iterations/neb0_image06_iter296_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 10:19:00
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 0.462 0.278 0.490- 5 1.64 6 1.65
2 0.593 0.499 0.554- 6 1.64 8 1.66
3 0.231 0.352 0.627- 7 1.65 5 1.66
4 0.335 0.576 0.532- 7 1.65 8 1.75
5 0.318 0.231 0.554- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.608 0.354 0.479- 12 1.48 11 1.50 2 1.64 1 1.65
7 0.266 0.508 0.666- 14 1.48 13 1.51 3 1.65 4 1.65
8 0.497 0.609 0.475- 16 1.46 17 1.53 2 1.66 4 1.75
9 0.346 0.136 0.664- 5 1.48
10 0.240 0.172 0.442- 5 1.49
11 0.634 0.384 0.335- 6 1.50
12 0.715 0.274 0.544- 6 1.48
13 0.142 0.577 0.718- 7 1.51
14 0.376 0.522 0.765- 7 1.48
15 0.417 0.768 0.458-
16 0.475 0.587 0.332- 8 1.46
17 0.602 0.721 0.469- 8 1.53
18 0.353 0.727 0.428-
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)
0.461701550 0.278315980 0.490035980
0.592589760 0.498566560 0.554065330
0.230662330 0.351538660 0.626782950
0.335297910 0.575769940 0.532300750
0.318495290 0.230683960 0.554119610
0.607889490 0.353648190 0.479188130
0.266150900 0.507647920 0.665780720
0.497431800 0.609378090 0.474552960
0.345649930 0.135551880 0.663625470
0.240417400 0.171949570 0.442074250
0.633737640 0.384440860 0.334773170
0.715250300 0.273945860 0.543661870
0.141824310 0.576860010 0.717767470
0.375872880 0.521691930 0.764677980
0.416925950 0.767566450 0.458262860
0.475332680 0.586917610 0.331697990
0.601974520 0.720613890 0.469226040
0.352881550 0.727430960 0.428464950
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)
0.46170155 0.27831598 0.49003598
0.59258976 0.49856656 0.55406533
0.23066233 0.35153866 0.62678295
0.33529791 0.57576994 0.53230075
0.31849529 0.23068396 0.55411961
0.60788949 0.35364819 0.47918813
0.26615090 0.50764792 0.66578072
0.49743180 0.60937809 0.47455296
0.34564993 0.13555188 0.66362547
0.24041740 0.17194957 0.44207425
0.63373764 0.38444086 0.33477317
0.71525030 0.27394586 0.54366187
0.14182431 0.57686001 0.71776747
0.37587288 0.52169193 0.76467798
0.41692595 0.76756645 0.45826286
0.47533268 0.58691761 0.33169799
0.60197452 0.72061389 0.46922604
0.35288155 0.72743096 0.42846495
position of ions in cartesian coordinates (Angst):
4.61701550 2.78315980 4.90035980
5.92589760 4.98566560 5.54065330
2.30662330 3.51538660 6.26782950
3.35297910 5.75769940 5.32300750
3.18495290 2.30683960 5.54119610
6.07889490 3.53648190 4.79188130
2.66150900 5.07647920 6.65780720
4.97431800 6.09378090 4.74552960
3.45649930 1.35551880 6.63625470
2.40417400 1.71949570 4.42074250
6.33737640 3.84440860 3.34773170
7.15250300 2.73945860 5.43661870
1.41824310 5.76860010 7.17767470
3.75872880 5.21691930 7.64677980
4.16925950 7.67566450 4.58262860
4.75332680 5.86917610 3.31697990
6.01974520 7.20613890 4.69226040
3.52881550 7.27430960 4.28464950
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
Maximum index for augmentation-charges 4064 (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) : 0.3756257E+03 (-0.1433286E+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 = 1209.34100735
-Hartree energ DENC = -3000.64378285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87482698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00128922
eigenvalues EBANDS = -266.67245000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.62570869 eV
energy without entropy = 375.62441947 energy(sigma->0) = 375.62527895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3708231E+03 (-0.3588350E+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 = 1209.34100735
-Hartree energ DENC = -3000.64378285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87482698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00594831
eigenvalues EBANDS = -637.50023308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.80258470 eV
energy without entropy = 4.79663639 energy(sigma->0) = 4.80060193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9915794E+02 (-0.9876087E+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 = 1209.34100735
-Hartree energ DENC = -3000.64378285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87482698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721334
eigenvalues EBANDS = -736.67943636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.35535355 eV
energy without entropy = -94.38256689 energy(sigma->0) = -94.36442467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4600073E+01 (-0.4581154E+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 = 1209.34100735
-Hartree energ DENC = -3000.64378285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87482698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02428502
eigenvalues EBANDS = -741.27658145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.95542696 eV
energy without entropy = -98.97971198 energy(sigma->0) = -98.96352197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9329211E-01 (-0.9323684E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6627721 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3000.64378285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.87482698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02433252
eigenvalues EBANDS = -741.36992105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.04871907 eV
energy without entropy = -99.07305158 energy(sigma->0) = -99.05682990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8365422E+01 (-0.2972201E+01)
number of electron 50.0000025 magnetization
augmentation part 2.0903527 magnetization
Broyden mixing:
rms(total) = 0.11593E+01 rms(broyden)= 0.11589E+01
rms(prec ) = 0.12926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
1.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3102.00874202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.43486030
PAW double counting = 3110.66691157 -3048.98141177
entropy T*S EENTRO = 0.01673256
eigenvalues EBANDS = -636.78780612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68329694 eV
energy without entropy = -90.70002951 energy(sigma->0) = -90.68887447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8172358E+00 (-0.1722462E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0076970 magnetization
Broyden mixing:
rms(total) = 0.48129E+00 rms(broyden)= 0.48122E+00
rms(prec ) = 0.58969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1194 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3128.31267809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41004893
PAW double counting = 4731.45804733 -4669.85083989
entropy T*S EENTRO = 0.01839153
eigenvalues EBANDS = -611.56518949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86606114 eV
energy without entropy = -89.88445267 energy(sigma->0) = -89.87219165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3954971E+00 (-0.5786213E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0320526 magnetization
Broyden mixing:
rms(total) = 0.16075E+00 rms(broyden)= 0.16073E+00
rms(prec ) = 0.22637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1855 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3144.99720262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64227493
PAW double counting = 5484.24572560 -5422.62488503
entropy T*S EENTRO = 0.02050811
eigenvalues EBANDS = -595.73314361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47056407 eV
energy without entropy = -89.49107218 energy(sigma->0) = -89.47740011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9429728E-01 (-0.1304166E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0316632 magnetization
Broyden mixing:
rms(total) = 0.44297E-01 rms(broyden)= 0.44277E-01
rms(prec ) = 0.91367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
2.3454 1.0790 1.0790 1.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3161.91653778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62938421
PAW double counting = 5774.43468130 -5712.86563782
entropy T*S EENTRO = 0.02048332
eigenvalues EBANDS = -579.65479856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37626679 eV
energy without entropy = -89.39675011 energy(sigma->0) = -89.38309456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1101897E-01 (-0.3550539E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0230837 magnetization
Broyden mixing:
rms(total) = 0.29697E-01 rms(broyden)= 0.29688E-01
rms(prec ) = 0.58227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
2.4776 2.4776 0.9486 1.1375 1.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3170.46827676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95473344
PAW double counting = 5787.76937065 -5726.20883744
entropy T*S EENTRO = 0.02061648
eigenvalues EBANDS = -571.40901272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36524781 eV
energy without entropy = -89.38586429 energy(sigma->0) = -89.37211997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2962264E-02 (-0.1088659E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0286365 magnetization
Broyden mixing:
rms(total) = 0.16745E-01 rms(broyden)= 0.16735E-01
rms(prec ) = 0.33856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.6491 2.2181 1.0651 1.0651 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3173.99876990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96042228
PAW double counting = 5710.68792306 -5649.08768459
entropy T*S EENTRO = 0.02132776
eigenvalues EBANDS = -567.92758722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36821008 eV
energy without entropy = -89.38953783 energy(sigma->0) = -89.37531933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1619476E-02 (-0.3331011E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0249538 magnetization
Broyden mixing:
rms(total) = 0.99312E-02 rms(broyden)= 0.99271E-02
rms(prec ) = 0.23461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
3.0013 2.5028 1.6317 1.0799 1.0799 0.9575 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3176.34239911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04788200
PAW double counting = 5730.98566316 -5669.39036339
entropy T*S EENTRO = 0.02115331
eigenvalues EBANDS = -565.66792406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36982955 eV
energy without entropy = -89.39098286 energy(sigma->0) = -89.37688066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4602128E-02 (-0.3483607E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0278951 magnetization
Broyden mixing:
rms(total) = 0.10294E-01 rms(broyden)= 0.10290E-01
rms(prec ) = 0.16473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
3.3894 2.3293 2.3293 0.9337 1.1268 1.1268 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3177.93199723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03511582
PAW double counting = 5711.06127401 -5649.44801159
entropy T*S EENTRO = 0.02130796
eigenvalues EBANDS = -564.08827919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37443168 eV
energy without entropy = -89.39573964 energy(sigma->0) = -89.38153434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2614442E-02 (-0.1231724E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0260379 magnetization
Broyden mixing:
rms(total) = 0.33326E-02 rms(broyden)= 0.33280E-02
rms(prec ) = 0.80913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
4.4802 2.5857 2.1914 1.0577 1.0577 1.1234 1.1234 1.0192 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.03050462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06574679
PAW double counting = 5720.34959118 -5658.74155784
entropy T*S EENTRO = 0.02151912
eigenvalues EBANDS = -563.01799929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37704612 eV
energy without entropy = -89.39856524 energy(sigma->0) = -89.38421916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3038676E-02 (-0.5532898E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0258684 magnetization
Broyden mixing:
rms(total) = 0.38040E-02 rms(broyden)= 0.38023E-02
rms(prec ) = 0.61880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
5.6814 2.7088 2.2920 1.6725 0.9899 0.9899 1.0997 1.0997 0.9019 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.41653737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06026442
PAW double counting = 5720.34942835 -5658.74098850
entropy T*S EENTRO = 0.02157253
eigenvalues EBANDS = -562.62998277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38008480 eV
energy without entropy = -89.40165733 energy(sigma->0) = -89.38727564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2100824E-02 (-0.2020310E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0258182 magnetization
Broyden mixing:
rms(total) = 0.20873E-02 rms(broyden)= 0.20870E-02
rms(prec ) = 0.33672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
6.4155 2.9211 2.5072 1.9836 1.0464 1.0464 1.1172 1.1172 0.8986 1.0649
1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.56150538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05830369
PAW double counting = 5723.65032589 -5662.04282274
entropy T*S EENTRO = 0.02155141
eigenvalues EBANDS = -562.48419704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38218563 eV
energy without entropy = -89.40373703 energy(sigma->0) = -89.38936943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1266936E-02 (-0.2701268E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0264507 magnetization
Broyden mixing:
rms(total) = 0.19578E-02 rms(broyden)= 0.19562E-02
rms(prec ) = 0.26158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
6.9608 3.5814 2.5867 2.0644 1.5182 1.0397 1.0397 1.1037 1.1037 0.9153
0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.49583912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05082414
PAW double counting = 5722.42511815 -5660.81688138
entropy T*S EENTRO = 0.02153114
eigenvalues EBANDS = -562.54436403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38345256 eV
energy without entropy = -89.40498370 energy(sigma->0) = -89.39062961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2848706E-03 (-0.2641829E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0263700 magnetization
Broyden mixing:
rms(total) = 0.10945E-02 rms(broyden)= 0.10944E-02
rms(prec ) = 0.14200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0084
7.3798 3.8775 2.6216 2.2514 1.6132 1.0978 1.0978 1.0735 1.0735 1.0945
1.0945 0.9522 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.50118682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05090185
PAW double counting = 5722.65211365 -5661.04431560
entropy T*S EENTRO = 0.02155472
eigenvalues EBANDS = -562.53896377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38373743 eV
energy without entropy = -89.40529216 energy(sigma->0) = -89.39092234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.1653064E-03 (-0.4384487E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0262241 magnetization
Broyden mixing:
rms(total) = 0.39111E-03 rms(broyden)= 0.38943E-03
rms(prec ) = 0.55569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
7.5364 4.3248 2.5305 2.5305 1.8067 1.0867 1.0867 1.1082 1.1082 1.0022
1.0022 1.0850 0.9698 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.48033431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05034749
PAW double counting = 5722.69150177 -5661.08356708
entropy T*S EENTRO = 0.02157403
eigenvalues EBANDS = -562.55958319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38390274 eV
energy without entropy = -89.40547677 energy(sigma->0) = -89.39109408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4607848E-04 (-0.3634928E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0261929 magnetization
Broyden mixing:
rms(total) = 0.36577E-03 rms(broyden)= 0.36571E-03
rms(prec ) = 0.48439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.8740 4.5386 2.6549 2.6549 1.9452 1.1367 1.1367 1.3355 1.0661 1.0661
1.1242 1.1242 0.9486 0.9486 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.47338170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05011258
PAW double counting = 5722.56937967 -5660.96140235
entropy T*S EENTRO = 0.02156970
eigenvalues EBANDS = -562.56638525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38394882 eV
energy without entropy = -89.40551851 energy(sigma->0) = -89.39113872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.2778938E-04 (-0.3214502E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0261582 magnetization
Broyden mixing:
rms(total) = 0.24715E-03 rms(broyden)= 0.24708E-03
rms(prec ) = 0.31901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.9223 4.7066 2.7349 2.6753 1.9829 1.8179 1.1348 1.1348 1.0831 1.0831
1.1052 1.1052 0.9765 0.9765 0.9074 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.47813340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05046770
PAW double counting = 5722.49928967 -5660.89131783
entropy T*S EENTRO = 0.02156395
eigenvalues EBANDS = -562.56200524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38397661 eV
energy without entropy = -89.40554056 energy(sigma->0) = -89.39116459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1187426E-04 (-0.2640367E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0262103 magnetization
Broyden mixing:
rms(total) = 0.11830E-03 rms(broyden)= 0.11805E-03
rms(prec ) = 0.15579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9764
7.9405 4.7543 2.7888 2.7888 1.8966 1.8966 1.1731 1.1731 1.0927 1.0927
1.0880 1.0880 1.0210 1.0210 0.9778 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.47062849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05001816
PAW double counting = 5722.28644849 -5660.67832770
entropy T*S EENTRO = 0.02156093
eigenvalues EBANDS = -562.56921840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38398848 eV
energy without entropy = -89.40554941 energy(sigma->0) = -89.39117546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1782041E-05 (-0.7542045E-07)
number of electron 50.0000026 magnetization
augmentation part 2.0262103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1209.34100735
-Hartree energ DENC = -3179.46986067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04995625
PAW double counting = 5722.26785181 -5660.65973473
entropy T*S EENTRO = 0.02156357
eigenvalues EBANDS = -562.56992504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38399026 eV
energy without entropy = -89.40555383 energy(sigma->0) = -89.39117812
--------------------------------------------------------------------------------------------------------
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 -79.6600 2 -79.5108 3 -79.6387 4 -79.3336 5 -93.1166
6 -93.0562 7 -93.0277 8 -93.3376 9 -39.5923 10 -39.7130
11 -39.5112 12 -39.8041 13 -39.7746 14 -39.4764 15 -41.8099
16 -39.5960 17 -39.6403 18 -41.8409
E-fermi : -5.6043 XC(G=0): -2.5435 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.7616 2.00000
3 -23.5075 2.00000
4 -22.9996 2.00000
5 -14.2336 2.00000
6 -13.5333 2.00000
7 -12.6196 2.00000
8 -11.3802 2.00000
9 -10.5784 2.00000
10 -10.1040 2.00000
11 -9.7352 2.00000
12 -9.4324 2.00000
13 -9.0224 2.00000
14 -8.6170 2.00000
15 -8.4742 2.00000
16 -8.1195 2.00000
17 -7.8432 2.00000
18 -7.7066 2.00000
19 -7.2158 2.00000
20 -7.0761 2.00000
21 -6.6480 2.00000
22 -6.4205 2.00000
23 -6.3101 2.00001
24 -5.9303 2.04338
25 -5.7562 1.95772
26 -0.2581 0.00000
27 0.1146 0.00000
28 0.4735 0.00000
29 0.4960 0.00000
30 0.8035 0.00000
31 1.0311 0.00000
32 1.2948 0.00000
33 1.5712 0.00000
34 1.6793 0.00000
35 1.7979 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.7622 2.00000
3 -23.5079 2.00000
4 -23.0001 2.00000
5 -14.2337 2.00000
6 -13.5335 2.00000
7 -12.6199 2.00000
8 -11.3804 2.00000
9 -10.5785 2.00000
10 -10.1044 2.00000
11 -9.7357 2.00000
12 -9.4305 2.00000
13 -9.0283 2.00000
14 -8.6178 2.00000
15 -8.4746 2.00000
16 -8.1167 2.00000
17 -7.8447 2.00000
18 -7.7071 2.00000
19 -7.2158 2.00000
20 -7.0765 2.00000
21 -6.6491 2.00000
22 -6.4230 2.00000
23 -6.3098 2.00001
24 -5.9314 2.04287
25 -5.7572 1.96085
26 -0.2376 0.00000
27 0.1645 0.00000
28 0.3959 0.00000
29 0.6507 0.00000
30 0.8179 0.00000
31 0.9943 0.00000
32 1.2004 0.00000
33 1.5339 0.00000
34 1.5995 0.00000
35 1.7583 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2448 2.00000
2 -23.7620 2.00000
3 -23.5080 2.00000
4 -23.0001 2.00000
5 -14.2320 2.00000
6 -13.5367 2.00000
7 -12.6205 2.00000
8 -11.3755 2.00000
9 -10.5758 2.00000
10 -10.1090 2.00000
11 -9.7368 2.00000
12 -9.4389 2.00000
13 -9.0212 2.00000
14 -8.6203 2.00000
15 -8.4680 2.00000
16 -8.1141 2.00000
17 -7.8476 2.00000
18 -7.7071 2.00000
19 -7.2192 2.00000
20 -7.0781 2.00000
21 -6.6478 2.00000
22 -6.4190 2.00000
23 -6.3139 2.00001
24 -5.9342 2.04161
25 -5.7547 1.95328
26 -0.2206 0.00000
27 0.2386 0.00000
28 0.4720 0.00000
29 0.5662 0.00000
30 0.7927 0.00000
31 0.9855 0.00000
32 1.0827 0.00000
33 1.4065 0.00000
34 1.7064 0.00000
35 1.7405 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2446 2.00000
2 -23.7622 2.00000
3 -23.5080 2.00000
4 -23.0001 2.00000
5 -14.2338 2.00000
6 -13.5335 2.00000
7 -12.6198 2.00000
8 -11.3806 2.00000
9 -10.5788 2.00000
10 -10.1043 2.00000
11 -9.7358 2.00000
12 -9.4328 2.00000
13 -9.0226 2.00000
14 -8.6177 2.00000
15 -8.4748 2.00000
16 -8.1200 2.00000
17 -7.8438 2.00000
18 -7.7072 2.00000
19 -7.2161 2.00000
20 -7.0770 2.00000
21 -6.6489 2.00000
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23 -6.3118 2.00001
24 -5.9314 2.04288
25 -5.7577 1.96221
26 -0.2579 0.00000
27 0.1726 0.00000
28 0.4995 0.00000
29 0.6083 0.00000
30 0.6712 0.00000
31 0.9030 0.00000
32 1.3139 0.00000
33 1.5707 0.00000
34 1.5985 0.00000
35 1.7806 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.7622 2.00000
3 -23.5080 2.00000
4 -23.0000 2.00000
5 -14.2318 2.00000
6 -13.5367 2.00000
7 -12.6205 2.00000
8 -11.3752 2.00000
9 -10.5756 2.00000
10 -10.1091 2.00000
11 -9.7369 2.00000
12 -9.4367 2.00000
13 -9.0268 2.00000
14 -8.6205 2.00000
15 -8.4678 2.00000
16 -8.1109 2.00000
17 -7.8486 2.00000
18 -7.7064 2.00000
19 -7.2183 2.00000
20 -7.0773 2.00000
21 -6.6482 2.00000
22 -6.4204 2.00000
23 -6.3131 2.00001
24 -5.9345 2.04148
25 -5.7547 1.95336
26 -0.2135 0.00000
27 0.3676 0.00000
28 0.4011 0.00000
29 0.6063 0.00000
30 0.8549 0.00000
31 1.0304 0.00000
32 1.2143 0.00000
33 1.3080 0.00000
34 1.3880 0.00000
35 1.6598 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.7621 2.00000
3 -23.5080 2.00000
4 -23.0000 2.00000
5 -14.2320 2.00000
6 -13.5367 2.00000
7 -12.6204 2.00000
8 -11.3755 2.00000
9 -10.5758 2.00000
10 -10.1090 2.00000
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12 -9.4388 2.00000
13 -9.0210 2.00000
14 -8.6205 2.00000
15 -8.4681 2.00000
16 -8.1140 2.00000
17 -7.8474 2.00000
18 -7.7066 2.00000
19 -7.2189 2.00000
20 -7.0779 2.00000
21 -6.6479 2.00000
22 -6.4180 2.00000
23 -6.3147 2.00001
24 -5.9344 2.04153
25 -5.7557 1.95631
26 -0.2373 0.00000
27 0.3081 0.00000
28 0.5542 0.00000
29 0.6120 0.00000
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31 0.8486 0.00000
32 1.1390 0.00000
33 1.2979 0.00000
34 1.6314 0.00000
35 1.6776 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.7621 2.00000
3 -23.5079 2.00000
4 -23.0001 2.00000
5 -14.2337 2.00000
6 -13.5335 2.00000
7 -12.6199 2.00000
8 -11.3804 2.00000
9 -10.5785 2.00000
10 -10.1043 2.00000
11 -9.7360 2.00000
12 -9.4305 2.00000
13 -9.0282 2.00000
14 -8.6179 2.00000
15 -8.4746 2.00000
16 -8.1166 2.00000
17 -7.8446 2.00000
18 -7.7067 2.00000
19 -7.2157 2.00000
20 -7.0763 2.00000
21 -6.6490 2.00000
22 -6.4217 2.00000
23 -6.3108 2.00001
24 -5.9318 2.04268
25 -5.7581 1.96342
26 -0.2541 0.00000
27 0.2000 0.00000
28 0.4729 0.00000
29 0.6779 0.00000
30 0.8290 0.00000
31 0.9257 0.00000
32 1.3162 0.00000
33 1.4475 0.00000
34 1.5692 0.00000
35 1.6860 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2444 2.00000
2 -23.7618 2.00000
3 -23.5075 2.00000
4 -22.9997 2.00000
5 -14.2317 2.00000
6 -13.5365 2.00000
7 -12.6203 2.00000
8 -11.3749 2.00000
9 -10.5751 2.00000
10 -10.1087 2.00000
11 -9.7369 2.00000
12 -9.4361 2.00000
13 -9.0264 2.00000
14 -8.6202 2.00000
15 -8.4675 2.00000
16 -8.1104 2.00000
17 -7.8479 2.00000
18 -7.7057 2.00000
19 -7.2176 2.00000
20 -7.0767 2.00000
21 -6.6478 2.00000
22 -6.4188 2.00000
23 -6.3131 2.00001
24 -5.9343 2.04155
25 -5.7552 1.95482
26 -0.2380 0.00000
27 0.4304 0.00000
28 0.4508 0.00000
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30 0.9011 0.00000
31 0.9623 0.00000
32 1.2817 0.00000
33 1.3666 0.00000
34 1.4394 0.00000
35 1.5916 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
13.679 -16.760 -0.012 -0.026 -0.000 0.015 0.033 0.000
-16.760 20.566 0.016 0.034 0.000 -0.020 -0.043 -0.001
-0.012 0.016 -10.240 0.010 -0.056 12.648 -0.013 0.075
-0.026 0.034 0.010 -10.226 0.039 -0.013 12.629 -0.052
-0.000 0.000 -0.056 0.039 -10.356 0.075 -0.052 12.802
0.015 -0.020 12.648 -0.013 0.075 -15.541 0.018 -0.101
0.033 -0.043 -0.013 12.629 -0.052 0.018 -15.515 0.071
0.000 -0.001 0.075 -0.052 12.802 -0.101 0.071 -15.748
total augmentation occupancy for first ion, spin component: 1
3.021 0.580 0.045 0.090 -0.002 0.019 0.036 -0.001
0.580 0.139 0.040 0.085 0.001 0.008 0.016 -0.000
0.045 0.040 2.278 -0.034 0.125 0.280 -0.017 0.079
0.090 0.085 -0.034 2.256 -0.065 -0.017 0.262 -0.051
-0.002 0.001 0.125 -0.065 2.497 0.079 -0.051 0.437
0.019 0.008 0.280 -0.017 0.079 0.040 -0.005 0.023
0.036 0.016 -0.017 0.262 -0.051 -0.005 0.035 -0.014
-0.001 -0.000 0.079 -0.051 0.437 0.023 -0.014 0.085
------------------------ 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 784.83741 1027.46405 -602.96266 83.97689 -26.69252 -466.07625
Hartree 1350.23028 1534.42278 294.82684 50.13481 -25.53716 -306.19465
E(xc) -204.02989 -203.97728 -205.03984 0.03824 -0.05502 -0.35388
Local -2703.14013 -3127.17288 -286.07413 -131.04855 56.08680 761.17809
n-local 16.18779 13.92813 16.52749 0.38735 -0.34955 0.35599
augment 6.69829 7.27963 7.72620 -0.19784 -0.18751 0.37242
Kinetic 734.17886 744.07953 765.37642 -5.58393 -4.47832 12.20155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5043325 3.5570105 -2.0866259 -2.2930227 -1.2132638 1.4832726
in kB -12.0232714 5.6989616 -3.3431447 -3.6738289 -1.9438637 2.3764658
external PRESSURE = -3.2224849 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.171E+03 0.967E+02 0.430E+02 -.176E+03 -.108E+03 0.223E+00 0.489E+01 0.108E+02 0.619E-05 -.139E-03 0.921E-04
-.209E+03 -.754E+02 -.121E+03 0.223E+03 0.837E+02 0.148E+03 -.147E+02 -.831E+01 -.271E+02 -.360E-03 -.297E-04 -.376E-03
0.206E+03 0.878E+02 -.971E+02 -.229E+03 -.954E+02 0.103E+03 0.228E+02 0.755E+01 -.588E+01 0.266E-03 0.541E-04 0.187E-03
0.126E+03 -.145E+03 0.563E+02 -.137E+03 0.152E+03 -.736E+02 0.119E+02 -.624E+01 0.176E+02 0.196E-04 0.328E-03 -.717E-04
0.735E+02 0.171E+03 0.420E+01 -.740E+02 -.175E+03 -.337E+01 0.582E+00 0.411E+01 -.704E+00 -.176E-03 -.481E-03 0.851E-04
-.172E+03 0.910E+02 0.720E+02 0.174E+03 -.897E+02 -.733E+02 -.240E+01 -.174E+01 0.103E+01 0.410E-03 -.161E-04 -.178E-03
0.960E+02 -.841E+02 -.160E+03 -.928E+02 0.856E+02 0.163E+03 -.280E+01 -.130E+01 -.252E+01 0.280E-03 0.631E-03 -.696E-04
-.552E+02 -.149E+03 0.824E+02 0.612E+02 0.146E+03 -.899E+02 -.648E+01 0.189E+01 0.763E+01 -.611E-03 0.212E-03 -.667E-04
-.906E+00 0.421E+02 -.349E+02 0.154E+01 -.444E+02 0.374E+02 -.590E+00 0.204E+01 -.243E+01 -.891E-05 -.532E-04 0.211E-04
0.305E+02 0.310E+02 0.343E+02 -.322E+02 -.323E+02 -.366E+02 0.165E+01 0.126E+01 0.243E+01 0.192E-04 -.445E-04 -.748E-05
-.259E+02 0.328E+01 0.521E+02 0.264E+02 -.293E+01 -.549E+02 -.512E+00 -.687E+00 0.300E+01 0.845E-05 -.284E-05 -.398E-04
-.422E+02 0.294E+02 -.130E+02 0.445E+02 -.312E+02 0.144E+02 -.234E+01 0.171E+01 -.140E+01 0.126E-04 0.642E-05 0.836E-06
0.393E+02 -.253E+02 -.269E+02 -.415E+02 0.264E+02 0.276E+02 0.248E+01 -.139E+01 -.111E+01 0.317E-04 0.239E-04 0.487E-04
-.168E+02 -.127E+02 -.545E+02 0.191E+02 0.128E+02 0.570E+02 -.239E+01 -.356E+00 -.203E+01 -.155E-04 0.419E-04 0.268E-04
-.799E+01 -.506E+02 0.601E+01 0.978E+01 0.543E+02 -.536E+01 -.290E+01 -.289E+01 -.151E+01 -.239E-04 -.242E-04 0.649E-05
-.143E+01 -.108E+02 0.590E+02 0.103E+01 0.994E+01 -.627E+02 0.514E+00 0.439E+00 0.323E+01 -.321E-04 0.402E-04 -.335E-05
-.346E+02 -.412E+02 0.892E+01 0.360E+02 0.432E+02 -.852E+01 -.213E+01 -.195E+01 0.244E+00 -.875E-04 0.226E-04 -.339E-04
0.304E+02 -.337E+02 0.328E+02 -.336E+02 0.331E+02 -.342E+02 0.386E+01 0.186E+01 0.158E+01 0.120E-04 -.524E-04 0.425E-04
-----------------------------------------------------------------------------------------------
-.678E+01 -.911E+00 -.281E+01 -.142E-13 0.142E-13 -.497E-13 0.675E+01 0.892E+00 0.281E+01 -.249E-03 0.517E-03 -.336E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61702 2.78316 4.90036 0.080396 -0.136055 -0.050693
5.92590 4.98567 5.54065 -0.032064 0.029374 0.080574
2.30662 3.51539 6.26783 0.100482 -0.036650 -0.089627
3.35298 5.75770 5.32301 0.877918 0.104148 0.282325
3.18495 2.30684 5.54120 0.003714 0.051532 0.130193
6.07889 3.53648 4.79188 -0.172976 -0.486295 -0.251585
2.66151 5.07648 6.65781 0.400036 0.202738 -0.003542
4.97432 6.09378 4.74553 -0.493897 -0.311129 0.108661
3.45650 1.35552 6.63625 0.041542 -0.307095 0.069751
2.40417 1.71950 4.42074 -0.095233 0.042065 0.070170
6.33738 3.84441 3.34773 0.069408 -0.332247 0.121247
7.15250 2.73946 5.43662 -0.031315 -0.023573 0.026627
1.41824 5.76860 7.17767 0.295678 -0.241741 -0.442400
3.75873 5.21692 7.64678 -0.088443 -0.276914 0.451813
4.16926 7.67566 4.58263 -1.106867 0.783999 -0.863571
4.75333 5.86918 3.31698 0.111119 -0.404861 -0.456485
6.01975 7.20614 4.69226 -0.691168 0.104938 0.648121
3.52882 7.27431 4.28465 0.731669 1.237764 0.168420
-----------------------------------------------------------------------------------
total drift: -0.026475 -0.018550 -0.000521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3839902621 eV
energy without entropy= -89.4055538294 energy(sigma->0) = -89.39117812
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.217
2 1.251 2.946 0.008 4.205
3 1.241 2.955 0.006 4.202
4 1.245 2.934 0.005 4.184
5 0.673 0.952 0.303 1.927
6 0.677 0.963 0.308 1.948
7 0.672 0.957 0.299 1.928
8 0.663 0.922 0.291 1.876
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.148 0.001 0.000 0.148
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.156 0.001 0.000 0.157
17 0.147 0.001 0.000 0.147
18 0.143 0.002 0.000 0.145
--------------------------------------------------
tot 9.17 15.62 1.22 26.01
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.416
User time (sec): 156.580
System time (sec): 0.836
Elapsed time (sec): 157.610
Maximum memory used (kb): 888932.
Average memory used (kb): N/A
Minor page faults: 114133
Major page faults: 0
Voluntary context switches: 4108