26 0.0505 0.00000
27 0.3154 0.00000
28 0.5197 0.00000
29 0.6822 0.00000
30 0.8151 0.00000
31 1.0155 0.00000
32 1.1884 0.00000
33 1.3343 0.00000
34 1.4345 0.00000
35 1.6991 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9962 2.00000
3 -23.6315 2.00000
4 -23.3159 2.00000
5 -14.0977 2.00000
6 -13.3373 2.00000
7 -12.5533 2.00000
8 -11.5603 2.00000
9 -10.4665 2.00000
10 -9.8572 2.00000
11 -9.4466 2.00000
12 -9.1614 2.00000
13 -8.9906 2.00000
14 -8.7527 2.00000
15 -8.2667 2.00000
16 -8.0796 2.00000
17 -7.8621 2.00000
18 -7.6015 2.00000
19 -7.2304 2.00000
20 -6.8061 2.00000
21 -6.6826 2.00000
22 -6.4296 2.00003
23 -6.3730 2.00017
24 -6.1020 2.04024
25 -5.9164 1.94393
26 -0.0666 0.00000
27 0.2665 0.00000
28 0.6311 0.00000
29 0.6710 0.00000
30 0.8466 0.00000
31 1.0383 0.00000
32 1.2792 0.00000
33 1.3789 0.00000
34 1.5478 0.00000
35 1.6523 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2200 2.00000
2 -23.9963 2.00000
3 -23.6314 2.00000
4 -23.3159 2.00000
5 -14.0981 2.00000
6 -13.3374 2.00000
7 -12.5526 2.00000
8 -11.5604 2.00000
9 -10.4679 2.00000
10 -9.8566 2.00000
11 -9.4453 2.00000
12 -9.1601 2.00000
13 -8.9916 2.00000
14 -8.7561 2.00000
15 -8.2667 2.00000
16 -8.0755 2.00000
17 -7.8608 2.00000
18 -7.5988 2.00000
19 -7.2321 2.00000
20 -6.8057 2.00000
21 -6.6832 2.00000
22 -6.4305 2.00003
23 -6.3783 2.00014
24 -6.0943 2.04375
25 -5.9258 1.97142
26 0.0253 0.00000
27 0.2776 0.00000
28 0.5973 0.00000
29 0.6524 0.00000
30 0.8029 0.00000
31 1.0516 0.00000
32 1.2302 0.00000
33 1.3648 0.00000
34 1.4881 0.00000
35 1.7184 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -23.9960 2.00000
3 -23.6310 2.00000
4 -23.3155 2.00000
5 -14.0976 2.00000
6 -13.3371 2.00000
7 -12.5531 2.00000
8 -11.5601 2.00000
9 -10.4650 2.00000
10 -9.8576 2.00000
11 -9.4477 2.00000
12 -9.1601 2.00000
13 -8.9895 2.00000
14 -8.7527 2.00000
15 -8.2665 2.00000
16 -8.0789 2.00000
17 -7.8620 2.00000
18 -7.6002 2.00000
19 -7.2306 2.00000
20 -6.8064 2.00000
21 -6.6817 2.00000
22 -6.4298 2.00003
23 -6.3738 2.00016
24 -6.0952 2.04333
25 -5.9215 1.95948
26 0.0418 0.00000
27 0.3035 0.00000
28 0.5520 0.00000
29 0.7308 0.00000
30 0.9078 0.00000
31 1.0941 0.00000
32 1.2047 0.00000
33 1.3397 0.00000
34 1.3919 0.00000
35 1.6826 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
13.683 -16.765 -0.028 -0.015 0.004 0.036 0.019 -0.005
-16.765 20.572 0.036 0.019 -0.005 -0.046 -0.024 0.006
-0.028 0.036 -10.247 0.027 -0.049 12.657 -0.036 0.066
-0.015 0.019 0.027 -10.259 0.068 -0.036 12.673 -0.091
0.004 -0.005 -0.049 0.068 -10.333 0.066 -0.091 12.772
0.036 -0.046 12.657 -0.036 0.066 -15.553 0.048 -0.089
0.019 -0.024 -0.036 12.673 -0.091 0.048 -15.574 0.122
-0.005 0.006 0.066 -0.091 12.772 -0.089 0.122 -15.708
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.098 0.052 -0.014 0.039 0.021 -0.005
0.583 0.140 0.091 0.049 -0.012 0.017 0.009 -0.002
0.098 0.091 2.280 -0.053 0.099 0.283 -0.036 0.067
0.052 0.049 -0.053 2.310 -0.139 -0.036 0.300 -0.093
-0.014 -0.012 0.099 -0.139 2.456 0.067 -0.094 0.400
0.039 0.017 0.283 -0.036 0.067 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.005 -0.002 0.067 -0.093 0.400 0.019 -0.026 0.074
------------------------ 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 -89.60704 890.13937 59.55958 48.15258 -140.64563 -598.65184
Hartree 674.29118 1347.90174 809.37993 22.74008 -69.17497 -449.31463
E(xc) -204.34929 -203.70111 -204.31987 0.06959 -0.22344 -0.21373
Local -1169.34171 -2798.66663 -1449.37506 -70.09832 198.34637 1044.89748
n-local 15.82646 16.48232 16.99595 -0.38754 -0.26485 0.64022
augment 7.68181 6.92819 7.20349 0.07819 0.59700 -0.22387
Kinetic 755.35614 730.72037 750.23109 -0.75920 11.19587 3.03850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6093910 -2.6626916 -2.7918238 -0.2046363 -0.1696441 0.1721218
in kB -4.1807070 -4.2661041 -4.4729968 -0.3278636 -0.2717999 0.2757697
external PRESSURE = -4.3066026 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.154E+03 0.546E+02 0.384E+02 -.165E+03 -.608E+02 -.142E+01 0.116E+02 0.617E+01 -.494E-05 -.276E-03 -.132E-03
-.150E+02 -.419E+02 0.128E+03 -.824E+00 0.387E+02 -.139E+03 0.158E+02 0.329E+01 0.107E+02 -.305E-03 0.129E-03 -.213E-03
0.468E+02 0.837E+02 -.155E+03 -.408E+02 -.914E+02 0.171E+03 -.595E+01 0.757E+01 -.160E+02 -.491E-03 0.365E-03 0.223E-03
-.104E+02 -.170E+03 -.166E+02 0.458E+02 0.181E+03 0.270E+02 -.352E+02 -.107E+02 -.102E+02 -.282E-03 0.476E-03 0.307E-03
0.960E+02 0.145E+03 0.414E+01 -.984E+02 -.148E+03 -.472E+01 0.238E+01 0.270E+01 0.694E+00 0.168E-04 -.140E-03 -.139E-03
-.155E+03 0.657E+02 0.311E+02 0.159E+03 -.664E+02 -.313E+02 -.411E+01 0.614E+00 0.208E+00 -.133E-03 -.390E-04 -.432E-05
0.963E+02 -.509E+02 -.136E+03 -.984E+02 0.526E+02 0.138E+03 0.212E+01 -.162E+01 -.192E+01 -.353E-03 0.420E-03 0.250E-03
-.496E+02 -.141E+03 0.453E+02 0.505E+02 0.145E+03 -.453E+02 -.785E+00 -.345E+01 0.154E-01 -.149E-03 0.628E-04 -.174E-04
0.350E+01 0.456E+02 -.206E+02 -.315E+01 -.484E+02 0.220E+02 -.349E+00 0.283E+01 -.145E+01 -.469E-04 -.113E-03 0.221E-04
0.438E+02 0.158E+02 0.275E+02 -.464E+02 -.157E+02 -.294E+02 0.247E+01 -.339E-01 0.194E+01 -.691E-04 0.154E-05 -.961E-05
-.296E+02 0.288E+02 0.352E+02 0.309E+02 -.306E+02 -.376E+02 -.126E+01 0.175E+01 0.237E+01 0.225E-04 -.416E-04 -.149E-04
-.445E+02 0.137E+01 -.271E+02 0.466E+02 -.851E+00 0.294E+02 -.211E+01 -.516E+00 -.227E+01 0.665E-04 0.106E-04 0.444E-04
0.496E+02 -.709E+01 -.131E+02 -.528E+02 0.721E+01 0.131E+02 0.313E+01 -.142E+00 0.365E-02 -.352E-04 0.511E-04 0.365E-04
-.717E+01 -.143E+02 -.472E+02 0.849E+01 0.151E+02 0.501E+02 -.131E+01 -.711E+00 -.288E+01 -.522E-04 0.668E-04 0.399E-04
0.243E+02 -.301E+02 0.201E+02 -.271E+02 0.316E+02 -.209E+02 0.268E+01 -.144E+01 0.766E+00 -.539E-04 0.386E-04 0.470E-05
-.291E+02 -.186E+02 0.300E+02 0.312E+02 0.192E+02 -.322E+02 -.209E+01 -.564E+00 0.221E+01 0.550E-05 0.297E-04 -.502E-04
-.239E+02 -.279E+02 -.240E+02 0.250E+02 0.290E+02 0.269E+02 -.105E+01 -.110E+01 -.275E+01 -.324E-04 0.425E-04 0.319E-04
0.629E+02 -.446E+02 0.693E+02 -.679E+02 0.472E+02 -.760E+02 0.486E+01 -.252E+01 0.649E+01 -.901E-04 0.651E-04 -.109E-04
-----------------------------------------------------------------------------------------------
0.222E+02 -.760E+01 0.590E+01 0.000E+00 -.711E-13 0.000E+00 -.222E+02 0.758E+01 -.588E+01 -.199E-02 0.115E-02 0.369E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57195 2.65642 4.90881 0.098531 0.034075 -0.038467
5.32778 4.94271 3.69664 -0.019609 -0.004517 -0.032632
3.05399 3.51451 6.99406 0.054954 -0.206190 -0.139530
3.16938 6.15225 6.28400 0.208365 -0.031109 0.207793
3.24172 2.37806 5.81789 -0.063112 0.101044 0.123047
5.83091 3.50824 4.30112 0.007441 -0.091579 0.072495
2.57981 5.04197 7.36355 -0.028908 0.068206 -0.038754
5.62487 6.56371 3.62469 0.068317 -0.021698 -0.046647
3.40136 1.06202 6.49056 -0.000909 0.026284 -0.013207
2.06459 2.39872 4.90410 -0.031262 -0.006370 0.012964
6.41602 2.69834 3.20518 0.003124 -0.026328 -0.062403
6.83029 3.75745 5.37735 0.010142 0.001606 0.059827
1.09241 5.10940 7.35512 -0.062433 -0.026587 0.038321
3.17444 5.36674 8.67957 0.010343 0.022478 0.031906
4.35346 7.24047 3.27105 -0.126217 0.076374 -0.016385
6.63566 6.83392 2.55961 0.001179 0.009457 -0.013269
6.13518 7.08144 4.92217 0.030103 0.003665 0.071905
2.59702 6.41879 5.55512 -0.160050 0.071189 -0.216964
-----------------------------------------------------------------------------------
total drift: 0.003316 -0.018296 0.012929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4106817077 eV
energy without entropy= -90.4323325823 energy(sigma->0) = -90.41789867
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.235 2.975 0.005 4.214
3 1.236 2.974 0.005 4.215
4 1.245 2.949 0.011 4.204
5 0.670 0.956 0.309 1.934
6 0.669 0.962 0.313 1.944
7 0.675 0.964 0.301 1.941
8 0.688 0.981 0.204 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.661
User time (sec): 159.845
System time (sec): 0.816
Elapsed time (sec): 161.174
Maximum memory used (kb): 886576.
Average memory used (kb): N/A
Minor page faults: 142560
Major page faults: 0
Voluntary context switches: 4123