./iterations/neb0_image07_iter65_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:30:41
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 0.471 0.219 0.484- 6 1.65 5 1.65
2 0.550 0.464 0.403- 6 1.63 8 1.63
3 0.331 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.588 0.551- 7 1.64 8 1.65
5 0.332 0.225 0.574- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.501 0.610 0.456- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.104 0.659- 5 1.49
10 0.216 0.234 0.480- 5 1.50
11 0.662 0.254 0.323- 6 1.48
12 0.692 0.327 0.558- 6 1.49
13 0.152 0.538 0.672- 7 1.48
14 0.355 0.571 0.806- 7 1.48
15 0.348 0.814 0.420- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.602 0.680 0.540- 8 1.49
18 0.322 0.776 0.478- 15 0.74
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)
0.470554490 0.219008750 0.484255660
0.550261680 0.463531790 0.403344370
0.331466250 0.355311750 0.674652390
0.367837010 0.587924450 0.550576340
0.332410320 0.224910610 0.573729250
0.599215520 0.313098690 0.443182490
0.298305190 0.516065690 0.680064000
0.501205020 0.610317780 0.455567750
0.327096890 0.103502510 0.659333210
0.216042980 0.233653670 0.480183150
0.662473930 0.254485730 0.322975070
0.692335830 0.327258740 0.558259580
0.151835690 0.538194840 0.672358410
0.354656600 0.571259370 0.805611080
0.348335870 0.814194190 0.420115970
0.482165900 0.684341220 0.329061480
0.602350370 0.679578800 0.540188700
0.321536600 0.775879400 0.477599060
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)
0.47055449 0.21900875 0.48425566
0.55026168 0.46353179 0.40334437
0.33146625 0.35531175 0.67465239
0.36783701 0.58792445 0.55057634
0.33241032 0.22491061 0.57372925
0.59921552 0.31309869 0.44318249
0.29830519 0.51606569 0.68006400
0.50120502 0.61031778 0.45556775
0.32709689 0.10350251 0.65933321
0.21604298 0.23365367 0.48018315
0.66247393 0.25448573 0.32297507
0.69233583 0.32725874 0.55825958
0.15183569 0.53819484 0.67235841
0.35465660 0.57125937 0.80561108
0.34833587 0.81419419 0.42011597
0.48216590 0.68434122 0.32906148
0.60235037 0.67957880 0.54018870
0.32153660 0.77587940 0.47759906
position of ions in cartesian coordinates (Angst):
4.70554490 2.19008750 4.84255660
5.50261680 4.63531790 4.03344370
3.31466250 3.55311750 6.74652390
3.67837010 5.87924450 5.50576340
3.32410320 2.24910610 5.73729250
5.99215520 3.13098690 4.43182490
2.98305190 5.16065690 6.80064000
5.01205020 6.10317780 4.55567750
3.27096890 1.03502510 6.59333210
2.16042980 2.33653670 4.80183150
6.62473930 2.54485730 3.22975070
6.92335830 3.27258740 5.58259580
1.51835690 5.38194840 6.72358410
3.54656600 5.71259370 8.05611080
3.48335870 8.14194190 4.20115970
4.82165900 6.84341220 3.29061480
6.02350370 6.79578800 5.40188700
3.21536600 7.75879400 4.77599060
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
Maximum index for augmentation-charges 4063 (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) : 0.3785303E+03 (-0.1428585E+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 = 1131.52136091
-Hartree energ DENC = -2920.21176877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47390081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00596847
eigenvalues EBANDS = -265.98396462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.53031481 eV
energy without entropy = 378.52434633 energy(sigma->0) = 378.52832532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3740980E+03 (-0.3607668E+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 = 1131.52136091
-Hartree energ DENC = -2920.21176877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47390081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00578743
eigenvalues EBANDS = -640.08181990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.43227848 eV
energy without entropy = 4.42649105 energy(sigma->0) = 4.43034934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008391E+03 (-0.1005109E+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 = 1131.52136091
-Hartree energ DENC = -2920.21176877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47390081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01568583
eigenvalues EBANDS = -740.93085232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40685553 eV
energy without entropy = -96.42254137 energy(sigma->0) = -96.41208414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4481518E+01 (-0.4471077E+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 = 1131.52136091
-Hartree energ DENC = -2920.21176877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47390081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02160786
eigenvalues EBANDS = -745.41829261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.88837380 eV
energy without entropy = -100.90998166 energy(sigma->0) = -100.89557642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8779561E-01 (-0.8775836E-01)
number of electron 50.0000015 magnetization
augmentation part 2.7003580 magnetization
Broyden mixing:
rms(total) = 0.22803E+01 rms(broyden)= 0.22795E+01
rms(prec ) = 0.27817E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -2920.21176877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47390081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02115822
eigenvalues EBANDS = -745.50563858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97616941 eV
energy without entropy = -100.99732763 energy(sigma->0) = -100.98322215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8649912E+01 (-0.3066021E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1351138 magnetization
Broyden mixing:
rms(total) = 0.11954E+01 rms(broyden)= 0.11951E+01
rms(prec ) = 0.13287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
1.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3022.40234993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.25338990
PAW double counting = 3169.78871872 -3108.18539920
entropy T*S EENTRO = 0.02064614
eigenvalues EBANDS = -639.95777481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.32625708 eV
energy without entropy = -92.34690322 energy(sigma->0) = -92.33313912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8867984E+00 (-0.1673887E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0471201 magnetization
Broyden mixing:
rms(total) = 0.48280E+00 rms(broyden)= 0.48274E+00
rms(prec ) = 0.58786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
1.1095 1.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3049.67038359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44394885
PAW double counting = 4915.36547631 -4853.89666630
entropy T*S EENTRO = 0.01765116
eigenvalues EBANDS = -613.85599724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43945872 eV
energy without entropy = -91.45710987 energy(sigma->0) = -91.44534244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3855785E+00 (-0.5662793E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0663493 magnetization
Broyden mixing:
rms(total) = 0.16275E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1825 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3065.74717756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74541464
PAW double counting = 5696.39410843 -5634.93804414
entropy T*S EENTRO = 0.01543368
eigenvalues EBANDS = -598.68012740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05388025 eV
energy without entropy = -91.06931393 energy(sigma->0) = -91.05902481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8496952E-01 (-0.1326667E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0687406 magnetization
Broyden mixing:
rms(total) = 0.42946E-01 rms(broyden)= 0.42925E-01
rms(prec ) = 0.87571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
2.4555 1.0979 1.0979 1.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3081.74346359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73719481
PAW double counting = 5996.04974670 -5934.64853035
entropy T*S EENTRO = 0.01524471
eigenvalues EBANDS = -583.53561512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96891073 eV
energy without entropy = -90.98415544 energy(sigma->0) = -90.97399230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1003519E-01 (-0.4846077E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0579189 magnetization
Broyden mixing:
rms(total) = 0.31284E-01 rms(broyden)= 0.31271E-01
rms(prec ) = 0.54398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
2.4669 2.4669 0.9378 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3092.22040370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14785849
PAW double counting = 6013.04205125 -5951.65663205
entropy T*S EENTRO = 0.01554590
eigenvalues EBANDS = -573.44380754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95887554 eV
energy without entropy = -90.97442144 energy(sigma->0) = -90.96405750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4316440E-02 (-0.1216724E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0646448 magnetization
Broyden mixing:
rms(total) = 0.13752E-01 rms(broyden)= 0.13745E-01
rms(prec ) = 0.30105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
2.7906 2.0965 1.7114 0.9429 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3093.35431018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04965767
PAW double counting = 5927.26840891 -5865.83607338
entropy T*S EENTRO = 0.01543099
eigenvalues EBANDS = -572.26281808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96319198 eV
energy without entropy = -90.97862296 energy(sigma->0) = -90.96833564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3173809E-02 (-0.3599401E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0664707 magnetization
Broyden mixing:
rms(total) = 0.13636E-01 rms(broyden)= 0.13634E-01
rms(prec ) = 0.21951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
3.3280 2.6408 1.8104 1.0148 1.0148 1.1299 1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3096.24082055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13686169
PAW double counting = 5941.76258024 -5880.32383235
entropy T*S EENTRO = 0.01540134
eigenvalues EBANDS = -569.47306826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96636579 eV
energy without entropy = -90.98176712 energy(sigma->0) = -90.97149957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3678064E-02 (-0.1826683E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0633499 magnetization
Broyden mixing:
rms(total) = 0.52606E-02 rms(broyden)= 0.52565E-02
rms(prec ) = 0.10055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7786
4.1215 2.5112 2.2226 0.9501 1.0842 1.0842 1.1276 1.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3097.82105596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15280482
PAW double counting = 5942.30849179 -5880.87195014
entropy T*S EENTRO = 0.01548367
eigenvalues EBANDS = -567.91033014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97004385 eV
energy without entropy = -90.98552752 energy(sigma->0) = -90.97520507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2672005E-02 (-0.6846475E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0622003 magnetization
Broyden mixing:
rms(total) = 0.49985E-02 rms(broyden)= 0.49971E-02
rms(prec ) = 0.75619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
5.4001 2.6468 2.3855 1.5320 0.9176 1.1006 1.1006 1.0410 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.71936166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17801975
PAW double counting = 5953.97032608 -5892.53599634
entropy T*S EENTRO = 0.01550221
eigenvalues EBANDS = -567.03771800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97271586 eV
energy without entropy = -90.98821806 energy(sigma->0) = -90.97788326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2746197E-02 (-0.2831987E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0622391 magnetization
Broyden mixing:
rms(total) = 0.35881E-02 rms(broyden)= 0.35877E-02
rms(prec ) = 0.49918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9782
6.3111 2.8145 2.4113 1.9977 1.1046 1.1046 0.9462 0.9462 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.95785619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17607499
PAW double counting = 5952.60172711 -5891.16908396
entropy T*S EENTRO = 0.01551430
eigenvalues EBANDS = -566.79835041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97546205 eV
energy without entropy = -90.99097635 energy(sigma->0) = -90.98063349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1189275E-02 (-0.3531633E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0638371 magnetization
Broyden mixing:
rms(total) = 0.23129E-02 rms(broyden)= 0.23107E-02
rms(prec ) = 0.31487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0432
6.8607 3.2949 2.5994 2.0138 1.1010 1.1010 1.3517 1.1548 1.1548 0.9214
0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.75982404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15871523
PAW double counting = 5945.08485292 -5883.64893100
entropy T*S EENTRO = 0.01549996
eigenvalues EBANDS = -566.98347651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97665133 eV
energy without entropy = -90.99215129 energy(sigma->0) = -90.98181798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6039153E-03 (-0.9520477E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0634893 magnetization
Broyden mixing:
rms(total) = 0.12324E-02 rms(broyden)= 0.12317E-02
rms(prec ) = 0.15667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
7.0764 3.5564 2.6142 2.1915 1.8014 1.1031 1.1031 1.1108 1.1108 0.9268
0.9268 0.7069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.79232748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16070863
PAW double counting = 5947.35652540 -5885.92143784
entropy T*S EENTRO = 0.01550647
eigenvalues EBANDS = -566.95274254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97725524 eV
energy without entropy = -90.99276172 energy(sigma->0) = -90.98242407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1626826E-03 (-0.2795049E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0633072 magnetization
Broyden mixing:
rms(total) = 0.90016E-03 rms(broyden)= 0.90001E-03
rms(prec ) = 0.11380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0353
7.3574 3.9774 2.5085 2.5085 1.8328 1.0670 1.0670 1.1479 1.1479 1.0284
1.0284 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.77299063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16023527
PAW double counting = 5947.74931004 -5886.31424882
entropy T*S EENTRO = 0.01550903
eigenvalues EBANDS = -566.97174492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97741793 eV
energy without entropy = -90.99292695 energy(sigma->0) = -90.98258760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7425184E-04 (-0.1423712E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0631814 magnetization
Broyden mixing:
rms(total) = 0.34477E-03 rms(broyden)= 0.34428E-03
rms(prec ) = 0.47257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.4363 4.1011 2.5216 2.5216 1.7874 1.1209 1.1209 1.1568 1.1568 1.0635
1.0635 0.9319 0.7240 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.76086795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15979096
PAW double counting = 5947.94281440 -5886.50793326
entropy T*S EENTRO = 0.01551128
eigenvalues EBANDS = -566.98331971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97749218 eV
energy without entropy = -90.99300346 energy(sigma->0) = -90.98266261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1854473E-04 (-0.6924746E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0632627 magnetization
Broyden mixing:
rms(total) = 0.36844E-03 rms(broyden)= 0.36825E-03
rms(prec ) = 0.47858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.7289 4.4329 2.5749 2.5749 1.6538 1.6538 1.0517 1.0517 1.1469 1.1469
1.0833 1.0833 0.9301 0.9301 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.75112484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15914107
PAW double counting = 5947.77546134 -5886.34039400
entropy T*S EENTRO = 0.01550955
eigenvalues EBANDS = -566.99261595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97751072 eV
energy without entropy = -90.99302028 energy(sigma->0) = -90.98268057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2703744E-04 (-0.3272913E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0632753 magnetization
Broyden mixing:
rms(total) = 0.18921E-03 rms(broyden)= 0.18914E-03
rms(prec ) = 0.24976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.8941 4.7404 2.8480 2.4927 2.0142 1.9062 1.0448 1.0448 1.0996 1.0996
1.1218 1.1218 0.9487 0.9487 0.8390 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.75198278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15924437
PAW double counting = 5948.06209397 -5886.62708603
entropy T*S EENTRO = 0.01550934
eigenvalues EBANDS = -566.99182874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97753776 eV
energy without entropy = -90.99304710 energy(sigma->0) = -90.98270754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1207792E-04 (-0.2180461E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0632352 magnetization
Broyden mixing:
rms(total) = 0.12250E-03 rms(broyden)= 0.12240E-03
rms(prec ) = 0.15015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9985
7.9474 4.9940 2.9480 2.5650 2.1336 1.9125 1.1155 1.1155 1.1893 1.1893
1.1586 1.1586 0.9881 0.9881 0.9048 0.9048 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.76202574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15993325
PAW double counting = 5948.47454948 -5887.03965128
entropy T*S EENTRO = 0.01550939
eigenvalues EBANDS = -566.98237705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97754984 eV
energy without entropy = -90.99305923 energy(sigma->0) = -90.98271964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.2711638E-05 (-0.5159942E-07)
number of electron 50.0000012 magnetization
augmentation part 2.0632352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.52136091
-Hartree energ DENC = -3098.75969995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15980812
PAW double counting = 5948.39236073 -5886.95744754
entropy T*S EENTRO = 0.01550875
eigenvalues EBANDS = -566.98459477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97755255 eV
energy without entropy = -90.99306130 energy(sigma->0) = -90.98272213
--------------------------------------------------------------------------------------------------------
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 -79.6736 2 -79.6530 3 -79.7144 4 -79.7491 5 -93.1436
6 -93.0689 7 -93.1625 8 -93.1440 9 -39.6580 10 -39.6383
11 -39.7068 12 -39.6493 13 -39.7458 14 -39.7535 15 -40.4149
16 -39.6845 17 -39.6603 18 -40.5468
E-fermi : -5.7342 XC(G=0): -2.5706 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3601 2.00000
2 -23.8134 2.00000
3 -23.7966 2.00000
4 -23.2356 2.00000
5 -14.3003 2.00000
6 -13.0608 2.00000
7 -13.0308 2.00000
8 -11.0508 2.00000
9 -10.5271 2.00000
10 -9.9789 2.00000
11 -9.5917 2.00000
12 -9.2805 2.00000
13 -9.1953 2.00000
14 -8.9418 2.00000
15 -8.5542 2.00000
16 -8.4651 2.00000
17 -8.0273 2.00000
18 -7.6375 2.00000
19 -7.5665 2.00000
20 -7.1367 2.00000
21 -6.9446 2.00000
22 -6.7026 2.00000
23 -6.2144 2.00356
24 -6.1670 2.00910
25 -5.8974 1.98802
26 0.1724 0.00000
27 0.3622 0.00000
28 0.4537 0.00000
29 0.6359 0.00000
30 0.8209 0.00000
31 1.3205 0.00000
32 1.4408 0.00000
33 1.5174 0.00000
34 1.5917 0.00000
35 1.7325 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3605 2.00000
2 -23.8138 2.00000
3 -23.7972 2.00000
4 -23.2362 2.00000
5 -14.3005 2.00000
6 -13.0613 2.00000
7 -13.0311 2.00000
8 -11.0514 2.00000
9 -10.5264 2.00000
10 -9.9790 2.00000
11 -9.5927 2.00000
12 -9.2811 2.00000
13 -9.1964 2.00000
14 -8.9418 2.00000
15 -8.5542 2.00000
16 -8.4662 2.00000
17 -8.0276 2.00000
18 -7.6384 2.00000
19 -7.5675 2.00000
20 -7.1380 2.00000
21 -6.9457 2.00000
22 -6.7040 2.00000
23 -6.2107 2.00385
24 -6.1679 2.00894
25 -5.9033 2.00161
26 0.3088 0.00000
27 0.3855 0.00000
28 0.4977 0.00000
29 0.6598 0.00000
30 0.7810 0.00000
31 0.9714 0.00000
32 1.3853 0.00000
33 1.5200 0.00000
34 1.6548 0.00000
35 1.7373 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3605 2.00000
2 -23.8139 2.00000
3 -23.7971 2.00000
4 -23.2361 2.00000
5 -14.2995 2.00000
6 -13.0639 2.00000
7 -13.0311 2.00000
8 -11.0479 2.00000
9 -10.5097 2.00000
10 -9.9959 2.00000
11 -9.6050 2.00000
12 -9.3005 2.00000
13 -9.1940 2.00000
14 -8.9407 2.00000
15 -8.5217 2.00000
16 -8.4516 2.00000
17 -8.0489 2.00000
18 -7.6241 2.00000
19 -7.5668 2.00000
20 -7.1413 2.00000
21 -6.9392 2.00000
22 -6.7194 2.00000
23 -6.2133 2.00365
24 -6.1805 2.00706
25 -5.8912 1.97226
26 0.2469 0.00000
27 0.4284 0.00000
28 0.5308 0.00000
29 0.6402 0.00000
30 0.9199 0.00000
31 1.1828 0.00000
32 1.2709 0.00000
33 1.5253 0.00000
34 1.5459 0.00000
35 1.6978 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3605 2.00000
2 -23.8139 2.00000
3 -23.7972 2.00000
4 -23.2361 2.00000
5 -14.3005 2.00000
6 -13.0611 2.00000
7 -13.0311 2.00000
8 -11.0513 2.00000
9 -10.5271 2.00000
10 -9.9794 2.00000
11 -9.5920 2.00000
12 -9.2811 2.00000
13 -9.1961 2.00000
14 -8.9422 2.00000
15 -8.5547 2.00000
16 -8.4646 2.00000
17 -8.0285 2.00000
18 -7.6382 2.00000
19 -7.5674 2.00000
20 -7.1379 2.00000
21 -6.9436 2.00000
22 -6.7039 2.00000
23 -6.2157 2.00347
24 -6.1683 2.00888
25 -5.8993 1.99254
26 0.2801 0.00000
27 0.4218 0.00000
28 0.5417 0.00000
29 0.5814 0.00000
30 0.7746 0.00000
31 0.9150 0.00000
32 1.3524 0.00000
33 1.5988 0.00000
34 1.6746 0.00000
35 1.7839 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3605 2.00000
2 -23.8138 2.00000
3 -23.7972 2.00000
4 -23.2361 2.00000
5 -14.2995 2.00000
6 -13.0641 2.00000
7 -13.0311 2.00000
8 -11.0478 2.00000
9 -10.5087 2.00000
10 -9.9955 2.00000
11 -9.6056 2.00000
12 -9.3004 2.00000
13 -9.1947 2.00000
14 -8.9404 2.00000
15 -8.5209 2.00000
16 -8.4524 2.00000
17 -8.0487 2.00000
18 -7.6242 2.00000
19 -7.5670 2.00000
20 -7.1416 2.00000
21 -6.9397 2.00000
22 -6.7195 2.00000
23 -6.2088 2.00401
24 -6.1808 2.00702
25 -5.8965 1.98589
26 0.3461 0.00000
27 0.5186 0.00000
28 0.5764 0.00000
29 0.7062 0.00000
30 0.8943 0.00000
31 0.9382 0.00000
32 1.2957 0.00000
33 1.4327 0.00000
34 1.4646 0.00000
35 1.6006 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3604 2.00000
2 -23.8139 2.00000
3 -23.7972 2.00000
4 -23.2360 2.00000
5 -14.2996 2.00000
6 -13.0640 2.00000
7 -13.0310 2.00000
8 -11.0480 2.00000
9 -10.5093 2.00000
10 -9.9960 2.00000
11 -9.6049 2.00000
12 -9.3005 2.00000
13 -9.1946 2.00000
14 -8.9409 2.00000
15 -8.5214 2.00000
16 -8.4507 2.00000
17 -8.0495 2.00000
18 -7.6242 2.00000
19 -7.5668 2.00000
20 -7.1413 2.00000
21 -6.9377 2.00000
22 -6.7193 2.00000
23 -6.2137 2.00362
24 -6.1811 2.00698
25 -5.8923 1.97515
26 0.3489 0.00000
27 0.4286 0.00000
28 0.5613 0.00000
29 0.7025 0.00000
30 0.9345 0.00000
31 0.9928 0.00000
32 1.2362 0.00000
33 1.3893 0.00000
34 1.5701 0.00000
35 1.6770 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3605 2.00000
2 -23.8139 2.00000
3 -23.7971 2.00000
4 -23.2362 2.00000
5 -14.3005 2.00000
6 -13.0612 2.00000
7 -13.0311 2.00000
8 -11.0514 2.00000
9 -10.5262 2.00000
10 -9.9790 2.00000
11 -9.5926 2.00000
12 -9.2811 2.00000
13 -9.1969 2.00000
14 -8.9419 2.00000
15 -8.5542 2.00000
16 -8.4651 2.00000
17 -8.0283 2.00000
18 -7.6383 2.00000
19 -7.5677 2.00000
20 -7.1382 2.00000
21 -6.9442 2.00000
22 -6.7040 2.00000
23 -6.2115 2.00379
24 -6.1680 2.00892
25 -5.9044 2.00385
26 0.2901 0.00000
27 0.4439 0.00000
28 0.5738 0.00000
29 0.6778 0.00000
30 0.8593 0.00000
31 1.0184 0.00000
32 1.2520 0.00000
33 1.3653 0.00000
34 1.5585 0.00000
35 1.6867 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3600 2.00000
2 -23.8135 2.00000
3 -23.7968 2.00000
4 -23.2357 2.00000
5 -14.2994 2.00000
6 -13.0639 2.00000
7 -13.0308 2.00000
8 -11.0474 2.00000
9 -10.5083 2.00000
10 -9.9952 2.00000
11 -9.6052 2.00000
12 -9.3000 2.00000
13 -9.1950 2.00000
14 -8.9402 2.00000
15 -8.5204 2.00000
16 -8.4512 2.00000
17 -8.0488 2.00000
18 -7.6236 2.00000
19 -7.5665 2.00000
20 -7.1411 2.00000
21 -6.9379 2.00000
22 -6.7189 2.00000
23 -6.2089 2.00400
24 -6.1807 2.00703
25 -5.8969 1.98679
26 0.3750 0.00000
27 0.5162 0.00000
28 0.5740 0.00000
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30 0.9881 0.00000
31 1.1651 0.00000
32 1.2164 0.00000
33 1.3108 0.00000
34 1.4888 0.00000
35 1.5732 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
13.676 -16.757 -0.047 -0.023 0.004 0.059 0.029 -0.005
-16.757 20.561 0.059 0.030 -0.005 -0.075 -0.037 0.007
-0.047 0.059 -10.251 0.010 -0.038 12.663 -0.013 0.051
-0.023 0.030 0.010 -10.249 0.060 -0.013 12.661 -0.080
0.004 -0.005 -0.038 0.060 -10.340 0.051 -0.080 12.783
0.059 -0.075 12.663 -0.013 0.051 -15.561 0.018 -0.068
0.029 -0.037 -0.013 12.661 -0.080 0.018 -15.559 0.108
-0.005 0.007 0.051 -0.080 12.783 -0.068 0.108 -15.723
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.164 0.078 -0.015 0.066 0.032 -0.006
0.569 0.140 0.152 0.075 -0.014 0.031 0.015 -0.003
0.164 0.152 2.272 -0.026 0.075 0.284 -0.015 0.052
0.078 0.075 -0.026 2.286 -0.116 -0.015 0.286 -0.082
-0.015 -0.014 0.075 -0.116 2.447 0.052 -0.082 0.407
0.066 0.031 0.284 -0.015 0.052 0.040 -0.004 0.015
0.032 0.015 -0.015 0.286 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.052 -0.082 0.407 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 47.99743 1274.12157 -190.59978 -66.40513 -44.11210 -729.37845
Hartree 771.05508 1716.09449 611.60804 -52.61038 -34.01259 -474.63593
E(xc) -204.91802 -204.23891 -205.09095 -0.09909 -0.11324 -0.63237
Local -1399.52645 -3549.40187 -1007.44712 119.11473 75.32589 1180.21280
n-local 14.37297 14.40067 15.97761 0.46585 0.74895 0.12467
augment 7.69149 6.97661 7.76125 -0.05021 -0.04801 0.78975
Kinetic 753.80131 734.91019 757.30290 -1.92271 1.47224 23.71733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9931302 0.3958067 -2.9549999 -1.5069533 -0.7388605 0.1978012
in kB -3.1933480 0.6341526 -4.7344339 -2.4144065 -1.1837855 0.3169126
external PRESSURE = -2.4312098 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.199E+03 0.702E+02 0.382E+02 -.218E+03 -.797E+02 -.167E+01 0.192E+02 0.959E+01 -.342E-04 -.334E-03 -.466E-04
-.113E+03 -.415E+02 0.171E+03 0.113E+03 0.425E+02 -.190E+03 0.317E+00 -.104E+01 0.190E+02 0.892E-04 -.540E-04 -.206E-03
0.653E+02 0.703E+02 -.193E+03 -.589E+02 -.768E+02 0.211E+03 -.633E+01 0.628E+01 -.183E+02 0.180E-04 -.174E-03 0.209E-03
0.926E+02 -.150E+03 0.261E+00 -.104E+03 0.159E+03 -.721E+01 0.114E+02 -.893E+01 0.668E+01 -.134E-03 0.333E-03 0.146E-03
0.120E+03 0.140E+03 -.113E+02 -.123E+03 -.142E+03 0.112E+02 0.261E+01 0.214E+01 0.112E+00 0.216E-03 -.473E-04 -.601E-04
-.174E+03 0.769E+02 0.389E+02 0.177E+03 -.768E+02 -.388E+02 -.316E+01 -.300E+00 -.324E-02 -.220E-03 -.169E-03 0.717E-05
0.111E+03 -.833E+02 -.143E+03 -.112E+03 0.845E+02 0.145E+03 0.164E+01 -.138E+01 -.211E+01 -.208E-04 -.800E-04 0.139E-03
-.790E+02 -.157E+03 0.559E+02 0.824E+02 0.159E+03 -.574E+02 -.328E+01 -.210E+01 0.162E+01 0.523E-04 0.180E-04 -.823E-04
0.117E+02 0.420E+02 -.282E+02 -.118E+02 -.446E+02 0.300E+02 0.109E+00 0.261E+01 -.185E+01 0.198E-05 -.260E-04 -.317E-05
0.463E+02 0.140E+02 0.273E+02 -.486E+02 -.138E+02 -.292E+02 0.243E+01 -.173E+00 0.196E+01 0.959E-05 -.166E-04 0.370E-05
-.324E+02 0.232E+02 0.396E+02 0.339E+02 -.246E+02 -.423E+02 -.138E+01 0.126E+01 0.266E+01 -.349E-05 -.309E-04 -.279E-04
-.462E+02 0.586E+01 -.298E+02 0.483E+02 -.569E+01 0.323E+02 -.198E+01 -.331E+00 -.244E+01 0.115E-04 -.859E-05 0.245E-04
0.518E+02 -.140E+02 -.115E+02 -.550E+02 0.145E+02 0.113E+02 0.317E+01 -.476E+00 0.160E+00 -.379E-04 0.144E-05 0.347E-04
-.587E+01 -.229E+02 -.494E+02 0.714E+01 0.240E+02 0.522E+02 -.122E+01 -.120E+01 -.273E+01 0.102E-04 0.232E-04 0.507E-04
0.471E+01 -.309E+02 0.282E+02 -.294E+01 0.341E+02 -.326E+02 -.183E+01 -.271E+01 0.407E+01 0.711E-05 0.209E-04 0.333E-04
-.267E+01 -.316E+02 0.447E+02 0.213E+01 0.332E+02 -.475E+02 0.349E+00 -.161E+01 0.282E+01 0.141E-04 0.414E-04 -.444E-04
-.401E+02 -.329E+02 -.194E+02 0.423E+02 0.343E+02 0.212E+02 -.213E+01 -.149E+01 -.179E+01 0.452E-05 0.323E-04 0.136E-04
0.253E+02 -.208E+02 -.563E+01 -.277E+02 0.183E+02 0.994E+01 0.198E+01 0.272E+01 -.407E+01 0.129E-04 0.412E-04 0.156E-04
-----------------------------------------------------------------------------------------------
-.105E+01 -.124E+02 -.154E+02 -.284E-13 0.249E-13 -.977E-13 0.106E+01 0.124E+02 0.154E+02 -.272E-05 -.430E-03 0.207E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70554 2.19009 4.84256 0.015433 0.036120 0.082893
5.50262 4.63532 4.03344 0.148190 -0.014074 -0.115774
3.31466 3.55312 6.74652 -0.012558 -0.168625 0.070523
3.67837 5.87924 5.50576 0.099525 0.095850 -0.271149
3.32410 2.24911 5.73729 -0.074298 -0.068181 0.020383
5.99216 3.13099 4.43182 0.009909 -0.117043 0.049073
2.98305 5.16066 6.80064 0.032140 -0.106907 -0.049776
5.01205 6.10318 4.55568 0.132333 -0.105966 0.095147
3.27097 1.03503 6.59333 -0.001551 0.005424 -0.046909
2.16043 2.33654 4.80183 0.073762 -0.018577 0.059761
6.62474 2.54486 3.22975 0.054076 -0.123093 -0.005271
6.92336 3.27259 5.58260 0.077723 -0.161929 0.070055
1.51836 5.38195 6.72358 -0.072368 0.021202 -0.034373
3.54657 5.71259 8.05611 0.054401 -0.010846 0.066224
3.48336 8.14194 4.20116 -0.066228 0.554929 -0.265948
4.82166 6.84341 3.29061 -0.197788 0.000657 0.025139
6.02350 6.79579 5.40189 0.081759 -0.062181 0.006966
3.21537 7.75879 4.77599 -0.354461 0.243241 0.243037
-----------------------------------------------------------------------------------
total drift: 0.002931 0.011857 -0.020271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9775525493 eV
energy without entropy= -90.9930613029 energy(sigma->0) = -90.98272213
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.968 0.005 4.211
2 1.237 2.984 0.005 4.226
3 1.237 2.971 0.005 4.214
4 1.234 2.982 0.005 4.221
5 0.672 0.953 0.301 1.926
6 0.674 0.966 0.311 1.951
7 0.674 0.963 0.311 1.947
8 0.674 0.957 0.307 1.938
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.162 0.001 0.000 0.163
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.002 0.000 0.161
--------------------------------------------------
tot 9.18 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.755
User time (sec): 158.783
System time (sec): 0.972
Elapsed time (sec): 159.910
Maximum memory used (kb): 890140.
Average memory used (kb): N/A
Minor page faults: 178605
Major page faults: 0
Voluntary context switches: 4687