./iterations/neb0_image03_iter227_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 07:05:25
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.457 0.267 0.491- 6 1.63 5 1.64
2 0.533 0.495 0.369- 6 1.64 8 1.65
3 0.305 0.351 0.700- 5 1.64 7 1.65
4 0.316 0.617 0.630- 18 0.98 7 1.67
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.257 0.504 0.738- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.564 0.657 0.362- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.108 0.510 0.737- 7 1.49
14 0.317 0.536 0.869- 7 1.48
15 0.436 0.724 0.327- 8 1.49
16 0.665 0.684 0.256- 8 1.49
17 0.615 0.708 0.492- 8 1.49
18 0.259 0.638 0.554- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.456817240 0.266675910 0.490530770
0.533273240 0.494647650 0.368927410
0.304902010 0.351166270 0.699745830
0.316071030 0.616772260 0.630271720
0.323970680 0.238129650 0.581975520
0.582901210 0.351149830 0.429876830
0.257048950 0.503975340 0.737604360
0.563723440 0.656502920 0.361914400
0.340526210 0.106349130 0.649153720
0.206389820 0.239895930 0.490132770
0.641621450 0.269952800 0.320758730
0.682849940 0.376096920 0.537290100
0.108292650 0.510256590 0.736750300
0.316966110 0.536382020 0.868886160
0.436308130 0.724153870 0.326508550
0.664647980 0.683709700 0.255524420
0.614654480 0.708393900 0.491566740
0.259121650 0.638307380 0.553639370
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)
0.45681724 0.26667591 0.49053077
0.53327324 0.49464765 0.36892741
0.30490201 0.35116627 0.69974583
0.31607103 0.61677226 0.63027172
0.32397068 0.23812965 0.58197552
0.58290121 0.35114983 0.42987683
0.25704895 0.50397534 0.73760436
0.56372344 0.65650292 0.36191440
0.34052621 0.10634913 0.64915372
0.20638982 0.23989593 0.49013277
0.64162145 0.26995280 0.32075873
0.68284994 0.37609692 0.53729010
0.10829265 0.51025659 0.73675030
0.31696611 0.53638202 0.86888616
0.43630813 0.72415387 0.32650855
0.66464798 0.68370970 0.25552442
0.61465448 0.70839390 0.49156674
0.25912165 0.63830738 0.55363937
position of ions in cartesian coordinates (Angst):
4.56817240 2.66675910 4.90530770
5.33273240 4.94647650 3.68927410
3.04902010 3.51166270 6.99745830
3.16071030 6.16772260 6.30271720
3.23970680 2.38129650 5.81975520
5.82901210 3.51149830 4.29876830
2.57048950 5.03975340 7.37604360
5.63723440 6.56502920 3.61914400
3.40526210 1.06349130 6.49153720
2.06389820 2.39895930 4.90132770
6.41621450 2.69952800 3.20758730
6.82849940 3.76096920 5.37290100
1.08292650 5.10256590 7.36750300
3.16966110 5.36382020 8.68886160
4.36308130 7.24153870 3.26508550
6.64647980 6.83709700 2.55524420
6.14654480 7.08393900 4.91566740
2.59121650 6.38307380 5.53639370
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3633871E+03 (-0.1432424E+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 = 852.15076225
-Hartree energ DENC = -2646.96719092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78801508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00827875
eigenvalues EBANDS = -274.31760161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.38708153 eV
energy without entropy = 363.37880278 energy(sigma->0) = 363.38432195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3634522E+03 (-0.3538329E+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 = 852.15076225
-Hartree energ DENC = -2646.96719092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78801508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00228151
eigenvalues EBANDS = -637.76383690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.06515100 eV
energy without entropy = -0.06743251 energy(sigma->0) = -0.06591151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9600318E+02 (-0.9569093E+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 = 852.15076225
-Hartree energ DENC = -2646.96719092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78801508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02204251
eigenvalues EBANDS = -733.78677524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06832833 eV
energy without entropy = -96.09037085 energy(sigma->0) = -96.07567584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4220640E+01 (-0.4209575E+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 = 852.15076225
-Hartree energ DENC = -2646.96719092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78801508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02611229
eigenvalues EBANDS = -738.01148489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28896820 eV
energy without entropy = -100.31508049 energy(sigma->0) = -100.29767230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8303825E-01 (-0.8300651E-01)
number of electron 49.9999961 magnetization
augmentation part 2.6691306 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2646.96719092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78801508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02580149
eigenvalues EBANDS = -738.09421233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37200646 eV
energy without entropy = -100.39780794 energy(sigma->0) = -100.38060695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8638066E+01 (-0.3103049E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1067892 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11714E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2750.35952119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55363242
PAW double counting = 3106.99986636 -3045.41313760
entropy T*S EENTRO = 0.02750864
eigenvalues EBANDS = -631.32820241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73394033 eV
energy without entropy = -91.76144897 energy(sigma->0) = -91.74310988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8478295E+00 (-0.1802968E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0201757 magnetization
Broyden mixing:
rms(total) = 0.48492E+00 rms(broyden)= 0.48485E+00
rms(prec ) = 0.59350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1347 1.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2776.88859889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65821007
PAW double counting = 4735.51451910 -4674.03738900
entropy T*S EENTRO = 0.02454117
eigenvalues EBANDS = -605.94330670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88611081 eV
energy without entropy = -90.91065199 energy(sigma->0) = -90.89429120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3965223E+00 (-0.5710249E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0429487 magnetization
Broyden mixing:
rms(total) = 0.16841E+00 rms(broyden)= 0.16839E+00
rms(prec ) = 0.23204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1911 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2792.23351804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91419580
PAW double counting = 5454.59629575 -5393.12246172
entropy T*S EENTRO = 0.02335465
eigenvalues EBANDS = -591.45336844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48958856 eV
energy without entropy = -90.51294320 energy(sigma->0) = -90.49737344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9299226E-01 (-0.1336480E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0464977 magnetization
Broyden mixing:
rms(total) = 0.43803E-01 rms(broyden)= 0.43781E-01
rms(prec ) = 0.89654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.3958 1.1088 1.1088 1.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2808.45226405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94841262
PAW double counting = 5756.09928244 -5694.68060076
entropy T*S EENTRO = 0.02246899
eigenvalues EBANDS = -576.11980899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39659630 eV
energy without entropy = -90.41906529 energy(sigma->0) = -90.40408596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7335874E-02 (-0.5271982E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0354227 magnetization
Broyden mixing:
rms(total) = 0.34579E-01 rms(broyden)= 0.34564E-01
rms(prec ) = 0.58698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.2194 2.2194 0.9145 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2817.54464765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33449517
PAW double counting = 5796.99714252 -5735.59353867
entropy T*S EENTRO = 0.02130365
eigenvalues EBANDS = -567.38992889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38926042 eV
energy without entropy = -90.41056408 energy(sigma->0) = -90.39636164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4163699E-02 (-0.8749210E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0390436 magnetization
Broyden mixing:
rms(total) = 0.12563E-01 rms(broyden)= 0.12560E-01
rms(prec ) = 0.33709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.6485 2.0768 1.0693 1.0693 1.1863 1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2818.22272835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25974769
PAW double counting = 5737.79870166 -5676.35892322
entropy T*S EENTRO = 0.02145821
eigenvalues EBANDS = -566.67759357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39342412 eV
energy without entropy = -90.41488234 energy(sigma->0) = -90.40057686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3628420E-02 (-0.6857635E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0420598 magnetization
Broyden mixing:
rms(total) = 0.13855E-01 rms(broyden)= 0.13848E-01
rms(prec ) = 0.24821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
2.7194 2.7194 1.1765 1.1765 0.9794 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2821.02069119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34439472
PAW double counting = 5739.24358846 -5677.79211267
entropy T*S EENTRO = 0.02120738
eigenvalues EBANDS = -563.97935268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39705254 eV
energy without entropy = -90.41825992 energy(sigma->0) = -90.40412167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3381718E-02 (-0.2008200E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0404861 magnetization
Broyden mixing:
rms(total) = 0.88908E-02 rms(broyden)= 0.88885E-02
rms(prec ) = 0.15695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
3.4254 2.4588 2.0717 0.9316 1.0841 1.0841 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2822.11149035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33721295
PAW double counting = 5721.85520699 -5660.39933324
entropy T*S EENTRO = 0.02070615
eigenvalues EBANDS = -562.88865020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40043426 eV
energy without entropy = -90.42114042 energy(sigma->0) = -90.40733631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3273259E-02 (-0.1416554E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0390183 magnetization
Broyden mixing:
rms(total) = 0.68111E-02 rms(broyden)= 0.68088E-02
rms(prec ) = 0.10203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
4.2973 2.4318 2.4318 1.1568 1.1568 1.0706 0.8878 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.55404173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38223712
PAW double counting = 5737.29176688 -5675.83661959
entropy T*S EENTRO = 0.02036785
eigenvalues EBANDS = -561.49333149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370752 eV
energy without entropy = -90.42407537 energy(sigma->0) = -90.41049680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2144283E-02 (-0.3178352E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0386891 magnetization
Broyden mixing:
rms(total) = 0.43727E-02 rms(broyden)= 0.43723E-02
rms(prec ) = 0.66662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
5.3008 2.6408 2.4047 1.0638 1.0638 1.4204 1.1042 1.1042 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.96774875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38862666
PAW double counting = 5736.50438011 -5675.05074105
entropy T*S EENTRO = 0.02035103
eigenvalues EBANDS = -561.08663324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40585180 eV
energy without entropy = -90.42620283 energy(sigma->0) = -90.41263548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1657748E-02 (-0.7259801E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0404547 magnetization
Broyden mixing:
rms(total) = 0.33077E-02 rms(broyden)= 0.33035E-02
rms(prec ) = 0.46653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
5.9159 2.7695 2.4664 1.7216 1.0452 1.0452 1.1433 1.1433 0.9483 0.9483
0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.88104879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37228506
PAW double counting = 5731.05512792 -5669.59839732
entropy T*S EENTRO = 0.02046521
eigenvalues EBANDS = -561.16185508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40750955 eV
energy without entropy = -90.42797476 energy(sigma->0) = -90.41433129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6445923E-03 (-0.9351090E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0401604 magnetization
Broyden mixing:
rms(total) = 0.22737E-02 rms(broyden)= 0.22736E-02
rms(prec ) = 0.29977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
6.1598 2.8492 2.2831 2.2831 1.0904 1.0904 1.2903 1.1670 1.1670 1.0379
0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.93705650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37301338
PAW double counting = 5733.34891059 -5671.89365011
entropy T*S EENTRO = 0.02038285
eigenvalues EBANDS = -561.10566780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40815414 eV
energy without entropy = -90.42853699 energy(sigma->0) = -90.41494843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5252478E-03 (-0.2046977E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0396816 magnetization
Broyden mixing:
rms(total) = 0.12792E-02 rms(broyden)= 0.12766E-02
rms(prec ) = 0.17032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
6.9341 3.6838 2.5594 2.1442 1.0913 1.0913 1.4311 1.1010 1.1010 1.0250
1.0250 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.91929613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37062165
PAW double counting = 5735.41505500 -5673.96001237
entropy T*S EENTRO = 0.02026965
eigenvalues EBANDS = -561.12123063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40867939 eV
energy without entropy = -90.42894904 energy(sigma->0) = -90.41543594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9125824E-04 (-0.1242167E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0397022 magnetization
Broyden mixing:
rms(total) = 0.85305E-03 rms(broyden)= 0.85300E-03
rms(prec ) = 0.11209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
7.1667 3.8757 2.4812 2.3469 1.6910 1.1735 1.1735 1.1264 1.1264 1.0962
1.0962 0.9573 0.9158 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.91257039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37047764
PAW double counting = 5735.58492341 -5674.12986139
entropy T*S EENTRO = 0.02030768
eigenvalues EBANDS = -561.12796105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40877065 eV
energy without entropy = -90.42907833 energy(sigma->0) = -90.41553988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.7881987E-04 (-0.2829518E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0397812 magnetization
Broyden mixing:
rms(total) = 0.36432E-03 rms(broyden)= 0.36287E-03
rms(prec ) = 0.49601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.4532 4.1182 2.5271 2.5271 1.1276 1.1276 1.6183 1.0532 1.0532 1.3442
1.1310 1.1310 0.9434 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.90114400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37002695
PAW double counting = 5734.98156808 -5673.52627167
entropy T*S EENTRO = 0.02034861
eigenvalues EBANDS = -561.13929088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40884947 eV
energy without entropy = -90.42919808 energy(sigma->0) = -90.41563234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3559267E-04 (-0.3293285E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0397750 magnetization
Broyden mixing:
rms(total) = 0.20381E-03 rms(broyden)= 0.20377E-03
rms(prec ) = 0.27899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
7.7643 4.6235 2.7480 2.3855 2.2230 1.6566 1.1698 1.1698 1.0861 1.0861
1.1103 1.1103 0.9783 0.9783 0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.89274733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36974014
PAW double counting = 5734.69552463 -5673.24021282
entropy T*S EENTRO = 0.02032252
eigenvalues EBANDS = -561.14742566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40888506 eV
energy without entropy = -90.42920759 energy(sigma->0) = -90.41565924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1816078E-04 (-0.4368965E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0397835 magnetization
Broyden mixing:
rms(total) = 0.16105E-03 rms(broyden)= 0.16079E-03
rms(prec ) = 0.21154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
7.7516 4.9013 2.8456 2.4496 2.0324 1.5463 1.1074 1.1074 1.0499 1.0499
1.1742 1.1742 1.0679 0.9465 0.9465 0.9158 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.89392889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36989907
PAW double counting = 5734.55050231 -5673.09509935
entropy T*S EENTRO = 0.02030408
eigenvalues EBANDS = -561.14649388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40890322 eV
energy without entropy = -90.42920730 energy(sigma->0) = -90.41567125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2541391E-05 (-0.6381907E-07)
number of electron 49.9999968 magnetization
augmentation part 2.0397835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.15076225
-Hartree energ DENC = -2823.89371593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36989330
PAW double counting = 5734.54144331 -5673.08604705
entropy T*S EENTRO = 0.02031229
eigenvalues EBANDS = -561.14670512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40890576 eV
energy without entropy = -90.42921806 energy(sigma->0) = -90.41567653
--------------------------------------------------------------------------------------------------------
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 -79.6834 2 -79.6226 3 -79.6136 4 -79.6369 5 -93.0967
6 -93.0469 7 -92.9869 8 -92.6686 9 -39.6143 10 -39.6021
11 -39.5943 12 -39.5992 13 -39.6418 14 -39.6582 15 -39.6960
16 -39.6032 17 -39.6328 18 -43.8919
E-fermi : -5.7641 XC(G=0): -2.6689 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1697 2.00000
2 -23.9620 2.00000
3 -23.6268 2.00000
4 -23.3168 2.00000
5 -14.0942 2.00000
6 -13.3168 2.00000
7 -12.5123 2.00000
8 -11.5253 2.00000
9 -10.4672 2.00000
10 -9.8550 2.00000
11 -9.4438 2.00000
12 -9.1614 2.00000
13 -8.9937 2.00000
14 -8.7505 2.00000
15 -8.2723 2.00000
16 -8.0650 2.00000
17 -7.8642 2.00000
18 -7.6242 2.00000
19 -7.2286 2.00000
20 -6.7916 2.00000
21 -6.6624 2.00000
22 -6.4247 2.00003
23 -6.4035 2.00006
24 -6.1102 2.03446
25 -5.9172 1.96132
26 -0.1219 0.00000
27 0.1921 0.00000
28 0.6053 0.00000
29 0.6567 0.00000
30 0.6744 0.00000
31 1.1105 0.00000
32 1.4876 0.00000
33 1.5550 0.00000
34 1.6537 0.00000
35 1.6695 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1701 2.00000
2 -23.9626 2.00000
3 -23.6272 2.00000
4 -23.3173 2.00000
5 -14.0945 2.00000
6 -13.3171 2.00000
7 -12.5128 2.00000
8 -11.5259 2.00000
9 -10.4662 2.00000
10 -9.8561 2.00000
11 -9.4456 2.00000
12 -9.1609 2.00000
13 -8.9934 2.00000
14 -8.7515 2.00000
15 -8.2730 2.00000
16 -8.0653 2.00000
17 -7.8650 2.00000
18 -7.6242 2.00000
19 -7.2301 2.00000
20 -6.7932 2.00000
21 -6.6631 2.00000
22 -6.4274 2.00003
23 -6.4042 2.00006
24 -6.1051 2.03665
25 -5.9233 1.97804
26 0.0025 0.00000
27 0.2698 0.00000
28 0.5229 0.00000
29 0.6183 0.00000
30 0.7298 0.00000
31 0.9595 0.00000
32 1.2337 0.00000
33 1.4812 0.00000
34 1.6903 0.00000
35 1.7744 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.9626 2.00000
3 -23.6272 2.00000
4 -23.3172 2.00000
5 -14.0942 2.00000
6 -13.3171 2.00000
7 -12.5134 2.00000
8 -11.5258 2.00000
9 -10.4650 2.00000
10 -9.8566 2.00000
11 -9.4469 2.00000
12 -9.1618 2.00000
13 -8.9926 2.00000
14 -8.7480 2.00000
15 -8.2732 2.00000
16 -8.0698 2.00000
17 -7.8665 2.00000
18 -7.6266 2.00000
19 -7.2284 2.00000
20 -6.7927 2.00000
21 -6.6630 2.00000
22 -6.4243 2.00003
23 -6.4017 2.00006
24 -6.1122 2.03364
25 -5.9141 1.95245
26 -0.0966 0.00000
27 0.2685 0.00000
28 0.5277 0.00000
29 0.6394 0.00000
30 0.9066 0.00000
31 1.0332 0.00000
32 1.1063 0.00000
33 1.5680 0.00000
34 1.6336 0.00000
35 1.6727 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.9626 2.00000
3 -23.6272 2.00000
4 -23.3172 2.00000
5 -14.0945 2.00000
6 -13.3169 2.00000
7 -12.5130 2.00000
8 -11.5258 2.00000
9 -10.4673 2.00000
10 -9.8554 2.00000
11 -9.4445 2.00000
12 -9.1629 2.00000
13 -8.9926 2.00000
14 -8.7520 2.00000
15 -8.2709 2.00000
16 -8.0663 2.00000
17 -7.8645 2.00000
18 -7.6261 2.00000
19 -7.2309 2.00000
20 -6.7902 2.00000
21 -6.6627 2.00000
22 -6.4258 2.00003
23 -6.4044 2.00006
24 -6.1115 2.03394
25 -5.9178 1.96311
26 -0.1003 0.00000
27 0.2204 0.00000
28 0.5366 0.00000
29 0.6619 0.00000
30 0.8105 0.00000
31 1.0776 0.00000
32 1.2921 0.00000
33 1.4892 0.00000
34 1.5324 0.00000
35 1.7533 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.9625 2.00000
3 -23.6272 2.00000
4 -23.3173 2.00000
5 -14.0942 2.00000
6 -13.3170 2.00000
7 -12.5135 2.00000
8 -11.5260 2.00000
9 -10.4636 2.00000
10 -9.8572 2.00000
11 -9.4483 2.00000
12 -9.1607 2.00000
13 -8.9918 2.00000
14 -8.7487 2.00000
15 -8.2733 2.00000
16 -8.0695 2.00000
17 -7.8668 2.00000
18 -7.6258 2.00000
19 -7.2291 2.00000
20 -6.7935 2.00000
21 -6.6626 2.00000
22 -6.4254 2.00003
23 -6.4025 2.00006
24 -6.1062 2.03615
25 -5.9195 1.96798
26 0.0176 0.00000
27 0.3138 0.00000
28 0.5199 0.00000
29 0.6761 0.00000
30 0.8116 0.00000
31 1.0159 0.00000
32 1.1778 0.00000
33 1.3284 0.00000
34 1.4245 0.00000
35 1.7072 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.9625 2.00000
3 -23.6273 2.00000
4 -23.3173 2.00000
5 -14.0943 2.00000
6 -13.3168 2.00000
7 -12.5137 2.00000
8 -11.5257 2.00000
9 -10.4647 2.00000
10 -9.8565 2.00000
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12 -9.1629 2.00000
13 -8.9908 2.00000
14 -8.7492 2.00000
15 -8.2712 2.00000
16 -8.0705 2.00000
17 -7.8661 2.00000
18 -7.6277 2.00000
19 -7.2299 2.00000
20 -6.7908 2.00000
21 -6.6625 2.00000
22 -6.4246 2.00003
23 -6.4021 2.00006
24 -6.1127 2.03344
25 -5.9139 1.95161
26 -0.0993 0.00000
27 0.2698 0.00000
28 0.6304 0.00000
29 0.6659 0.00000
30 0.8381 0.00000
31 1.0334 0.00000
32 1.2689 0.00000
33 1.3846 0.00000
34 1.5410 0.00000
35 1.6518 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1702 2.00000
2 -23.9625 2.00000
3 -23.6272 2.00000
4 -23.3173 2.00000
5 -14.0946 2.00000
6 -13.3169 2.00000
7 -12.5131 2.00000
8 -11.5258 2.00000
9 -10.4660 2.00000
10 -9.8560 2.00000
11 -9.4458 2.00000
12 -9.1618 2.00000
13 -8.9918 2.00000
14 -8.7526 2.00000
15 -8.2712 2.00000
16 -8.0661 2.00000
17 -7.8646 2.00000
18 -7.6252 2.00000
19 -7.2315 2.00000
20 -6.7912 2.00000
21 -6.6625 2.00000
22 -6.4278 2.00003
23 -6.4047 2.00006
24 -6.1055 2.03648
25 -5.9232 1.97792
26 -0.0046 0.00000
27 0.2680 0.00000
28 0.5956 0.00000
29 0.6489 0.00000
30 0.8015 0.00000
31 1.0516 0.00000
32 1.2230 0.00000
33 1.3619 0.00000
34 1.4826 0.00000
35 1.7148 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1698 2.00000
2 -23.9622 2.00000
3 -23.6268 2.00000
4 -23.3168 2.00000
5 -14.0941 2.00000
6 -13.3166 2.00000
7 -12.5136 2.00000
8 -11.5254 2.00000
9 -10.4631 2.00000
10 -9.8569 2.00000
11 -9.4482 2.00000
12 -9.1615 2.00000
13 -8.9898 2.00000
14 -8.7493 2.00000
15 -8.2709 2.00000
16 -8.0698 2.00000
17 -7.8660 2.00000
18 -7.6264 2.00000
19 -7.2300 2.00000
20 -6.7912 2.00000
21 -6.6615 2.00000
22 -6.4253 2.00003
23 -6.4024 2.00006
24 -6.1061 2.03622
25 -5.9188 1.96587
26 0.0050 0.00000
27 0.3007 0.00000
28 0.5560 0.00000
29 0.7228 0.00000
30 0.9081 0.00000
31 1.0920 0.00000
32 1.1987 0.00000
33 1.3388 0.00000
34 1.3862 0.00000
35 1.6850 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
13.682 -16.764 -0.028 -0.015 0.003 0.035 0.019 -0.003
-16.764 20.571 0.036 0.019 -0.003 -0.045 -0.024 0.004
-0.028 0.036 -10.246 0.027 -0.050 12.655 -0.036 0.066
-0.015 0.019 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.003 -0.003 -0.050 0.068 -10.332 0.066 -0.091 12.770
0.035 -0.045 12.655 -0.036 0.066 -15.551 0.048 -0.089
0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.572 0.122
-0.003 0.004 0.066 -0.091 12.770 -0.089 0.122 -15.705
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.051 -0.010 0.039 0.021 -0.004
0.583 0.140 0.090 0.049 -0.009 0.017 0.009 -0.002
0.097 0.090 2.280 -0.054 0.100 0.283 -0.036 0.068
0.051 0.049 -0.054 2.310 -0.139 -0.036 0.300 -0.094
-0.010 -0.009 0.100 -0.139 2.456 0.068 -0.094 0.400
0.039 0.017 0.283 -0.036 0.068 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.004 -0.002 0.068 -0.094 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -91.73352 880.09257 63.78961 54.61334 -135.82322 -596.15862
Hartree 672.73974 1341.07668 810.07880 24.99824 -68.16910 -447.29305
E(xc) -204.26949 -203.61944 -204.21623 0.08390 -0.21405 -0.21048
Local -1166.19736 -2782.50053 -1453.47490 -77.65877 193.72452 1040.28037
n-local 16.07634 16.53314 17.23139 -0.31255 -0.19033 0.70946
augment 7.66794 6.93571 7.10880 0.00139 0.52887 -0.22886
Kinetic 755.23183 731.08650 748.73129 -1.83368 10.29242 2.85354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9514724 -2.8623054 -3.2181811 -0.1081444 0.1491130 -0.0476318
in kB -4.7287821 -4.5859208 -5.1560968 -0.1732665 0.2389054 -0.0763146
external PRESSURE = -4.8235999 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.152E+03 0.544E+02 0.365E+02 -.164E+03 -.606E+02 -.112E+01 0.115E+02 0.621E+01 -.340E-04 -.472E-03 -.260E-03
-.145E+02 -.420E+02 0.128E+03 -.135E+01 0.387E+02 -.138E+03 0.158E+02 0.330E+01 0.109E+02 -.160E-03 0.410E-05 -.112E-03
0.466E+02 0.828E+02 -.154E+03 -.407E+02 -.903E+02 0.170E+03 -.592E+01 0.751E+01 -.160E+02 -.583E-03 0.408E-03 -.141E-03
-.936E+01 -.172E+03 -.178E+02 0.434E+02 0.186E+03 0.288E+02 -.343E+02 -.132E+02 -.112E+02 -.490E-03 0.344E-03 0.241E-03
0.950E+02 0.145E+03 0.478E+01 -.975E+02 -.148E+03 -.530E+01 0.248E+01 0.263E+01 0.540E+00 0.323E-03 -.245E-03 -.536E-03
-.154E+03 0.657E+02 0.308E+02 0.158E+03 -.664E+02 -.309E+02 -.409E+01 0.707E+00 0.154E+00 -.432E-03 -.195E-03 0.671E-04
0.957E+02 -.501E+02 -.134E+03 -.978E+02 0.518E+02 0.136E+03 0.217E+01 -.162E+01 -.216E+01 -.476E-03 0.496E-03 0.317E-03
-.499E+02 -.141E+03 0.447E+02 0.507E+02 0.145E+03 -.447E+02 -.819E+00 -.338E+01 0.849E-02 -.152E-03 -.925E-05 -.239E-04
0.327E+01 0.456E+02 -.205E+02 -.291E+01 -.483E+02 0.219E+02 -.359E+00 0.283E+01 -.145E+01 -.416E-04 -.117E-03 -.106E-04
0.437E+02 0.158E+02 0.275E+02 -.462E+02 -.158E+02 -.294E+02 0.246E+01 -.252E-01 0.194E+01 -.454E-04 -.133E-04 -.232E-04
-.297E+02 0.290E+02 0.351E+02 0.309E+02 -.308E+02 -.375E+02 -.127E+01 0.176E+01 0.237E+01 0.417E-05 -.500E-04 0.116E-04
-.445E+02 0.138E+01 -.271E+02 0.466E+02 -.856E+00 0.295E+02 -.211E+01 -.517E+00 -.227E+01 0.425E-04 -.118E-04 0.225E-04
0.494E+02 -.692E+01 -.131E+02 -.526E+02 0.702E+01 0.131E+02 0.314E+01 -.136E+00 0.537E-02 -.208E-04 0.514E-04 0.399E-04
-.728E+01 -.142E+02 -.471E+02 0.861E+01 0.149E+02 0.500E+02 -.133E+01 -.714E+00 -.289E+01 -.716E-04 0.764E-04 0.388E-04
0.243E+02 -.301E+02 0.199E+02 -.270E+02 0.316E+02 -.207E+02 0.267E+01 -.143E+01 0.762E+00 -.463E-04 0.502E-04 0.469E-05
-.291E+02 -.186E+02 0.299E+02 0.312E+02 0.192E+02 -.322E+02 -.209E+01 -.572E+00 0.222E+01 0.566E-05 0.395E-04 -.445E-04
-.238E+02 -.278E+02 -.241E+02 0.249E+02 0.289E+02 0.269E+02 -.105E+01 -.111E+01 -.275E+01 -.345E-04 0.513E-04 0.137E-04
0.611E+02 -.395E+02 0.706E+02 -.654E+02 0.414E+02 -.767E+02 0.451E+01 -.195E+01 0.637E+01 -.137E-03 0.731E-04 -.741E-04
-----------------------------------------------------------------------------------------------
0.213E+02 -.551E+01 0.727E+01 0.711E-13 -.142E-13 -.426E-13 -.213E+02 0.550E+01 -.727E+01 -.235E-02 0.479E-03 -.469E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56817 2.66676 4.90531 -0.001500 -0.002266 0.033193
5.33273 4.94648 3.68927 -0.015855 -0.028130 -0.025533
3.04902 3.51166 6.99746 0.005073 -0.043730 -0.068247
3.16071 6.16772 6.30272 -0.279526 -0.020280 -0.202117
3.23971 2.38130 5.81976 -0.020209 0.016122 0.019094
5.82901 3.51150 4.29877 0.050216 -0.061084 0.059925
2.57049 5.03975 7.37604 0.095900 0.116991 -0.203125
5.63723 6.56503 3.61914 -0.014735 0.027903 -0.062665
3.40526 1.06349 6.49154 -0.002197 0.054818 -0.034266
2.06390 2.39896 4.90133 -0.014319 -0.005097 0.043718
6.41621 2.69953 3.20759 0.006735 -0.046003 -0.087064
6.82850 3.76097 5.37290 0.023692 0.008157 0.083856
1.08293 5.10257 7.36750 -0.056565 -0.037506 0.039776
3.16966 5.36382 8.68886 0.006968 0.021734 0.051518
4.36308 7.24154 3.26509 -0.088043 0.070040 -0.006682
6.64648 6.83710 2.55524 0.021237 0.005153 -0.030718
6.14654 7.08394 4.91567 0.036206 -0.000705 0.087394
2.59122 6.38307 5.53639 0.246920 -0.076116 0.301944
-----------------------------------------------------------------------------------
total drift: 0.005861 -0.003137 0.003836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4089057646 eV
energy without entropy= -90.4292180574 energy(sigma->0) = -90.41567653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.235 2.975 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.246 2.935 0.010 4.191
5 0.670 0.954 0.309 1.933
6 0.670 0.964 0.315 1.948
7 0.675 0.960 0.296 1.931
8 0.688 0.982 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.152 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 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.197
User time (sec): 160.301
System time (sec): 0.896
Elapsed time (sec): 161.467
Maximum memory used (kb): 889672.
Average memory used (kb): N/A
Minor page faults: 178068
Major page faults: 0
Voluntary context switches: 5164