./iterations/neb0_image02_iter52_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:53:55
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 0.468 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.64
3 0.334 0.377 0.661- 7 1.64 5 1.64
4 0.281 0.635 0.601- 18 0.97 7 1.65
5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.639 0.380- 16 1.48 15 1.49 17 1.49 2 1.64
9 0.323 0.123 0.648- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.259 0.323- 6 1.49
12 0.684 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.553 0.840- 7 1.49
15 0.387 0.677 0.358- 8 1.49
16 0.613 0.699 0.274- 8 1.48
17 0.574 0.690 0.513- 8 1.49
18 0.338 0.713 0.615- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467964440 0.236182700 0.475109480
0.544320890 0.474984740 0.374068200
0.333929320 0.376998940 0.660544160
0.281432080 0.635451180 0.601444960
0.329192820 0.244809460 0.563004630
0.595689870 0.330653140 0.432172770
0.267467320 0.516649110 0.715443240
0.529028340 0.638649920 0.380253910
0.322861060 0.122804280 0.648066110
0.213071620 0.252713940 0.469560580
0.666984140 0.259170440 0.323235100
0.683690040 0.353672690 0.550726720
0.121453770 0.498406780 0.737374400
0.340856420 0.552971170 0.839656080
0.386711180 0.676646610 0.358068750
0.613301660 0.698893850 0.274039620
0.574125970 0.690172840 0.512919740
0.338005200 0.712686170 0.615369540
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)
0.46796444 0.23618270 0.47510948
0.54432089 0.47498474 0.37406820
0.33392932 0.37699894 0.66054416
0.28143208 0.63545118 0.60144496
0.32919282 0.24480946 0.56300463
0.59568987 0.33065314 0.43217277
0.26746732 0.51664911 0.71544324
0.52902834 0.63864992 0.38025391
0.32286106 0.12280428 0.64806611
0.21307162 0.25271394 0.46956058
0.66698414 0.25917044 0.32323510
0.68369004 0.35367269 0.55072672
0.12145377 0.49840678 0.73737440
0.34085642 0.55297117 0.83965608
0.38671118 0.67664661 0.35806875
0.61330166 0.69889385 0.27403962
0.57412597 0.69017284 0.51291974
0.33800520 0.71268617 0.61536954
position of ions in cartesian coordinates (Angst):
4.67964440 2.36182700 4.75109480
5.44320890 4.74984740 3.74068200
3.33929320 3.76998940 6.60544160
2.81432080 6.35451180 6.01444960
3.29192820 2.44809460 5.63004630
5.95689870 3.30653140 4.32172770
2.67467320 5.16649110 7.15443240
5.29028340 6.38649920 3.80253910
3.22861060 1.22804280 6.48066110
2.13071620 2.52713940 4.69560580
6.66984140 2.59170440 3.23235100
6.83690040 3.53672690 5.50726720
1.21453770 4.98406780 7.37374400
3.40856420 5.52971170 8.39656080
3.86711180 6.76646610 3.58068750
6.13301660 6.98893850 2.74039620
5.74125970 6.90172840 5.12919740
3.38005200 7.12686170 6.15369540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3680887E+03 (-0.1429614E+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 = 912.36212819
-Hartree energ DENC = -2706.53737992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92207788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00511070
eigenvalues EBANDS = -270.37784699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.08868645 eV
energy without entropy = 368.09379714 energy(sigma->0) = 368.09039001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634641E+03 (-0.3486587E+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 = 912.36212819
-Hartree energ DENC = -2706.53737992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92207788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00407725
eigenvalues EBANDS = -633.85112965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.62459173 eV
energy without entropy = 4.62051449 energy(sigma->0) = 4.62323265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002742E+03 (-0.9993866E+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 = 912.36212819
-Hartree energ DENC = -2706.53737992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92207788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798819
eigenvalues EBANDS = -734.13921178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64957946 eV
energy without entropy = -95.66756765 energy(sigma->0) = -95.65557552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4528023E+01 (-0.4517781E+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 = 912.36212819
-Hartree energ DENC = -2706.53737992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92207788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02498118
eigenvalues EBANDS = -738.67422778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17760247 eV
energy without entropy = -100.20258365 energy(sigma->0) = -100.18592953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8776182E-01 (-0.8771995E-01)
number of electron 49.9999881 magnetization
augmentation part 2.6737264 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2706.53737992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92207788
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02451992
eigenvalues EBANDS = -738.76152835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26536429 eV
energy without entropy = -100.28988421 energy(sigma->0) = -100.27353760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8616751E+01 (-0.3097871E+01)
number of electron 49.9999899 magnetization
augmentation part 2.1124011 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2809.63338273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66399000
PAW double counting = 3104.96223818 -3043.37943594
entropy T*S EENTRO = 0.02002206
eigenvalues EBANDS = -632.27932460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64861364 eV
energy without entropy = -91.66863571 energy(sigma->0) = -91.65528766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8241215E+00 (-0.1832384E+00)
number of electron 49.9999902 magnetization
augmentation part 2.0241913 magnetization
Broyden mixing:
rms(total) = 0.48372E+00 rms(broyden)= 0.48365E+00
rms(prec ) = 0.59157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1405 1.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2836.02504776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75460820
PAW double counting = 4734.31563959 -4672.85058439
entropy T*S EENTRO = 0.01933557
eigenvalues EBANDS = -607.03572269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82449209 eV
energy without entropy = -90.84382766 energy(sigma->0) = -90.83093728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3884300E+00 (-0.5611794E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0475213 magnetization
Broyden mixing:
rms(total) = 0.16914E+00 rms(broyden)= 0.16913E+00
rms(prec ) = 0.23185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2033 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2851.12912820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98752158
PAW double counting = 5442.09718930 -5380.63439157
entropy T*S EENTRO = 0.01845158
eigenvalues EBANDS = -592.77298415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43606206 eV
energy without entropy = -90.45451365 energy(sigma->0) = -90.44221259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9107544E-01 (-0.1406552E-01)
number of electron 49.9999900 magnetization
augmentation part 2.0508103 magnetization
Broyden mixing:
rms(total) = 0.43600E-01 rms(broyden)= 0.43576E-01
rms(prec ) = 0.87707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
2.3588 1.1074 1.1074 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2867.49047817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02964750
PAW double counting = 5751.64664051 -5690.24077524
entropy T*S EENTRO = 0.01833967
eigenvalues EBANDS = -577.30564026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34498662 eV
energy without entropy = -90.36332629 energy(sigma->0) = -90.35109984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6690183E-02 (-0.4574013E-02)
number of electron 49.9999901 magnetization
augmentation part 2.0400991 magnetization
Broyden mixing:
rms(total) = 0.31846E-01 rms(broyden)= 0.31833E-01
rms(prec ) = 0.55308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.2868 2.2868 0.9129 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2876.30148151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39409918
PAW double counting = 5784.45857333 -5723.06603760
entropy T*S EENTRO = 0.01800507
eigenvalues EBANDS = -568.83873428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33829644 eV
energy without entropy = -90.35630151 energy(sigma->0) = -90.34429813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3715078E-02 (-0.7117611E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0421998 magnetization
Broyden mixing:
rms(total) = 0.14779E-01 rms(broyden)= 0.14777E-01
rms(prec ) = 0.33648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6980 1.9562 1.0498 1.1490 1.2269 1.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2877.69206847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35901068
PAW double counting = 5732.99800516 -5671.57278484
entropy T*S EENTRO = 0.01796723
eigenvalues EBANDS = -567.44942067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34201152 eV
energy without entropy = -90.35997875 energy(sigma->0) = -90.34800059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3334796E-02 (-0.6692198E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0460892 magnetization
Broyden mixing:
rms(total) = 0.12590E-01 rms(broyden)= 0.12580E-01
rms(prec ) = 0.23209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
2.7148 2.5688 0.9500 1.1381 1.1381 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2880.19564514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43112943
PAW double counting = 5731.28743787 -5669.84947088
entropy T*S EENTRO = 0.01805160
eigenvalues EBANDS = -565.03412857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34534631 eV
energy without entropy = -90.36339791 energy(sigma->0) = -90.35136351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2870741E-02 (-0.1272868E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0454588 magnetization
Broyden mixing:
rms(total) = 0.77930E-02 rms(broyden)= 0.77922E-02
rms(prec ) = 0.15087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
3.5066 2.5403 2.1168 0.9305 1.0892 1.0892 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2881.00077624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41016151
PAW double counting = 5710.53124437 -5649.08852148
entropy T*S EENTRO = 0.01792010
eigenvalues EBANDS = -564.21552469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34821705 eV
energy without entropy = -90.36613715 energy(sigma->0) = -90.35419042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3121602E-02 (-0.1342340E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0441034 magnetization
Broyden mixing:
rms(total) = 0.54488E-02 rms(broyden)= 0.54459E-02
rms(prec ) = 0.89762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
4.4078 2.4400 2.4400 1.0212 1.0212 1.1429 1.1429 1.0437 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2882.53345533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44875226
PAW double counting = 5722.70533157 -5661.26329686
entropy T*S EENTRO = 0.01780626
eigenvalues EBANDS = -562.72375593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35133865 eV
energy without entropy = -90.36914492 energy(sigma->0) = -90.35727407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2459018E-02 (-0.4389488E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0431162 magnetization
Broyden mixing:
rms(total) = 0.39731E-02 rms(broyden)= 0.39716E-02
rms(prec ) = 0.60005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
5.2416 2.6931 2.2441 1.4828 1.0777 1.0777 1.0912 1.0912 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2883.05174162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46168200
PAW double counting = 5727.62677071 -5666.18802815
entropy T*S EENTRO = 0.01782564
eigenvalues EBANDS = -562.21758563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35379767 eV
energy without entropy = -90.37162331 energy(sigma->0) = -90.35973955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1312925E-02 (-0.5502499E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0447716 magnetization
Broyden mixing:
rms(total) = 0.32345E-02 rms(broyden)= 0.32314E-02
rms(prec ) = 0.45779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
5.7841 2.8769 2.6588 1.8083 1.0398 1.0398 1.1552 1.1552 1.2033 0.9190
0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2882.93808394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44526943
PAW double counting = 5721.26885395 -5659.82603486
entropy T*S EENTRO = 0.01784262
eigenvalues EBANDS = -562.32023718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35511060 eV
energy without entropy = -90.37295322 energy(sigma->0) = -90.36105814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8841105E-03 (-0.1854574E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0447436 magnetization
Broyden mixing:
rms(total) = 0.16817E-02 rms(broyden)= 0.16809E-02
rms(prec ) = 0.22380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
6.3576 2.9920 2.4747 2.0473 1.0153 1.0153 1.1274 1.1274 1.0251 1.0251
0.9745 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2883.03104643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44659077
PAW double counting = 5723.98490695 -5662.54257205
entropy T*S EENTRO = 0.01780653
eigenvalues EBANDS = -562.22895987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35599471 eV
energy without entropy = -90.37380124 energy(sigma->0) = -90.36193022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1288337E-03 (-0.3069357E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0446124 magnetization
Broyden mixing:
rms(total) = 0.10153E-02 rms(broyden)= 0.10150E-02
rms(prec ) = 0.14309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
6.6908 3.4477 2.5974 2.3797 1.6109 1.0012 1.0012 1.1467 1.1467 1.0789
1.0789 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2883.00909290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44526457
PAW double counting = 5723.83157819 -5662.38925283
entropy T*S EENTRO = 0.01780612
eigenvalues EBANDS = -562.24970608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35612354 eV
energy without entropy = -90.37392966 energy(sigma->0) = -90.36205891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2503954E-03 (-0.4461333E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0443123 magnetization
Broyden mixing:
rms(total) = 0.47437E-03 rms(broyden)= 0.47368E-03
rms(prec ) = 0.66466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.3195 4.0030 2.6344 2.2685 1.6430 0.9918 0.9918 1.1051 1.1051 1.0731
1.0731 0.9581 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2883.00989873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44546343
PAW double counting = 5725.15881761 -5663.71668503
entropy T*S EENTRO = 0.01778940
eigenvalues EBANDS = -562.24914001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35637394 eV
energy without entropy = -90.37416334 energy(sigma->0) = -90.36230374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3099771E-04 (-0.3007841E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0442802 magnetization
Broyden mixing:
rms(total) = 0.46083E-03 rms(broyden)= 0.46078E-03
rms(prec ) = 0.61141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
7.4913 4.1279 2.6783 2.1492 2.1492 1.2229 1.2229 1.0357 1.0357 1.2024
1.2024 0.9744 0.9744 0.9501 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2883.00272931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44519266
PAW double counting = 5725.07415898 -5663.63210959
entropy T*S EENTRO = 0.01779354
eigenvalues EBANDS = -562.25599060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35640493 eV
energy without entropy = -90.37419848 energy(sigma->0) = -90.36233612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5672141E-04 (-0.8276979E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0442784 magnetization
Broyden mixing:
rms(total) = 0.24529E-03 rms(broyden)= 0.24511E-03
rms(prec ) = 0.32168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
7.7146 4.5377 2.6439 2.6439 2.1303 1.5835 1.0153 1.0153 1.1414 1.1414
1.1094 1.1094 0.9286 0.9286 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2882.99365813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44503625
PAW double counting = 5724.44323955 -5663.00128055
entropy T*S EENTRO = 0.01780500
eigenvalues EBANDS = -562.26488316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35646166 eV
energy without entropy = -90.37426666 energy(sigma->0) = -90.36239666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1279697E-04 (-0.4199618E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0443706 magnetization
Broyden mixing:
rms(total) = 0.29112E-03 rms(broyden)= 0.29100E-03
rms(prec ) = 0.36572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9306
7.7812 4.7290 2.7516 2.7516 2.1108 1.7319 1.0477 1.0477 1.0491 1.0491
1.0638 1.0638 0.9826 0.9826 0.8947 0.8947 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2882.97917721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44422437
PAW double counting = 5724.07460161 -5662.63250064
entropy T*S EENTRO = 0.01780183
eigenvalues EBANDS = -562.27870380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35647445 eV
energy without entropy = -90.37427629 energy(sigma->0) = -90.36240840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2454074E-05 (-0.7775133E-07)
number of electron 49.9999901 magnetization
augmentation part 2.0443706 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.36212819
-Hartree energ DENC = -2882.98030434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44428510
PAW double counting = 5724.11528626 -5662.67321141
entropy T*S EENTRO = 0.01779814
eigenvalues EBANDS = -562.27761004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35647691 eV
energy without entropy = -90.37427505 energy(sigma->0) = -90.36240962
--------------------------------------------------------------------------------------------------------
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 -79.6408 2 -79.6220 3 -79.7107 4 -79.6454 5 -93.1507
6 -93.0624 7 -93.0213 8 -92.6661 9 -39.6966 10 -39.6774
11 -39.5936 12 -39.5861 13 -39.5895 14 -39.6764 15 -39.5479
16 -39.6130 17 -39.7306 18 -44.0422
E-fermi : -5.7478 XC(G=0): -2.6440 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2366 2.00000
2 -23.9903 2.00000
3 -23.6465 2.00000
4 -23.3250 2.00000
5 -14.0511 2.00000
6 -13.4441 2.00000
7 -12.5927 2.00000
8 -11.5521 2.00000
9 -10.4911 2.00000
10 -9.8657 2.00000
11 -9.4455 2.00000
12 -9.3257 2.00000
13 -8.9359 2.00000
14 -8.5659 2.00000
15 -8.5137 2.00000
16 -8.1774 2.00000
17 -7.8249 2.00000
18 -7.5729 2.00000
19 -7.1055 2.00000
20 -6.8982 2.00000
21 -6.8340 2.00000
22 -6.4257 2.00002
23 -6.2628 2.00165
24 -6.1361 2.01924
25 -5.9079 1.98040
26 -0.0044 0.00000
27 0.0894 0.00000
28 0.5811 0.00000
29 0.6385 0.00000
30 0.7147 0.00000
31 1.1859 0.00000
32 1.3600 0.00000
33 1.5250 0.00000
34 1.5953 0.00000
35 1.7914 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9908 2.00000
3 -23.6470 2.00000
4 -23.3255 2.00000
5 -14.0513 2.00000
6 -13.4444 2.00000
7 -12.5932 2.00000
8 -11.5526 2.00000
9 -10.4905 2.00000
10 -9.8661 2.00000
11 -9.4469 2.00000
12 -9.3269 2.00000
13 -8.9359 2.00000
14 -8.5663 2.00000
15 -8.5133 2.00000
16 -8.1777 2.00000
17 -7.8259 2.00000
18 -7.5733 2.00000
19 -7.1079 2.00000
20 -6.8996 2.00000
21 -6.8353 2.00000
22 -6.4270 2.00002
23 -6.2644 2.00159
24 -6.1313 2.02069
25 -5.9123 1.99121
26 0.0497 0.00000
27 0.1951 0.00000
28 0.5282 0.00000
29 0.6978 0.00000
30 0.7308 0.00000
31 0.9631 0.00000
32 1.3023 0.00000
33 1.4628 0.00000
34 1.6457 0.00000
35 1.7472 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9908 2.00000
3 -23.6469 2.00000
4 -23.3255 2.00000
5 -14.0506 2.00000
6 -13.4442 2.00000
7 -12.5954 2.00000
8 -11.5528 2.00000
9 -10.4876 2.00000
10 -9.8653 2.00000
11 -9.4453 2.00000
12 -9.3308 2.00000
13 -8.9353 2.00000
14 -8.5661 2.00000
15 -8.5179 2.00000
16 -8.1788 2.00000
17 -7.8274 2.00000
18 -7.5721 2.00000
19 -7.1062 2.00000
20 -6.8964 2.00000
21 -6.8312 2.00000
22 -6.4316 2.00001
23 -6.2619 2.00168
24 -6.1363 2.01916
25 -5.9021 1.96461
26 -0.0212 0.00000
27 0.1347 0.00000
28 0.4910 0.00000
29 0.6485 0.00000
30 0.9820 0.00000
31 1.0121 0.00000
32 1.1226 0.00000
33 1.5409 0.00000
34 1.6013 0.00000
35 1.6579 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2372 2.00000
2 -23.9908 2.00000
3 -23.6469 2.00000
4 -23.3254 2.00000
5 -14.0514 2.00000
6 -13.4442 2.00000
7 -12.5933 2.00000
8 -11.5528 2.00000
9 -10.4909 2.00000
10 -9.8665 2.00000
11 -9.4469 2.00000
12 -9.3256 2.00000
13 -8.9361 2.00000
14 -8.5657 2.00000
15 -8.5140 2.00000
16 -8.1779 2.00000
17 -7.8260 2.00000
18 -7.5737 2.00000
19 -7.1079 2.00000
20 -6.8961 2.00000
21 -6.8353 2.00000
22 -6.4272 2.00002
23 -6.2637 2.00161
24 -6.1368 2.01903
25 -5.9092 1.98363
26 0.0586 0.00000
27 0.1813 0.00000
28 0.4857 0.00000
29 0.6860 0.00000
30 0.7231 0.00000
31 1.0666 0.00000
32 1.2557 0.00000
33 1.4625 0.00000
34 1.6354 0.00000
35 1.6968 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9909 2.00000
3 -23.6470 2.00000
4 -23.3254 2.00000
5 -14.0506 2.00000
6 -13.4442 2.00000
7 -12.5954 2.00000
8 -11.5526 2.00000
9 -10.4867 2.00000
10 -9.8653 2.00000
11 -9.4463 2.00000
12 -9.3316 2.00000
13 -8.9347 2.00000
14 -8.5659 2.00000
15 -8.5170 2.00000
16 -8.1784 2.00000
17 -7.8279 2.00000
18 -7.5718 2.00000
19 -7.1074 2.00000
20 -6.8974 2.00000
21 -6.8316 2.00000
22 -6.4321 2.00001
23 -6.2630 2.00164
24 -6.1305 2.02093
25 -5.9060 1.97525
26 0.0127 0.00000
27 0.2157 0.00000
28 0.5814 0.00000
29 0.6424 0.00000
30 0.8383 0.00000
31 1.0829 0.00000
32 1.1914 0.00000
33 1.3364 0.00000
34 1.5204 0.00000
35 1.6141 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2369 2.00000
2 -23.9908 2.00000
3 -23.6469 2.00000
4 -23.3256 2.00000
5 -14.0506 2.00000
6 -13.4440 2.00000
7 -12.5955 2.00000
8 -11.5530 2.00000
9 -10.4872 2.00000
10 -9.8658 2.00000
11 -9.4463 2.00000
12 -9.3303 2.00000
13 -8.9349 2.00000
14 -8.5652 2.00000
15 -8.5179 2.00000
16 -8.1787 2.00000
17 -7.8279 2.00000
18 -7.5723 2.00000
19 -7.1074 2.00000
20 -6.8938 2.00000
21 -6.8315 2.00000
22 -6.4324 2.00001
23 -6.2624 2.00166
24 -6.1361 2.01922
25 -5.9022 1.96500
26 0.0423 0.00000
27 0.1937 0.00000
28 0.4622 0.00000
29 0.6888 0.00000
30 0.8436 0.00000
31 1.0311 0.00000
32 1.2006 0.00000
33 1.4428 0.00000
34 1.5295 0.00000
35 1.6954 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2371 2.00000
2 -23.9908 2.00000
3 -23.6469 2.00000
4 -23.3255 2.00000
5 -14.0513 2.00000
6 -13.4443 2.00000
7 -12.5934 2.00000
8 -11.5528 2.00000
9 -10.4900 2.00000
10 -9.8664 2.00000
11 -9.4478 2.00000
12 -9.3262 2.00000
13 -8.9356 2.00000
14 -8.5656 2.00000
15 -8.5131 2.00000
16 -8.1776 2.00000
17 -7.8266 2.00000
18 -7.5735 2.00000
19 -7.1097 2.00000
20 -6.8969 2.00000
21 -6.8355 2.00000
22 -6.4277 2.00002
23 -6.2647 2.00158
24 -6.1311 2.02075
25 -5.9128 1.99222
26 0.0737 0.00000
27 0.2809 0.00000
28 0.5843 0.00000
29 0.6292 0.00000
30 0.8483 0.00000
31 0.9746 0.00000
32 1.2061 0.00000
33 1.3325 0.00000
34 1.4833 0.00000
35 1.6839 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2368 2.00000
2 -23.9903 2.00000
3 -23.6465 2.00000
4 -23.3252 2.00000
5 -14.0504 2.00000
6 -13.4439 2.00000
7 -12.5952 2.00000
8 -11.5524 2.00000
9 -10.4860 2.00000
10 -9.8654 2.00000
11 -9.4470 2.00000
12 -9.3307 2.00000
13 -8.9340 2.00000
14 -8.5647 2.00000
15 -8.5164 2.00000
16 -8.1781 2.00000
17 -7.8281 2.00000
18 -7.5714 2.00000
19 -7.1086 2.00000
20 -6.8945 2.00000
21 -6.8309 2.00000
22 -6.4325 2.00001
23 -6.2628 2.00165
24 -6.1300 2.02110
25 -5.9056 1.97437
26 0.0640 0.00000
27 0.2623 0.00000
28 0.5595 0.00000
29 0.6016 0.00000
30 0.9382 0.00000
31 1.1273 0.00000
32 1.1933 0.00000
33 1.3444 0.00000
34 1.4944 0.00000
35 1.6648 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
13.670 -16.749 -0.048 -0.022 0.006 0.061 0.027 -0.007
-16.749 20.552 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.244 0.011 -0.037 12.653 -0.015 0.049
-0.022 0.028 0.011 -10.242 0.060 -0.015 12.651 -0.080
0.006 -0.007 -0.037 0.060 -10.334 0.049 -0.080 12.773
0.061 -0.077 12.653 -0.015 0.049 -15.548 0.020 -0.066
0.027 -0.035 -0.015 12.651 -0.080 0.020 -15.545 0.107
-0.007 0.009 0.049 -0.080 12.773 -0.066 0.107 -15.709
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.168 0.074 -0.019 0.068 0.030 -0.008
0.569 0.140 0.157 0.070 -0.018 0.031 0.014 -0.003
0.168 0.157 2.273 -0.022 0.072 0.285 -0.015 0.050
0.074 0.070 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.019 -0.018 0.072 -0.119 2.448 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.003 0.050 -0.083 0.407 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.50856 1073.68303 -129.81444 -54.74619 -36.63599 -589.19332
Hartree 730.89699 1463.99368 688.10686 -59.83394 -26.09548 -434.59033
E(xc) -204.35432 -203.38983 -204.47436 0.10277 0.01654 -0.26604
Local -1285.58115 -3081.27035 -1154.22537 123.54749 64.10342 1015.38685
n-local 17.12570 16.35594 15.84624 0.24192 -0.39768 -0.17364
augment 7.58863 5.97837 8.24160 -0.65397 -0.03695 0.24183
Kinetic 755.29448 714.16323 766.21978 -8.36622 -1.03375 8.06371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0051612 -2.9528684 -2.5666368 0.2918599 -0.0798958 -0.5309512
in kB -4.8148011 -4.7310188 -4.1122073 0.4676113 -0.1280072 -0.8506780
external PRESSURE = -4.5526757 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.191E+03 0.632E+02 0.378E+02 -.210E+03 -.720E+02 -.235E+01 0.198E+02 0.890E+01 -.315E-04 -.289E-03 0.346E-03
-.550E+02 -.424E+02 0.136E+03 0.479E+02 0.383E+02 -.149E+03 0.707E+01 0.400E+01 0.132E+02 0.477E-03 0.359E-03 0.279E-03
0.163E+02 0.524E+02 -.138E+03 -.217E+01 -.539E+02 0.146E+03 -.142E+02 0.136E+01 -.862E+01 -.510E-03 -.311E-03 -.576E-04
0.102E+03 -.142E+03 0.386E+02 -.123E+03 0.133E+03 -.669E+02 0.216E+02 0.880E+01 0.283E+02 -.488E-03 0.374E-03 -.672E-04
0.118E+03 0.134E+03 -.573E+01 -.121E+03 -.136E+03 0.543E+01 0.254E+01 0.218E+01 0.289E+00 -.572E-03 -.684E-03 0.175E-04
-.165E+03 0.625E+02 0.230E+02 0.168E+03 -.633E+02 -.227E+02 -.359E+01 0.849E+00 -.284E+00 0.793E-03 -.533E-03 0.215E-03
0.854E+02 -.358E+02 -.150E+03 -.869E+02 0.374E+02 0.153E+03 0.151E+01 -.155E+01 -.299E+01 -.366E-03 0.999E-03 -.111E-03
-.285E+02 -.144E+03 0.467E+02 0.280E+02 0.148E+03 -.470E+02 0.302E+00 -.371E+01 0.218E+00 -.473E-04 0.104E-02 0.870E-04
0.114E+02 0.423E+02 -.265E+02 -.115E+02 -.449E+02 0.283E+02 0.125E+00 0.259E+01 -.181E+01 -.559E-04 -.755E-04 0.292E-05
0.447E+02 0.135E+02 0.277E+02 -.471E+02 -.134E+02 -.297E+02 0.244E+01 -.161E+00 0.198E+01 -.415E-04 -.534E-04 0.543E-04
-.335E+02 0.258E+02 0.345E+02 0.351E+02 -.274E+02 -.368E+02 -.153E+01 0.154E+01 0.236E+01 0.775E-04 -.921E-04 -.118E-04
-.430E+02 0.176E+01 -.307E+02 0.448E+02 -.129E+01 0.332E+02 -.184E+01 -.477E+00 -.248E+01 0.858E-04 -.380E-04 0.374E-04
0.485E+02 0.653E+00 -.204E+02 -.516E+02 -.110E+01 0.209E+02 0.312E+01 0.346E+00 -.460E+00 -.258E-04 0.263E-04 0.822E-05
-.118E+02 -.145E+02 -.471E+02 0.133E+02 0.152E+02 0.498E+02 -.156E+01 -.747E+00 -.265E+01 -.164E-04 0.645E-04 0.497E-04
0.286E+02 -.252E+02 0.242E+02 -.315E+02 0.260E+02 -.247E+02 0.304E+01 -.772E+00 0.436E+00 0.356E-04 0.105E-03 0.391E-04
-.241E+02 -.259E+02 0.309E+02 0.260E+02 0.273E+02 -.333E+02 -.178E+01 -.128E+01 0.226E+01 -.126E-04 0.988E-04 0.119E-04
-.247E+02 -.290E+02 -.245E+02 0.257E+02 0.301E+02 0.273E+02 -.961E+00 -.105E+01 -.270E+01 -.330E-04 0.866E-04 -.241E-04
-.427E+02 -.893E+02 -.169E+02 0.477E+02 0.961E+02 0.179E+02 -.482E+01 -.680E+01 -.989E+00 -.312E-03 -.328E-03 -.655E-04
-----------------------------------------------------------------------------------------------
-.914E+01 -.249E+02 -.349E+02 -.284E-13 0.995E-13 -.711E-13 0.913E+01 0.249E+02 0.350E+02 -.104E-02 0.746E-03 0.811E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67964 2.36183 4.75109 -0.030705 0.046694 0.038733
5.44321 4.74985 3.74068 0.009788 -0.090357 0.010359
3.33929 3.76999 6.60544 -0.073503 -0.121981 -0.026526
2.81432 6.35451 6.01445 -0.140808 -0.011037 0.021105
3.29193 2.44809 5.63005 0.063128 0.012329 -0.007920
5.95690 3.30653 4.32173 0.028569 0.052096 -0.045117
2.67467 5.16649 7.15443 -0.029547 0.136003 -0.003764
5.29028 6.38650 3.80254 -0.128538 -0.015374 -0.065226
3.22861 1.22804 6.48066 -0.019827 0.014698 -0.008335
2.13072 2.52714 4.69561 0.031189 0.011551 0.049826
6.66984 2.59170 3.23235 0.005893 -0.008166 0.012788
6.83690 3.53673 5.50727 -0.045817 -0.010126 -0.030163
1.21454 4.98407 7.37374 0.031288 -0.101488 0.024684
3.40856 5.52971 8.39656 -0.015450 0.033989 0.034174
3.86711 6.76647 3.58069 0.071138 -0.001942 -0.057192
6.13302 6.98894 2.74040 0.121274 0.052896 -0.089546
5.74126 6.90173 5.12920 0.023772 0.034077 0.067587
3.38005 7.12686 6.15370 0.098155 -0.033862 0.074533
-----------------------------------------------------------------------------------
total drift: -0.007545 -0.021271 0.005779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3564769067 eV
energy without entropy= -90.3742750491 energy(sigma->0) = -90.36240962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.969 0.005 4.212
2 1.232 2.980 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.243 2.954 0.010 4.206
5 0.671 0.955 0.304 1.930
6 0.671 0.956 0.307 1.934
7 0.673 0.962 0.302 1.937
8 0.687 0.981 0.206 1.875
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.418
User time (sec): 161.434
System time (sec): 0.984
Elapsed time (sec): 162.951
Maximum memory used (kb): 892724.
Average memory used (kb): N/A
Minor page faults: 154471
Major page faults: 0
Voluntary context switches: 4719