./iterations/neb0_image01_iter157_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 03:48:39
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 0.465 0.252 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.355- 6 1.64 8 1.65
3 0.325 0.377 0.670- 5 1.64 7 1.65
4 0.267 0.643 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.257 0.514 0.731- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.537 0.640 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.125 0.644- 5 1.48
10 0.211 0.260 0.473- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.750- 7 1.48
14 0.329 0.540 0.859- 7 1.49
15 0.398 0.674 0.324- 8 1.49
16 0.636 0.707 0.276- 8 1.49
17 0.559 0.687 0.505- 8 1.50
18 0.355 0.680 0.609- 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)
0.464897260 0.252105140 0.476787990
0.556036360 0.476159250 0.354583230
0.325472970 0.377446050 0.669725560
0.267233940 0.642790730 0.628715320
0.327439680 0.251084300 0.565770350
0.597595070 0.335675360 0.427315130
0.256957590 0.514310770 0.731427520
0.537435040 0.639533960 0.364232720
0.325456530 0.124788350 0.643765770
0.211372180 0.259922810 0.473390040
0.667467680 0.252115820 0.326998290
0.683841020 0.366094050 0.544714580
0.111382650 0.493135270 0.750458160
0.328895560 0.540111210 0.859123770
0.398469890 0.673961090 0.324149610
0.636359370 0.707153470 0.275889150
0.558865100 0.686591960 0.505153550
0.354908070 0.679538280 0.608857170
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)
0.46489726 0.25210514 0.47678799
0.55603636 0.47615925 0.35458323
0.32547297 0.37744605 0.66972556
0.26723394 0.64279073 0.62871532
0.32743968 0.25108430 0.56577035
0.59759507 0.33567536 0.42731513
0.25695759 0.51431077 0.73142752
0.53743504 0.63953396 0.36423272
0.32545653 0.12478835 0.64376577
0.21137218 0.25992281 0.47339004
0.66746768 0.25211582 0.32699829
0.68384102 0.36609405 0.54471458
0.11138265 0.49313527 0.75045816
0.32889556 0.54011121 0.85912377
0.39846989 0.67396109 0.32414961
0.63635937 0.70715347 0.27588915
0.55886510 0.68659196 0.50515355
0.35490807 0.67953828 0.60885717
position of ions in cartesian coordinates (Angst):
4.64897260 2.52105140 4.76787990
5.56036360 4.76159250 3.54583230
3.25472970 3.77446050 6.69725560
2.67233940 6.42790730 6.28715320
3.27439680 2.51084300 5.65770350
5.97595070 3.35675360 4.27315130
2.56957590 5.14310770 7.31427520
5.37435040 6.39533960 3.64232720
3.25456530 1.24788350 6.43765770
2.11372180 2.59922810 4.73390040
6.67467680 2.52115820 3.26998290
6.83841020 3.66094050 5.44714580
1.11382650 4.93135270 7.50458160
3.28895560 5.40111210 8.59123770
3.98469890 6.73961090 3.24149610
6.36359370 7.07153470 2.75889150
5.58865100 6.86591960 5.05153550
3.54908070 6.79538280 6.08857170
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4069 (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) : 0.3661417E+03 (-0.1430166E+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 = 844.57579752
-Hartree energ DENC = -2638.47773454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00059185
eigenvalues EBANDS = -272.56730210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.14171935 eV
energy without entropy = 366.14112749 energy(sigma->0) = 366.14152206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629038E+03 (-0.3500456E+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 = 844.57579752
-Hartree energ DENC = -2638.47773454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324315
eigenvalues EBANDS = -635.47375217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23792056 eV
energy without entropy = 3.23467742 energy(sigma->0) = 3.23683951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9880287E+02 (-0.9845362E+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 = 844.57579752
-Hartree energ DENC = -2638.47773454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02213235
eigenvalues EBANDS = -734.29551410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56495215 eV
energy without entropy = -95.58708451 energy(sigma->0) = -95.57232960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4675912E+01 (-0.4664538E+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 = 844.57579752
-Hartree energ DENC = -2638.47773454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02947674
eigenvalues EBANDS = -738.97877082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24086448 eV
energy without entropy = -100.27034123 energy(sigma->0) = -100.25069007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9297835E-01 (-0.9293232E-01)
number of electron 49.9999890 magnetization
augmentation part 2.6722570 magnetization
Broyden mixing:
rms(total) = 0.22264E+01 rms(broyden)= 0.22254E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2638.47773454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554862
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02904726
eigenvalues EBANDS = -739.07131968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33384283 eV
energy without entropy = -100.36289009 energy(sigma->0) = -100.34352525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8643126E+01 (-0.3098292E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1090700 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2741.45238857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66304529
PAW double counting = 3111.97970054 -3050.39701565
entropy T*S EENTRO = 0.02363693
eigenvalues EBANDS = -632.71864402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69071677 eV
energy without entropy = -91.71435369 energy(sigma->0) = -91.69859574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8120935E+00 (-0.1826057E+00)
number of electron 49.9999909 magnetization
augmentation part 2.0227498 magnetization
Broyden mixing:
rms(total) = 0.48431E+00 rms(broyden)= 0.48424E+00
rms(prec ) = 0.58932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
1.1382 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2767.64642622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76225706
PAW double counting = 4746.70785544 -4685.23724068
entropy T*S EENTRO = 0.02120236
eigenvalues EBANDS = -607.69721997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87862328 eV
energy without entropy = -90.89982564 energy(sigma->0) = -90.88569073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766214E+00 (-0.5563013E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0456460 magnetization
Broyden mixing:
rms(total) = 0.16649E+00 rms(broyden)= 0.16647E+00
rms(prec ) = 0.22553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2031 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2782.60907422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00904395
PAW double counting = 5472.98231886 -5411.51521737
entropy T*S EENTRO = 0.01885952
eigenvalues EBANDS = -593.59888137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50200191 eV
energy without entropy = -90.52086143 energy(sigma->0) = -90.50828842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8167783E-01 (-0.1327773E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0490601 magnetization
Broyden mixing:
rms(total) = 0.42307E-01 rms(broyden)= 0.42284E-01
rms(prec ) = 0.83314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.3900 1.1092 1.1092 1.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2798.35900654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03024395
PAW double counting = 5780.70004451 -5719.28882620
entropy T*S EENTRO = 0.01777869
eigenvalues EBANDS = -578.73150720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42032408 eV
energy without entropy = -90.43810276 energy(sigma->0) = -90.42625031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4636436E-02 (-0.4724330E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0379561 magnetization
Broyden mixing:
rms(total) = 0.32165E-01 rms(broyden)= 0.32151E-01
rms(prec ) = 0.53625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.2897 2.2897 0.9211 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2807.09987055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40376486
PAW double counting = 5818.68179161 -5757.28591823
entropy T*S EENTRO = 0.01711302
eigenvalues EBANDS = -570.34351707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41568764 eV
energy without entropy = -90.43280066 energy(sigma->0) = -90.42139198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4000600E-02 (-0.7760656E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0413203 magnetization
Broyden mixing:
rms(total) = 0.12258E-01 rms(broyden)= 0.12256E-01
rms(prec ) = 0.30586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6632 1.9468 1.0050 1.2390 1.2269 1.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2807.73710465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33409101
PAW double counting = 5761.82681587 -5700.39594726
entropy T*S EENTRO = 0.01682777
eigenvalues EBANDS = -569.67531969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41968824 eV
energy without entropy = -90.43651601 energy(sigma->0) = -90.42529750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3391897E-02 (-0.6551100E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0452100 magnetization
Broyden mixing:
rms(total) = 0.13128E-01 rms(broyden)= 0.13119E-01
rms(prec ) = 0.22995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.6192 2.5808 0.9511 1.1236 1.1236 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2810.18003720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41114417
PAW double counting = 5764.23050808 -5702.78910833
entropy T*S EENTRO = 0.01644208
eigenvalues EBANDS = -567.32297764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42308014 eV
energy without entropy = -90.43952221 energy(sigma->0) = -90.42856083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2424749E-02 (-0.1576012E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0433928 magnetization
Broyden mixing:
rms(total) = 0.75642E-02 rms(broyden)= 0.75626E-02
rms(prec ) = 0.14567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
3.2278 2.5649 1.9304 0.9278 1.0853 1.0853 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2811.11480265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40697800
PAW double counting = 5748.80152243 -5687.35883168
entropy T*S EENTRO = 0.01635816
eigenvalues EBANDS = -566.38767786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42550489 eV
energy without entropy = -90.44186305 energy(sigma->0) = -90.43095761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3147588E-02 (-0.1495241E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0418719 magnetization
Broyden mixing:
rms(total) = 0.68011E-02 rms(broyden)= 0.67977E-02
rms(prec ) = 0.10065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
4.3610 2.4171 2.4171 1.1488 1.1488 1.0576 0.8814 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2812.54483710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44169928
PAW double counting = 5757.67487609 -5696.23254099
entropy T*S EENTRO = 0.01617100
eigenvalues EBANDS = -564.99496947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42865248 eV
energy without entropy = -90.44482348 energy(sigma->0) = -90.43404281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1623412E-02 (-0.3081288E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0410429 magnetization
Broyden mixing:
rms(total) = 0.54224E-02 rms(broyden)= 0.54215E-02
rms(prec ) = 0.77097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.8213 2.5027 2.5027 1.0558 1.0558 1.1259 1.1259 1.1089 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2813.04490589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45546548
PAW double counting = 5760.92690263 -5699.48649416
entropy T*S EENTRO = 0.01607224
eigenvalues EBANDS = -564.50826490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43027589 eV
energy without entropy = -90.44634813 energy(sigma->0) = -90.43563330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1363867E-02 (-0.1057955E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0432236 magnetization
Broyden mixing:
rms(total) = 0.38097E-02 rms(broyden)= 0.38039E-02
rms(prec ) = 0.53445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
5.9047 2.8516 2.5909 1.7714 1.0162 1.0162 1.1060 1.1060 0.9871 0.9871
0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2812.96368444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44103203
PAW double counting = 5754.99862777 -5693.55384002
entropy T*S EENTRO = 0.01606276
eigenvalues EBANDS = -564.58078658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43163975 eV
energy without entropy = -90.44770252 energy(sigma->0) = -90.43699401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8405943E-03 (-0.1419852E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0432003 magnetization
Broyden mixing:
rms(total) = 0.32891E-02 rms(broyden)= 0.32888E-02
rms(prec ) = 0.41133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
6.4403 3.0408 2.3183 2.3183 1.0167 1.0167 1.1277 1.1277 1.0293 1.0293
0.9836 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2813.01476864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43866838
PAW double counting = 5755.62104962 -5694.17697207
entropy T*S EENTRO = 0.01607506
eigenvalues EBANDS = -564.52748142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43248035 eV
energy without entropy = -90.44855541 energy(sigma->0) = -90.43783870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3197008E-03 (-0.7988546E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0431530 magnetization
Broyden mixing:
rms(total) = 0.18540E-02 rms(broyden)= 0.18534E-02
rms(prec ) = 0.23689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
6.9757 3.5498 2.5160 2.3086 1.7511 1.0517 1.0517 1.1327 1.1327 1.0095
1.0095 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2812.95987741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43398989
PAW double counting = 5756.12014101 -5694.67526781
entropy T*S EENTRO = 0.01605600
eigenvalues EBANDS = -564.57879045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43280005 eV
energy without entropy = -90.44885605 energy(sigma->0) = -90.43815205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1867011E-03 (-0.9443453E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0423591 magnetization
Broyden mixing:
rms(total) = 0.91812E-03 rms(broyden)= 0.91616E-03
rms(prec ) = 0.11492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.2168 4.0250 2.6362 2.1604 1.8025 1.0383 1.0383 1.1074 1.1074 1.0973
1.0973 0.9761 0.8420 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2813.03238317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43917735
PAW double counting = 5760.31400746 -5698.87045217
entropy T*S EENTRO = 0.01604356
eigenvalues EBANDS = -564.51032849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43298675 eV
energy without entropy = -90.44903031 energy(sigma->0) = -90.43833460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2890326E-04 (-0.8876307E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0423731 magnetization
Broyden mixing:
rms(total) = 0.95057E-03 rms(broyden)= 0.95047E-03
rms(prec ) = 0.11467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.3794 4.0190 2.6126 2.1162 2.1162 1.0765 1.0765 1.1569 1.1569 1.1911
1.1911 0.9876 0.8824 0.8376 0.8376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2813.02196269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43859839
PAW double counting = 5759.77667001 -5698.33307447
entropy T*S EENTRO = 0.01605305
eigenvalues EBANDS = -564.52024865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43301565 eV
energy without entropy = -90.44906870 energy(sigma->0) = -90.43836667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3822814E-04 (-0.7296538E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0424263 magnetization
Broyden mixing:
rms(total) = 0.70499E-03 rms(broyden)= 0.70491E-03
rms(prec ) = 0.88904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.5556 4.3092 2.7207 2.7207 2.0669 1.0645 1.0645 1.1141 1.1141 1.3231
1.1517 1.1517 0.8751 0.8751 0.9113 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2813.01595153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43857335
PAW double counting = 5758.55397092 -5697.11044990
entropy T*S EENTRO = 0.01606282
eigenvalues EBANDS = -564.52620825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43305388 eV
energy without entropy = -90.44911670 energy(sigma->0) = -90.43840815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1215437E-04 (-0.4806525E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0424820 magnetization
Broyden mixing:
rms(total) = 0.29827E-03 rms(broyden)= 0.29811E-03
rms(prec ) = 0.37593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
7.6683 4.6555 2.8360 2.7610 2.0415 1.6598 1.1729 1.1729 1.0752 1.0752
1.1242 1.1242 0.9330 0.9330 0.8844 0.8844 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2813.00146955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43778611
PAW double counting = 5757.90898727 -5696.46526634
entropy T*S EENTRO = 0.01605595
eigenvalues EBANDS = -564.54010819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43306604 eV
energy without entropy = -90.44912199 energy(sigma->0) = -90.43841802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3169103E-05 (-0.6429360E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0424820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.57579752
-Hartree energ DENC = -2812.99434352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43731360
PAW double counting = 5757.78933496 -5696.34544028
entropy T*S EENTRO = 0.01604909
eigenvalues EBANDS = -564.54693177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43306921 eV
energy without entropy = -90.44911830 energy(sigma->0) = -90.43841890
--------------------------------------------------------------------------------------------------------
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 -79.6759 2 -79.7726 3 -79.6499 4 -79.6364 5 -93.0689
6 -93.1152 7 -92.9636 8 -92.9301 9 -39.6251 10 -39.6159
11 -39.6656 12 -39.6522 13 -39.6225 14 -39.5701 15 -39.8341
16 -39.8915 17 -39.9813 18 -43.9211
E-fermi : -5.7928 XC(G=0): -2.6555 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2170 2.00000
2 -24.0426 2.00000
3 -23.7047 2.00000
4 -23.3434 2.00000
5 -14.1165 2.00000
6 -13.4396 2.00000
7 -12.6616 2.00000
8 -11.6277 2.00000
9 -10.6284 2.00000
10 -9.7235 2.00000
11 -9.4704 2.00000
12 -9.2607 2.00000
13 -9.0489 2.00000
14 -8.6194 2.00000
15 -8.4665 2.00000
16 -8.2370 2.00000
17 -7.9373 2.00000
18 -7.7799 2.00000
19 -7.1483 2.00000
20 -6.9181 2.00000
21 -6.7831 2.00000
22 -6.5971 2.00000
23 -6.3314 2.00094
24 -6.2041 2.01326
25 -5.9550 1.98569
26 -0.0345 0.00000
27 0.0416 0.00000
28 0.5371 0.00000
29 0.6538 0.00000
30 0.7300 0.00000
31 1.0799 0.00000
32 1.3725 0.00000
33 1.4951 0.00000
34 1.6347 0.00000
35 1.6525 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0431 2.00000
3 -23.7052 2.00000
4 -23.3439 2.00000
5 -14.1167 2.00000
6 -13.4399 2.00000
7 -12.6622 2.00000
8 -11.6281 2.00000
9 -10.6281 2.00000
10 -9.7232 2.00000
11 -9.4730 2.00000
12 -9.2612 2.00000
13 -9.0487 2.00000
14 -8.6199 2.00000
15 -8.4666 2.00000
16 -8.2366 2.00000
17 -7.9384 2.00000
18 -7.7806 2.00000
19 -7.1504 2.00000
20 -6.9199 2.00000
21 -6.7838 2.00000
22 -6.5980 2.00000
23 -6.3339 2.00088
24 -6.1988 2.01450
25 -5.9601 1.99758
26 -0.0067 0.00000
27 0.1424 0.00000
28 0.5840 0.00000
29 0.6688 0.00000
30 0.7788 0.00000
31 0.9263 0.00000
32 1.2347 0.00000
33 1.4274 0.00000
34 1.6152 0.00000
35 1.6964 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0431 2.00000
3 -23.7052 2.00000
4 -23.3438 2.00000
5 -14.1164 2.00000
6 -13.4397 2.00000
7 -12.6631 2.00000
8 -11.6283 2.00000
9 -10.6265 2.00000
10 -9.7244 2.00000
11 -9.4710 2.00000
12 -9.2615 2.00000
13 -9.0487 2.00000
14 -8.6182 2.00000
15 -8.4699 2.00000
16 -8.2392 2.00000
17 -7.9415 2.00000
18 -7.7799 2.00000
19 -7.1475 2.00000
20 -6.9201 2.00000
21 -6.7868 2.00000
22 -6.5966 2.00000
23 -6.3279 2.00102
24 -6.2043 2.01321
25 -5.9506 1.97425
26 -0.0174 0.00000
27 0.0642 0.00000
28 0.5074 0.00000
29 0.6651 0.00000
30 0.9563 0.00000
31 0.9709 0.00000
32 1.0802 0.00000
33 1.4108 0.00000
34 1.5683 0.00000
35 1.7074 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0431 2.00000
3 -23.7052 2.00000
4 -23.3438 2.00000
5 -14.1168 2.00000
6 -13.4396 2.00000
7 -12.6622 2.00000
8 -11.6285 2.00000
9 -10.6283 2.00000
10 -9.7241 2.00000
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12 -9.2627 2.00000
13 -9.0472 2.00000
14 -8.6184 2.00000
15 -8.4672 2.00000
16 -8.2384 2.00000
17 -7.9386 2.00000
18 -7.7804 2.00000
19 -7.1497 2.00000
20 -6.9170 2.00000
21 -6.7840 2.00000
22 -6.5971 2.00000
23 -6.3332 2.00090
24 -6.2063 2.01278
25 -5.9557 1.98732
26 -0.0117 0.00000
27 0.1614 0.00000
28 0.4766 0.00000
29 0.6794 0.00000
30 0.7829 0.00000
31 0.9989 0.00000
32 1.1813 0.00000
33 1.4087 0.00000
34 1.5751 0.00000
35 1.6624 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0431 2.00000
3 -23.7052 2.00000
4 -23.3438 2.00000
5 -14.1164 2.00000
6 -13.4396 2.00000
7 -12.6633 2.00000
8 -11.6281 2.00000
9 -10.6258 2.00000
10 -9.7236 2.00000
11 -9.4732 2.00000
12 -9.2615 2.00000
13 -9.0480 2.00000
14 -8.6182 2.00000
15 -8.4697 2.00000
16 -8.2384 2.00000
17 -7.9419 2.00000
18 -7.7800 2.00000
19 -7.1492 2.00000
20 -6.9207 2.00000
21 -6.7864 2.00000
22 -6.5968 2.00000
23 -6.3297 2.00098
24 -6.1983 2.01461
25 -5.9547 1.98499
26 0.0104 0.00000
27 0.1265 0.00000
28 0.5946 0.00000
29 0.7289 0.00000
30 0.8455 0.00000
31 1.0234 0.00000
32 1.1964 0.00000
33 1.2599 0.00000
34 1.4709 0.00000
35 1.5545 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2175 2.00000
2 -24.0430 2.00000
3 -23.7051 2.00000
4 -23.3439 2.00000
5 -14.1165 2.00000
6 -13.4393 2.00000
7 -12.6634 2.00000
8 -11.6284 2.00000
9 -10.6261 2.00000
10 -9.7245 2.00000
11 -9.4716 2.00000
12 -9.2631 2.00000
13 -9.0466 2.00000
14 -8.6167 2.00000
15 -8.4702 2.00000
16 -8.2401 2.00000
17 -7.9421 2.00000
18 -7.7799 2.00000
19 -7.1482 2.00000
20 -6.9179 2.00000
21 -6.7868 2.00000
22 -6.5957 2.00000
23 -6.3292 2.00099
24 -6.2057 2.01291
25 -5.9502 1.97321
26 0.0179 0.00000
27 0.1373 0.00000
28 0.5257 0.00000
29 0.6959 0.00000
30 0.8243 0.00000
31 1.0210 0.00000
32 1.1029 0.00000
33 1.2845 0.00000
34 1.4607 0.00000
35 1.7565 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2173 2.00000
2 -24.0431 2.00000
3 -23.7051 2.00000
4 -23.3439 2.00000
5 -14.1168 2.00000
6 -13.4396 2.00000
7 -12.6623 2.00000
8 -11.6282 2.00000
9 -10.6276 2.00000
10 -9.7233 2.00000
11 -9.4735 2.00000
12 -9.2628 2.00000
13 -9.0465 2.00000
14 -8.6182 2.00000
15 -8.4669 2.00000
16 -8.2375 2.00000
17 -7.9391 2.00000
18 -7.7806 2.00000
19 -7.1513 2.00000
20 -6.9179 2.00000
21 -6.7836 2.00000
22 -6.5973 2.00000
23 -6.3351 2.00086
24 -6.2001 2.01419
25 -5.9597 1.99669
26 0.0054 0.00000
27 0.2386 0.00000
28 0.6237 0.00000
29 0.6781 0.00000
30 0.8047 0.00000
31 0.9841 0.00000
32 1.1901 0.00000
33 1.2679 0.00000
34 1.3922 0.00000
35 1.5606 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2171 2.00000
2 -24.0427 2.00000
3 -23.7047 2.00000
4 -23.3435 2.00000
5 -14.1163 2.00000
6 -13.4392 2.00000
7 -12.6631 2.00000
8 -11.6278 2.00000
9 -10.6252 2.00000
10 -9.7234 2.00000
11 -9.4734 2.00000
12 -9.2627 2.00000
13 -9.0456 2.00000
14 -8.6161 2.00000
15 -8.4696 2.00000
16 -8.2388 2.00000
17 -7.9421 2.00000
18 -7.7795 2.00000
19 -7.1493 2.00000
20 -6.9181 2.00000
21 -6.7860 2.00000
22 -6.5957 2.00000
23 -6.3303 2.00096
24 -6.1990 2.01444
25 -5.9539 1.98285
26 0.0421 0.00000
27 0.1933 0.00000
28 0.5909 0.00000
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30 0.9484 0.00000
31 1.0845 0.00000
32 1.1366 0.00000
33 1.2809 0.00000
34 1.4188 0.00000
35 1.5468 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
13.678 -16.759 -0.040 -0.020 0.003 0.050 0.025 -0.004
-16.759 20.565 0.050 0.025 -0.004 -0.063 -0.032 0.005
-0.040 0.050 -10.243 0.014 -0.038 12.652 -0.019 0.051
-0.020 0.025 0.014 -10.251 0.064 -0.019 12.663 -0.086
0.003 -0.004 -0.038 0.064 -10.342 0.051 -0.086 12.784
0.050 -0.063 12.652 -0.019 0.051 -15.547 0.026 -0.068
0.025 -0.032 -0.019 12.663 -0.086 0.026 -15.561 0.116
-0.004 0.005 0.051 -0.086 12.784 -0.068 0.116 -15.725
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.137 0.068 -0.013 0.055 0.027 -0.005
0.576 0.140 0.128 0.063 -0.010 0.025 0.012 -0.002
0.137 0.128 2.264 -0.028 0.075 0.277 -0.019 0.052
0.068 0.063 -0.028 2.297 -0.129 -0.019 0.291 -0.088
-0.013 -0.010 0.075 -0.129 2.466 0.052 -0.088 0.413
0.055 0.025 0.277 -0.019 0.052 0.038 -0.006 0.015
0.027 0.012 -0.019 0.291 -0.088 -0.006 0.043 -0.025
-0.005 -0.002 0.052 -0.088 0.413 0.015 -0.025 0.077
------------------------ 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 0.59475 894.51804 -50.53902 -54.46029 -57.55127 -602.75995
Hartree 726.62049 1340.84456 745.54848 -53.25835 -27.63994 -425.97990
E(xc) -204.17479 -203.64668 -204.48506 0.04306 -0.05327 -0.38364
Local -1300.79621 -2793.37964 -1289.37350 113.51974 80.80273 1012.05163
n-local 17.13930 16.55506 16.13802 0.51694 -0.77791 -0.24417
augment 6.83647 6.73463 8.15762 -0.47382 0.32367 0.71062
Kinetic 743.42131 728.12791 764.42343 -6.01166 4.73812 16.59914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8256144 -2.7130730 -2.5969747 -0.1243886 -0.1578721 -0.0062589
in kB -4.5271353 -4.3468241 -4.1608140 -0.1992927 -0.2529392 -0.0100278
external PRESSURE = -4.3449244 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
-----------------------------------------------------------------------------------------------
-.297E+02 0.171E+03 0.571E+02 0.311E+02 -.187E+03 -.651E+02 -.115E+01 0.162E+02 0.794E+01 -.174E-03 -.644E-04 0.554E-03
-.549E+02 -.379E+02 0.141E+03 0.504E+02 0.332E+02 -.158E+03 0.446E+01 0.493E+01 0.167E+02 0.369E-03 0.241E-03 0.634E-04
0.139E+02 0.517E+02 -.128E+03 -.127E+01 -.529E+02 0.137E+03 -.127E+02 0.138E+01 -.917E+01 -.313E-04 -.215E-03 0.150E-03
0.105E+03 -.165E+03 0.192E+02 -.140E+03 0.176E+03 -.314E+02 0.346E+02 -.103E+02 0.122E+02 -.639E-03 0.674E-03 0.142E-03
0.110E+03 0.134E+03 -.310E+00 -.113E+03 -.136E+03 0.469E-02 0.276E+01 0.218E+01 0.304E+00 -.374E-03 -.144E-03 0.479E-03
-.156E+03 0.664E+02 0.151E+02 0.160E+03 -.673E+02 -.145E+02 -.390E+01 0.649E+00 -.442E+00 0.755E-03 -.105E-02 0.649E-03
0.812E+02 -.264E+02 -.144E+03 -.828E+02 0.277E+02 0.147E+03 0.161E+01 -.152E+01 -.268E+01 -.124E-03 0.602E-03 -.204E-03
-.204E+02 -.144E+03 0.401E+02 0.197E+02 0.147E+03 -.402E+02 0.748E+00 -.323E+01 0.147E-01 -.141E-03 0.163E-02 0.487E-04
0.952E+01 0.438E+02 -.239E+02 -.957E+01 -.466E+02 0.256E+02 0.430E-01 0.272E+01 -.168E+01 -.501E-04 -.756E-04 0.658E-04
0.442E+02 0.131E+02 0.280E+02 -.467E+02 -.129E+02 -.300E+02 0.247E+01 -.185E+00 0.198E+01 -.536E-04 -.262E-04 0.741E-04
-.327E+02 0.296E+02 0.314E+02 0.342E+02 -.314E+02 -.336E+02 -.152E+01 0.182E+01 0.220E+01 0.823E-04 -.109E-03 -.380E-04
-.418E+02 -.132E+00 -.310E+02 0.436E+02 0.768E+00 0.335E+02 -.184E+01 -.634E+00 -.249E+01 0.779E-04 -.236E-04 0.106E-03
0.481E+02 0.241E+01 -.192E+02 -.513E+02 -.284E+01 0.196E+02 0.315E+01 0.446E+00 -.411E+00 -.327E-04 0.387E-04 0.212E-04
-.113E+02 -.114E+02 -.463E+02 0.128E+02 0.120E+02 0.490E+02 -.152E+01 -.534E+00 -.272E+01 -.450E-05 0.560E-04 0.338E-04
0.297E+02 -.233E+02 0.229E+02 -.327E+02 0.241E+02 -.238E+02 0.297E+01 -.715E+00 0.849E+00 -.786E-06 0.104E-03 -.354E-06
-.267E+02 -.270E+02 0.257E+02 0.288E+02 0.285E+02 -.275E+02 -.209E+01 -.143E+01 0.187E+01 -.499E-05 0.102E-03 -.395E-04
-.185E+02 -.286E+02 -.248E+02 0.190E+02 0.295E+02 0.276E+02 -.508E+00 -.958E+00 -.278E+01 -.226E-04 0.103E-03 0.483E-04
-.704E+02 -.556E+02 0.129E+02 0.778E+02 0.590E+02 -.147E+02 -.735E+01 -.331E+01 0.185E+01 -.486E-03 -.987E-04 0.144E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.757E+01 -.235E+02 0.142E-13 0.142E-13 0.107E-13 0.203E+02 0.757E+01 0.235E+02 -.854E-03 0.174E-02 0.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64897 2.52105 4.76788 0.208703 0.082038 -0.105110
5.56036 4.76159 3.54583 -0.033882 0.205389 -0.061141
3.25473 3.77446 6.69726 -0.010629 0.161319 0.104421
2.67234 6.42791 6.28715 0.006229 0.030907 -0.068284
3.27440 2.51084 5.65770 -0.070934 -0.049304 -0.001223
5.97595 3.35675 4.27315 -0.045822 -0.189156 0.088069
2.56958 5.14311 7.31428 0.028541 -0.200946 0.029301
5.37435 6.39534 3.64233 -0.031064 -0.068491 -0.001980
3.25457 1.24788 6.43766 0.001014 -0.033627 0.032335
2.11372 2.59923 4.73390 -0.062555 -0.000383 -0.045868
6.67468 2.52116 3.26998 0.014585 -0.054865 -0.029340
6.83841 3.66094 5.44715 0.014483 0.002128 0.058676
1.11383 4.93135 7.50458 -0.039132 0.013377 0.010468
3.28896 5.40111 8.59124 0.001128 0.030164 0.013564
3.98470 6.73961 3.24150 -0.025982 0.043844 -0.049923
6.36359 7.07153 2.75889 0.006311 0.000286 -0.008661
5.58865 6.86592 5.05154 -0.001343 -0.015558 0.022939
3.54908 6.79538 6.08857 0.040348 0.042879 0.011758
-----------------------------------------------------------------------------------
total drift: 0.005369 0.004888 0.002657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4330692054 eV
energy without entropy= -90.4491182961 energy(sigma->0) = -90.43841890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.234 2.977 0.005 4.216
3 1.235 2.977 0.004 4.216
4 1.246 2.946 0.011 4.202
5 0.671 0.962 0.313 1.946
6 0.671 0.960 0.310 1.941
7 0.675 0.962 0.301 1.937
8 0.687 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 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): 162.014
User time (sec): 161.126
System time (sec): 0.888
Elapsed time (sec): 162.120
Maximum memory used (kb): 891664.
Average memory used (kb): N/A
Minor page faults: 162704
Major page faults: 0
Voluntary context switches: 3612