./iterations/neb0_image07_iter172_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 04:30:42
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 0.241 0.494- 6 1.64 5 1.64
2 0.599 0.464 0.418- 6 1.64 8 1.65
3 0.304 0.348 0.683- 7 1.65 5 1.65
4 0.354 0.544 0.508- 7 1.64 8 1.66
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.291 0.510 0.656- 13 1.48 14 1.48 4 1.64 3 1.65
8 0.496 0.592 0.438- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.344 0.100 0.662- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.664 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.584 0.758- 7 1.48
15 0.348 0.899 0.495- 18 0.75
16 0.459 0.650 0.306- 8 1.49
17 0.563 0.692 0.526- 8 1.49
18 0.316 0.840 0.528- 15 0.75
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)
0.471272820 0.240773360 0.493567140
0.598960220 0.464283320 0.418455400
0.304298500 0.347789420 0.682919750
0.353537710 0.544145580 0.507816480
0.332300780 0.222099630 0.579246720
0.616118860 0.304187610 0.451617530
0.291088920 0.510273770 0.655613630
0.496197220 0.591843750 0.437791810
0.344086000 0.100069230 0.662491650
0.222155130 0.213489230 0.479473590
0.664175770 0.237299510 0.328025000
0.712664020 0.282475930 0.563912030
0.147936150 0.548967270 0.656830850
0.368795490 0.584309470 0.758058480
0.347856260 0.899348620 0.495318140
0.459420940 0.649680700 0.305621900
0.562970330 0.691604450 0.526313240
0.316250860 0.839876970 0.527984500
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)
0.47127282 0.24077336 0.49356714
0.59896022 0.46428332 0.41845540
0.30429850 0.34778942 0.68291975
0.35353771 0.54414558 0.50781648
0.33230078 0.22209963 0.57924672
0.61611886 0.30418761 0.45161753
0.29108892 0.51027377 0.65561363
0.49619722 0.59184375 0.43779181
0.34408600 0.10006923 0.66249165
0.22215513 0.21348923 0.47947359
0.66417577 0.23729951 0.32802500
0.71266402 0.28247593 0.56391203
0.14793615 0.54896727 0.65683085
0.36879549 0.58430947 0.75805848
0.34785626 0.89934862 0.49531814
0.45942094 0.64968070 0.30562190
0.56297033 0.69160445 0.52631324
0.31625086 0.83987697 0.52798450
position of ions in cartesian coordinates (Angst):
4.71272820 2.40773360 4.93567140
5.98960220 4.64283320 4.18455400
3.04298500 3.47789420 6.82919750
3.53537710 5.44145580 5.07816480
3.32300780 2.22099630 5.79246720
6.16118860 3.04187610 4.51617530
2.91088920 5.10273770 6.55613630
4.96197220 5.91843750 4.37791810
3.44086000 1.00069230 6.62491650
2.22155130 2.13489230 4.79473590
6.64175770 2.37299510 3.28025000
7.12664020 2.82475930 5.63912030
1.47936150 5.48967270 6.56830850
3.68795490 5.84309470 7.58058480
3.47856260 8.99348620 4.95318140
4.59420940 6.49680700 3.05621900
5.62970330 6.91604450 5.26313240
3.16250860 8.39876970 5.27984500
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710881E+03 (-0.1431954E+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 = 1106.39717197
-Hartree energ DENC = -2898.28061759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15280322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00012157
eigenvalues EBANDS = -269.90618623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.08811093 eV
energy without entropy = 371.08798936 energy(sigma->0) = 371.08807041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678879E+03 (-0.3552486E+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 = 1106.39717197
-Hartree energ DENC = -2898.28061759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15280322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00489192
eigenvalues EBANDS = -637.79889987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20016764 eV
energy without entropy = 3.19527572 energy(sigma->0) = 3.19853700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9956876E+02 (-0.9925111E+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 = 1106.39717197
-Hartree energ DENC = -2898.28061759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15280322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01493047
eigenvalues EBANDS = -737.37770043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36859436 eV
energy without entropy = -96.38352483 energy(sigma->0) = -96.37357118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4661583E+01 (-0.4649219E+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 = 1106.39717197
-Hartree energ DENC = -2898.28061759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15280322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776185
eigenvalues EBANDS = -742.04211476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03017732 eV
energy without entropy = -101.04793917 energy(sigma->0) = -101.03609793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9605700E-01 (-0.9598623E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6886543 magnetization
Broyden mixing:
rms(total) = 0.22588E+01 rms(broyden)= 0.22579E+01
rms(prec ) = 0.27601E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -2898.28061759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15280322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01749660
eigenvalues EBANDS = -742.13790650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12623431 eV
energy without entropy = -101.14373091 energy(sigma->0) = -101.13206651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8572773E+01 (-0.3049834E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1222062 magnetization
Broyden mixing:
rms(total) = 0.11855E+01 rms(broyden)= 0.11851E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -2999.33927649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94294338
PAW double counting = 3144.41816400 -3082.78759570
entropy T*S EENTRO = 0.02209614
eigenvalues EBANDS = -637.84211614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55346163 eV
energy without entropy = -92.57555778 energy(sigma->0) = -92.56082701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8496981E+00 (-0.1723811E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0362995 magnetization
Broyden mixing:
rms(total) = 0.47822E+00 rms(broyden)= 0.47815E+00
rms(prec ) = 0.58165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1127 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3025.66344540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10335823
PAW double counting = 4845.35963442 -4783.84841197
entropy T*S EENTRO = 0.01966265
eigenvalues EBANDS = -612.70688464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70376356 eV
energy without entropy = -91.72342620 energy(sigma->0) = -91.71031777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3698368E+00 (-0.5248831E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0554386 magnetization
Broyden mixing:
rms(total) = 0.16385E+00 rms(broyden)= 0.16383E+00
rms(prec ) = 0.22244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2004 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3041.12813711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38501702
PAW double counting = 5602.03425925 -5540.53236439
entropy T*S EENTRO = 0.01704475
eigenvalues EBANDS = -598.14206949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33392679 eV
energy without entropy = -91.35097154 energy(sigma->0) = -91.33960837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8104941E-01 (-0.1311676E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0579639 magnetization
Broyden mixing:
rms(total) = 0.42038E-01 rms(broyden)= 0.42017E-01
rms(prec ) = 0.84526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
2.4231 1.0991 1.0991 1.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3056.86059039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38277804
PAW double counting = 5902.25634284 -5840.80770355
entropy T*S EENTRO = 0.01660501
eigenvalues EBANDS = -583.27263250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25287737 eV
energy without entropy = -91.26948238 energy(sigma->0) = -91.25841238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) : 0.8310910E-02 (-0.4184917E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0475420 magnetization
Broyden mixing:
rms(total) = 0.29396E-01 rms(broyden)= 0.29385E-01
rms(prec ) = 0.52573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.4871 2.4871 0.9571 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3066.42180996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75589596
PAW double counting = 5916.03292897 -5854.59864233
entropy T*S EENTRO = 0.01719834
eigenvalues EBANDS = -574.06246060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24456646 eV
energy without entropy = -91.26176480 energy(sigma->0) = -91.25029924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4147446E-02 (-0.1147587E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0541435 magnetization
Broyden mixing:
rms(total) = 0.13418E-01 rms(broyden)= 0.13410E-01
rms(prec ) = 0.29194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
2.7671 1.8580 1.8580 0.9653 1.1775 1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3067.98180099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68100962
PAW double counting = 5839.14578014 -5777.66636535
entropy T*S EENTRO = 0.01734294
eigenvalues EBANDS = -572.47700343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24871391 eV
energy without entropy = -91.26605685 energy(sigma->0) = -91.25449489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2918916E-02 (-0.2553437E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0537953 magnetization
Broyden mixing:
rms(total) = 0.93315E-02 rms(broyden)= 0.93308E-02
rms(prec ) = 0.18530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
3.5496 2.5629 1.9998 0.9738 1.0195 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3070.88191030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78146573
PAW double counting = 5857.86567372 -5796.38574630
entropy T*S EENTRO = 0.01726881
eigenvalues EBANDS = -569.68070766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25163282 eV
energy without entropy = -91.26890163 energy(sigma->0) = -91.25738909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3813010E-02 (-0.1252784E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0529470 magnetization
Broyden mixing:
rms(total) = 0.51185E-02 rms(broyden)= 0.51169E-02
rms(prec ) = 0.95477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7553
3.8417 2.4990 2.0969 0.9313 1.1468 1.1468 1.1897 1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3072.48488938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78623762
PAW double counting = 5850.48449791 -5789.00032833
entropy T*S EENTRO = 0.01728231
eigenvalues EBANDS = -568.09056915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25544583 eV
energy without entropy = -91.27272815 energy(sigma->0) = -91.26120660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2723350E-02 (-0.4882919E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0528487 magnetization
Broyden mixing:
rms(total) = 0.30555E-02 rms(broyden)= 0.30539E-02
rms(prec ) = 0.59000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
5.1230 2.4819 2.4819 0.9115 1.0757 1.2240 1.2240 1.1386 1.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3072.98559132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79239337
PAW double counting = 5856.36654875 -5794.88375862
entropy T*S EENTRO = 0.01744371
eigenvalues EBANDS = -567.59752825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25816918 eV
energy without entropy = -91.27561290 energy(sigma->0) = -91.26398375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1825493E-02 (-0.2544615E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0519120 magnetization
Broyden mixing:
rms(total) = 0.31171E-02 rms(broyden)= 0.31161E-02
rms(prec ) = 0.46206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
5.8165 2.7184 2.2885 1.8484 1.1062 1.1062 0.9260 0.9260 1.1072 1.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.39272747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80337181
PAW double counting = 5862.06779093 -5800.58839294
entropy T*S EENTRO = 0.01744444
eigenvalues EBANDS = -567.19980462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25999468 eV
energy without entropy = -91.27743912 energy(sigma->0) = -91.26580949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1232224E-02 (-0.1536523E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0523222 magnetization
Broyden mixing:
rms(total) = 0.11798E-02 rms(broyden)= 0.11791E-02
rms(prec ) = 0.21193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
6.7473 3.1251 2.4733 2.0823 1.0714 1.0714 1.1611 1.1611 1.1237 0.9354
0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.31642836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79203027
PAW double counting = 5857.38793642 -5795.90733552
entropy T*S EENTRO = 0.01739990
eigenvalues EBANDS = -567.26715279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26122690 eV
energy without entropy = -91.27862680 energy(sigma->0) = -91.26702687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.6221430E-03 (-0.7113065E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0528240 magnetization
Broyden mixing:
rms(total) = 0.11349E-02 rms(broyden)= 0.11344E-02
rms(prec ) = 0.15782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0605
7.1631 3.5776 2.5369 2.3314 1.6885 1.1273 1.1273 1.1273 1.1273 0.9235
0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.25175867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78705376
PAW double counting = 5855.93462493 -5794.45289442
entropy T*S EENTRO = 0.01739387
eigenvalues EBANDS = -567.32859168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26184904 eV
energy without entropy = -91.27924291 energy(sigma->0) = -91.26764700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3013308E-03 (-0.4058290E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0526092 magnetization
Broyden mixing:
rms(total) = 0.57833E-03 rms(broyden)= 0.57782E-03
rms(prec ) = 0.76954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0898
7.4116 4.2504 2.6115 2.5504 1.8049 1.0717 1.0717 1.1654 1.1654 1.1061
1.1061 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.24904771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78762356
PAW double counting = 5856.45174738 -5794.97018686
entropy T*S EENTRO = 0.01741531
eigenvalues EBANDS = -567.33202521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26215037 eV
energy without entropy = -91.27956568 energy(sigma->0) = -91.26795548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6683688E-04 (-0.6325151E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0525595 magnetization
Broyden mixing:
rms(total) = 0.34691E-03 rms(broyden)= 0.34685E-03
rms(prec ) = 0.46031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
7.6582 4.3281 2.6539 2.3871 1.9414 1.1274 1.1274 1.1628 1.1628 1.0966
1.0966 0.9662 0.9264 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.24761573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78771533
PAW double counting = 5856.62606500 -5795.14442224
entropy T*S EENTRO = 0.01739702
eigenvalues EBANDS = -567.33367975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26221721 eV
energy without entropy = -91.27961423 energy(sigma->0) = -91.26801622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1800903E-04 (-0.6452528E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0524827 magnetization
Broyden mixing:
rms(total) = 0.28166E-03 rms(broyden)= 0.28123E-03
rms(prec ) = 0.37970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9726
7.6926 4.4243 2.6938 2.3470 1.9653 1.0632 1.0632 1.1274 1.1274 1.1423
1.1423 0.9306 0.9306 1.0218 0.9165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.25638235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78841073
PAW double counting = 5856.91550071 -5795.43399508
entropy T*S EENTRO = 0.01738800
eigenvalues EBANDS = -567.32548040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26223522 eV
energy without entropy = -91.27962322 energy(sigma->0) = -91.26803122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1389237E-04 (-0.1594826E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0525059 magnetization
Broyden mixing:
rms(total) = 0.13229E-03 rms(broyden)= 0.13225E-03
rms(prec ) = 0.18821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.9460 4.8601 2.8436 2.5906 1.9397 1.9397 1.1363 1.1363 1.1943 1.1943
1.1164 1.1164 0.8933 0.8933 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.25047991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78811166
PAW double counting = 5856.83174156 -5795.35022226
entropy T*S EENTRO = 0.01739979
eigenvalues EBANDS = -567.33112312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26224911 eV
energy without entropy = -91.27964890 energy(sigma->0) = -91.26804904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1197167E-04 (-0.2828567E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0525278 magnetization
Broyden mixing:
rms(total) = 0.16699E-03 rms(broyden)= 0.16684E-03
rms(prec ) = 0.21239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9746
7.9672 4.8879 2.8570 2.7107 1.9937 1.9937 0.9407 0.9407 0.8850 1.0955
1.0955 1.0766 1.0766 1.0704 1.0704 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.24662237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78789097
PAW double counting = 5856.79552110 -5795.31402321
entropy T*S EENTRO = 0.01740557
eigenvalues EBANDS = -567.33475631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26226108 eV
energy without entropy = -91.27966666 energy(sigma->0) = -91.26806294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8970869E-06 (-0.3741136E-07)
number of electron 49.9999973 magnetization
augmentation part 2.0525278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.39717197
-Hartree energ DENC = -3073.24844953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78795180
PAW double counting = 5856.80526349 -5795.32376324
entropy T*S EENTRO = 0.01739728
eigenvalues EBANDS = -567.33298496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26226198 eV
energy without entropy = -91.27965926 energy(sigma->0) = -91.26806107
--------------------------------------------------------------------------------------------------------
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 -79.7178 2 -79.7408 3 -79.6696 4 -79.7674 5 -93.1304
6 -93.1690 7 -93.1461 8 -93.2238 9 -39.6829 10 -39.6356
11 -39.6621 12 -39.6616 13 -39.7528 14 -39.7590 15 -40.5904
16 -39.7472 17 -39.6942 18 -40.5941
E-fermi : -5.7479 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8337 2.00000
3 -23.7622 2.00000
4 -23.2569 2.00000
5 -14.2104 2.00000
6 -13.1318 2.00000
7 -12.9057 2.00000
8 -11.0108 2.00000
9 -10.4067 2.00000
10 -9.6223 2.00000
11 -9.4121 2.00000
12 -9.3227 2.00000
13 -9.2101 2.00000
14 -9.0539 2.00000
15 -8.7420 2.00000
16 -8.6150 2.00000
17 -8.1356 2.00000
18 -7.7168 2.00000
19 -7.4794 2.00000
20 -7.2416 2.00000
21 -6.9845 2.00000
22 -6.9275 2.00000
23 -6.2658 2.00154
24 -6.1391 2.01837
25 -5.9043 1.97055
26 0.1963 0.00000
27 0.3416 0.00000
28 0.5314 0.00000
29 0.5623 0.00000
30 0.6934 0.00000
31 1.1909 0.00000
32 1.3870 0.00000
33 1.5070 0.00000
34 1.5757 0.00000
35 1.7573 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3617 2.00000
2 -23.8343 2.00000
3 -23.7627 2.00000
4 -23.2573 2.00000
5 -14.2106 2.00000
6 -13.1322 2.00000
7 -12.9061 2.00000
8 -11.0113 2.00000
9 -10.4054 2.00000
10 -9.6237 2.00000
11 -9.4116 2.00000
12 -9.3248 2.00000
13 -9.2115 2.00000
14 -9.0541 2.00000
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18 -7.7179 2.00000
19 -7.4805 2.00000
20 -7.2414 2.00000
21 -6.9856 2.00000
22 -6.9281 2.00000
23 -6.2662 2.00153
24 -6.1385 2.01854
25 -5.9098 1.98494
26 0.2961 0.00000
27 0.3292 0.00000
28 0.4722 0.00000
29 0.7026 0.00000
30 0.7690 0.00000
31 0.9911 0.00000
32 1.2957 0.00000
33 1.5014 0.00000
34 1.5829 0.00000
35 1.7118 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8343 2.00000
3 -23.7627 2.00000
4 -23.2574 2.00000
5 -14.2099 2.00000
6 -13.1339 2.00000
7 -12.9073 2.00000
8 -11.0110 2.00000
9 -10.3436 2.00000
10 -9.6687 2.00000
11 -9.5322 2.00000
12 -9.3551 2.00000
13 -9.2580 2.00000
14 -8.8397 2.00000
15 -8.7354 2.00000
16 -8.6155 2.00000
17 -8.1689 2.00000
18 -7.7168 2.00000
19 -7.4781 2.00000
20 -7.2366 2.00000
21 -6.9918 2.00000
22 -6.9371 2.00000
23 -6.2644 2.00159
24 -6.1398 2.01817
25 -5.9055 1.97374
26 0.2613 0.00000
27 0.3165 0.00000
28 0.4624 0.00000
29 0.5687 0.00000
30 0.9346 0.00000
31 0.9613 0.00000
32 1.3391 0.00000
33 1.5966 0.00000
34 1.7294 0.00000
35 1.8545 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3617 2.00000
2 -23.8343 2.00000
3 -23.7626 2.00000
4 -23.2574 2.00000
5 -14.2106 2.00000
6 -13.1321 2.00000
7 -12.9060 2.00000
8 -11.0114 2.00000
9 -10.4067 2.00000
10 -9.6229 2.00000
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12 -9.3233 2.00000
13 -9.2108 2.00000
14 -9.0545 2.00000
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17 -8.1364 2.00000
18 -7.7176 2.00000
19 -7.4801 2.00000
20 -7.2425 2.00000
21 -6.9839 2.00000
22 -6.9284 2.00000
23 -6.2681 2.00146
24 -6.1392 2.01834
25 -5.9057 1.97435
26 0.2341 0.00000
27 0.4346 0.00000
28 0.5169 0.00000
29 0.6623 0.00000
30 0.6967 0.00000
31 0.8159 0.00000
32 1.3460 0.00000
33 1.4573 0.00000
34 1.7331 0.00000
35 1.7878 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8344 2.00000
3 -23.7626 2.00000
4 -23.2573 2.00000
5 -14.2099 2.00000
6 -13.1341 2.00000
7 -12.9072 2.00000
8 -11.0108 2.00000
9 -10.3419 2.00000
10 -9.6687 2.00000
11 -9.5327 2.00000
12 -9.3560 2.00000
13 -9.2594 2.00000
14 -8.8389 2.00000
15 -8.7344 2.00000
16 -8.6162 2.00000
17 -8.1685 2.00000
18 -7.7170 2.00000
19 -7.4785 2.00000
20 -7.2358 2.00000
21 -6.9922 2.00000
22 -6.9368 2.00000
23 -6.2640 2.00160
24 -6.1387 2.01850
25 -5.9103 1.98623
26 0.2815 0.00000
27 0.3694 0.00000
28 0.4597 0.00000
29 0.6775 0.00000
30 0.9480 0.00000
31 1.0254 0.00000
32 1.3496 0.00000
33 1.4181 0.00000
34 1.5427 0.00000
35 1.6655 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8342 2.00000
3 -23.7627 2.00000
4 -23.2574 2.00000
5 -14.2099 2.00000
6 -13.1339 2.00000
7 -12.9073 2.00000
8 -11.0109 2.00000
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10 -9.6687 2.00000
11 -9.5324 2.00000
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13 -9.2582 2.00000
14 -8.8397 2.00000
15 -8.7355 2.00000
16 -8.6149 2.00000
17 -8.1691 2.00000
18 -7.7168 2.00000
19 -7.4781 2.00000
20 -7.2367 2.00000
21 -6.9906 2.00000
22 -6.9370 2.00000
23 -6.2660 2.00153
24 -6.1393 2.01833
25 -5.9061 1.97557
26 0.2276 0.00000
27 0.3464 0.00000
28 0.5300 0.00000
29 0.6339 0.00000
30 0.9310 0.00000
31 1.1135 0.00000
32 1.2586 0.00000
33 1.4112 0.00000
34 1.4627 0.00000
35 1.7529 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8343 2.00000
3 -23.7625 2.00000
4 -23.2575 2.00000
5 -14.2107 2.00000
6 -13.1322 2.00000
7 -12.9060 2.00000
8 -11.0114 2.00000
9 -10.4052 2.00000
10 -9.6239 2.00000
11 -9.4116 2.00000
12 -9.3248 2.00000
13 -9.2117 2.00000
14 -9.0543 2.00000
15 -8.7413 2.00000
16 -8.6153 2.00000
17 -8.1362 2.00000
18 -7.7176 2.00000
19 -7.4806 2.00000
20 -7.2416 2.00000
21 -6.9845 2.00000
22 -6.9280 2.00000
23 -6.2675 2.00148
24 -6.1377 2.01879
25 -5.9109 1.98764
26 0.2632 0.00000
27 0.3943 0.00000
28 0.4930 0.00000
29 0.7137 0.00000
30 0.9266 0.00000
31 0.9915 0.00000
32 1.2037 0.00000
33 1.3435 0.00000
34 1.6340 0.00000
35 1.6785 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3612 2.00000
2 -23.8339 2.00000
3 -23.7623 2.00000
4 -23.2570 2.00000
5 -14.2098 2.00000
6 -13.1338 2.00000
7 -12.9070 2.00000
8 -11.0105 2.00000
9 -10.3415 2.00000
10 -9.6684 2.00000
11 -9.5325 2.00000
12 -9.3555 2.00000
13 -9.2594 2.00000
14 -8.8384 2.00000
15 -8.7340 2.00000
16 -8.6153 2.00000
17 -8.1686 2.00000
18 -7.7165 2.00000
19 -7.4781 2.00000
20 -7.2350 2.00000
21 -6.9906 2.00000
22 -6.9359 2.00000
23 -6.2649 2.00157
24 -6.1373 2.01889
25 -5.9106 1.98676
26 0.2380 0.00000
27 0.3740 0.00000
28 0.5134 0.00000
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30 1.0838 0.00000
31 1.1803 0.00000
32 1.3534 0.00000
33 1.4396 0.00000
34 1.4775 0.00000
35 1.6221 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
13.688 -16.772 -0.022 -0.021 -0.005 0.028 0.027 0.006
-16.772 20.580 0.028 0.027 0.006 -0.035 -0.034 -0.007
-0.022 0.028 -10.242 0.012 -0.040 12.651 -0.017 0.053
-0.021 0.027 0.012 -10.254 0.062 -0.017 12.666 -0.083
-0.005 0.006 -0.040 0.062 -10.361 0.053 -0.083 12.810
0.028 -0.035 12.651 -0.017 0.053 -15.545 0.022 -0.072
0.027 -0.034 -0.017 12.666 -0.083 0.022 -15.566 0.112
0.006 -0.007 0.053 -0.083 12.810 -0.072 0.112 -15.759
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.079 0.071 0.015 0.032 0.029 0.006
0.583 0.140 0.071 0.069 0.014 0.014 0.013 0.002
0.079 0.071 2.253 -0.034 0.081 0.267 -0.019 0.055
0.071 0.069 -0.034 2.290 -0.120 -0.019 0.286 -0.084
0.015 0.014 0.081 -0.120 2.499 0.055 -0.084 0.431
0.032 0.014 0.267 -0.019 0.055 0.035 -0.006 0.016
0.029 0.013 -0.019 0.286 -0.084 -0.006 0.041 -0.024
0.006 0.002 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ 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 338.38866 1109.53332 -341.52693 -58.56547 -132.36777 -713.30667
Hartree 989.89235 1592.85445 490.50368 -46.13676 -86.31411 -463.21392
E(xc) -204.39636 -204.02265 -204.79486 0.07173 -0.16542 -0.64221
Local -1902.96896 -3264.30204 -738.61461 107.18418 212.55569 1152.37394
n-local 15.00446 14.86116 15.47301 -1.26295 0.53489 0.97642
augment 7.36362 7.03789 7.84319 0.08764 0.10564 0.75071
Kinetic 745.67595 734.16949 760.72035 -1.04200 5.73605 22.93372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5072138 -2.3353149 -2.8631263 0.3363615 0.0849821 -0.1280119
in kB -5.6191785 -3.7415886 -4.5872361 0.5389108 0.1361564 -0.2050977
external PRESSURE = -4.6493344 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.173E+03 0.624E+02 0.295E+02 -.182E+03 -.711E+02 0.177E+01 0.890E+01 0.882E+01 0.125E-03 -.693E-04 0.105E-04
-.187E+03 -.699E+02 0.113E+03 0.203E+03 0.764E+02 -.123E+03 -.163E+02 -.623E+01 0.104E+02 -.901E-04 0.103E-03 -.396E-04
0.988E+02 0.633E+02 -.214E+03 -.101E+03 -.706E+02 0.239E+03 0.264E+01 0.735E+01 -.246E+02 -.186E-03 -.622E-04 0.476E-03
0.123E+03 -.119E+03 0.794E+02 -.138E+03 0.118E+03 -.953E+02 0.149E+02 0.206E+01 0.157E+02 0.901E-04 0.195E-03 -.155E-04
0.101E+03 0.151E+03 -.127E+02 -.104E+03 -.154E+03 0.125E+02 0.256E+01 0.285E+01 0.145E+00 -.296E-03 0.173E-03 0.450E-03
-.167E+03 0.931E+02 0.344E+02 0.170E+03 -.951E+02 -.347E+02 -.260E+01 0.191E+01 0.307E+00 0.221E-03 0.183E-04 -.466E-04
0.999E+02 -.110E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.648E+00 -.248E+01 -.137E+01 -.295E-04 -.315E-03 0.282E-03
-.501E+02 -.161E+03 0.722E+02 0.507E+02 0.165E+03 -.726E+02 -.689E+00 -.374E+01 0.438E+00 0.155E-04 0.147E-03 -.354E-04
0.543E+01 0.426E+02 -.291E+02 -.519E+01 -.453E+02 0.309E+02 -.261E+00 0.266E+01 -.182E+01 -.254E-04 -.437E-04 0.421E-04
0.437E+02 0.193E+02 0.292E+02 -.460E+02 -.196E+02 -.313E+02 0.233E+01 0.181E+00 0.214E+01 -.335E-04 -.364E-05 0.150E-04
-.276E+02 0.269E+02 0.403E+02 0.286E+02 -.284E+02 -.430E+02 -.104E+01 0.144E+01 0.267E+01 0.240E-04 -.195E-04 -.350E-04
-.425E+02 0.147E+02 -.289E+02 0.445E+02 -.151E+02 0.311E+02 -.202E+01 0.483E+00 -.234E+01 0.313E-04 0.354E-05 0.233E-04
0.492E+02 -.202E+02 -.123E+02 -.523E+02 0.210E+02 0.123E+02 0.311E+01 -.836E+00 -.293E-01 -.673E-05 -.461E-05 0.473E-04
-.117E+02 -.300E+02 -.454E+02 0.134E+02 0.316E+02 0.478E+02 -.167E+01 -.161E+01 -.220E+01 -.365E-05 0.232E-04 0.450E-04
-.207E+01 -.167E+02 0.126E+02 0.424E+01 0.208E+02 -.149E+02 -.214E+01 -.404E+01 0.221E+01 0.103E-04 -.200E-04 0.318E-04
0.527E+01 -.287E+02 0.467E+02 -.597E+01 0.299E+02 -.495E+02 0.818E+00 -.125E+01 0.283E+01 0.118E-04 0.319E-04 -.244E-04
-.285E+02 -.405E+02 -.187E+02 0.299E+02 0.426E+02 0.205E+02 -.141E+01 -.212E+01 -.187E+01 -.307E-04 0.269E-04 -.151E-06
0.181E+02 0.356E+01 -.857E+01 -.203E+02 -.763E+01 0.108E+02 0.216E+01 0.402E+01 -.222E+01 0.326E-04 0.241E-04 0.200E-04
-----------------------------------------------------------------------------------------------
-.290E+01 -.953E+01 -.916E+01 -.284E-13 -.355E-14 0.107E-13 0.290E+01 0.954E+01 0.916E+01 -.140E-03 0.208E-03 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71273 2.40773 4.93567 -0.084412 -0.146151 0.102630
5.98960 4.64283 4.18455 -0.122001 0.198660 0.067076
3.04299 3.47789 6.82920 0.077104 0.088070 -0.122323
3.53538 5.44146 5.07816 0.296815 0.210015 -0.318198
3.32301 2.22100 5.79247 0.080176 -0.028196 -0.023168
6.16119 3.04188 4.51618 0.026018 -0.099667 -0.019219
2.91089 5.10274 6.55614 -0.073979 -0.106057 0.173620
4.96197 5.91844 4.37792 -0.123995 -0.037582 0.070395
3.44086 1.00069 6.62492 -0.022024 -0.021433 0.033681
2.22155 2.13489 4.79474 -0.032277 -0.032552 0.031864
6.64176 2.37300 3.28025 -0.024628 -0.017777 -0.012275
7.12664 2.82476 5.63912 -0.068085 0.143113 -0.069193
1.47936 5.48967 6.56831 -0.055053 0.004404 -0.023325
3.68795 5.84309 7.58058 0.031321 -0.021962 0.148333
3.47856 8.99349 4.95318 0.033132 0.048014 -0.042610
4.59421 6.49681 3.05622 0.114797 -0.089357 0.027005
5.62970 6.91604 5.26313 0.003540 -0.040454 -0.039306
3.16251 8.39877 5.27985 -0.056448 -0.051090 0.015014
-----------------------------------------------------------------------------------
total drift: -0.006959 0.017474 -0.004572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2622619814 eV
energy without entropy= -91.2796592588 energy(sigma->0) = -91.26806107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.221
2 1.236 2.970 0.005 4.212
3 1.242 2.957 0.006 4.204
4 1.239 2.967 0.005 4.210
5 0.673 0.954 0.303 1.930
6 0.671 0.955 0.309 1.935
7 0.677 0.965 0.304 1.945
8 0.673 0.947 0.296 1.916
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.453
User time (sec): 156.553
System time (sec): 0.900
Elapsed time (sec): 157.648
Maximum memory used (kb): 888696.
Average memory used (kb): N/A
Minor page faults: 152577
Major page faults: 0
Voluntary context switches: 4985