./iterations/neb0_image05_iter57_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:08:04
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 0.469 0.222 0.482- 5 1.64 6 1.67
2 0.526 0.476 0.411- 6 1.63 8 1.68
3 0.332 0.364 0.668- 7 1.63 5 1.65
4 0.348 0.602 0.557- 18 1.05 7 1.68 8 2.03
5 0.332 0.230 0.571- 9 1.49 10 1.51 1 1.64 3 1.65
6 0.590 0.329 0.442- 11 1.49 12 1.50 2 1.63 1 1.67
7 0.287 0.519 0.689- 13 1.48 14 1.48 3 1.63 4 1.68
8 0.504 0.641 0.431- 16 1.47 17 1.48 15 1.63 2 1.68 4 2.03
9 0.330 0.114 0.665- 5 1.49
10 0.212 0.233 0.480- 5 1.51
11 0.655 0.268 0.322- 6 1.49
12 0.689 0.340 0.554- 6 1.50
13 0.140 0.535 0.688- 7 1.48
14 0.344 0.569 0.816- 7 1.48
15 0.393 0.761 0.422- 8 1.63
16 0.531 0.682 0.293- 8 1.47
17 0.598 0.694 0.533- 8 1.48
18 0.329 0.693 0.507- 4 1.05
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)
0.469018710 0.222395500 0.481734500
0.525956410 0.475518680 0.411184890
0.332425020 0.363716940 0.668371830
0.348414080 0.602236940 0.556566140
0.332266790 0.230165180 0.571421590
0.590481050 0.329182970 0.442056420
0.286810230 0.519037310 0.688797850
0.503764250 0.640829290 0.431196110
0.330097130 0.114092460 0.665263570
0.212264580 0.232749380 0.479993470
0.654557960 0.268362480 0.322430800
0.689497810 0.339640270 0.553736010
0.139685540 0.535426580 0.687690000
0.344279170 0.569032790 0.815923620
0.393471040 0.761170550 0.422010330
0.530621030 0.681638900 0.292874810
0.597563030 0.693994360 0.532681740
0.328912280 0.693327380 0.507124300
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)
0.46901871 0.22239550 0.48173450
0.52595641 0.47551868 0.41118489
0.33242502 0.36371694 0.66837183
0.34841408 0.60223694 0.55656614
0.33226679 0.23016518 0.57142159
0.59048105 0.32918297 0.44205642
0.28681023 0.51903731 0.68879785
0.50376425 0.64082929 0.43119611
0.33009713 0.11409246 0.66526357
0.21226458 0.23274938 0.47999347
0.65455796 0.26836248 0.32243080
0.68949781 0.33964027 0.55373601
0.13968554 0.53542658 0.68769000
0.34427917 0.56903279 0.81592362
0.39347104 0.76117055 0.42201033
0.53062103 0.68163890 0.29287481
0.59756303 0.69399436 0.53268174
0.32891228 0.69332738 0.50712430
position of ions in cartesian coordinates (Angst):
4.69018710 2.22395500 4.81734500
5.25956410 4.75518680 4.11184890
3.32425020 3.63716940 6.68371830
3.48414080 6.02236940 5.56566140
3.32266790 2.30165180 5.71421590
5.90481050 3.29182970 4.42056420
2.86810230 5.19037310 6.88797850
5.03764250 6.40829290 4.31196110
3.30097130 1.14092460 6.65263570
2.12264580 2.32749380 4.79993470
6.54557960 2.68362480 3.22430800
6.89497810 3.39640270 5.53736010
1.39685540 5.35426580 6.87690000
3.44279170 5.69032790 8.15923620
3.93471040 7.61170550 4.22010330
5.30621030 6.81638900 2.92874810
5.97563030 6.93994360 5.32681740
3.28912280 6.93327380 5.07124300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4056 (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) : 0.3730211E+03 (-0.1430873E+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 = 1136.91662029
-Hartree energ DENC = -2929.73122833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67176381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01126747
eigenvalues EBANDS = -267.57211987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.02112136 eV
energy without entropy = 373.00985389 energy(sigma->0) = 373.01736554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689230E+03 (-0.3568917E+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 = 1136.91662029
-Hartree energ DENC = -2929.73122833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67176381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00447411
eigenvalues EBANDS = -636.48833088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.09811699 eV
energy without entropy = 4.09364288 energy(sigma->0) = 4.09662562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9783029E+02 (-0.9748020E+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 = 1136.91662029
-Hartree energ DENC = -2929.73122833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67176381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178454
eigenvalues EBANDS = -734.32593275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.73217445 eV
energy without entropy = -93.74395899 energy(sigma->0) = -93.73610263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4727638E+01 (-0.4713744E+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 = 1136.91662029
-Hartree energ DENC = -2929.73122833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67176381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159892
eigenvalues EBANDS = -739.05338470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.45981202 eV
energy without entropy = -98.47141094 energy(sigma->0) = -98.46367833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1014432E+00 (-0.1014041E+00)
number of electron 50.0000015 magnetization
augmentation part 2.6609033 magnetization
Broyden mixing:
rms(total) = 0.21842E+01 rms(broyden)= 0.21833E+01
rms(prec ) = 0.26819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -2929.73122833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67176381
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159866
eigenvalues EBANDS = -739.15482768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.56125526 eV
energy without entropy = -98.57285392 energy(sigma->0) = -98.56512148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8227726E+01 (-0.2876304E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1098046 magnetization
Broyden mixing:
rms(total) = 0.11241E+01 rms(broyden)= 0.11237E+01
rms(prec ) = 0.12606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3028.70785057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15746349
PAW double counting = 3067.48535739 -3005.81385256
entropy T*S EENTRO = 0.01171698
eigenvalues EBANDS = -637.01813569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33352947 eV
energy without entropy = -90.34524645 energy(sigma->0) = -90.33743513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8444439E+00 (-0.1753404E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0242589 magnetization
Broyden mixing:
rms(total) = 0.46602E+00 rms(broyden)= 0.46595E+00
rms(prec ) = 0.57304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1283 1.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3054.32838102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20287958
PAW double counting = 4622.64675663 -4561.07916980
entropy T*S EENTRO = 0.01162680
eigenvalues EBANDS = -612.49456922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48908554 eV
energy without entropy = -89.50071234 energy(sigma->0) = -89.49296114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3780397E+00 (-0.6023533E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0462455 magnetization
Broyden mixing:
rms(total) = 0.15642E+00 rms(broyden)= 0.15641E+00
rms(prec ) = 0.21964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.1661 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3069.42854746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42111503
PAW double counting = 5306.10845148 -5244.53762598
entropy T*S EENTRO = 0.01161599
eigenvalues EBANDS = -598.23782637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11104583 eV
energy without entropy = -89.12266182 energy(sigma->0) = -89.11491782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8526494E-01 (-0.1258291E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0482038 magnetization
Broyden mixing:
rms(total) = 0.43299E-01 rms(broyden)= 0.43277E-01
rms(prec ) = 0.90073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.3475 1.1082 1.1082 1.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3085.05651152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37783709
PAW double counting = 5581.17749369 -5519.65639550
entropy T*S EENTRO = 0.01161767
eigenvalues EBANDS = -583.43159381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02578089 eV
energy without entropy = -89.03739856 energy(sigma->0) = -89.02965345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1089362E-01 (-0.4010341E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0376975 magnetization
Broyden mixing:
rms(total) = 0.31125E-01 rms(broyden)= 0.31113E-01
rms(prec ) = 0.58268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
2.3867 2.3867 0.9217 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3093.65525620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72814128
PAW double counting = 5620.13242333 -5558.62449802
entropy T*S EENTRO = 0.01161880
eigenvalues EBANDS = -575.15908794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01488727 eV
energy without entropy = -89.02650607 energy(sigma->0) = -89.01876020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2305902E-02 (-0.8990220E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0422548 magnetization
Broyden mixing:
rms(total) = 0.12310E-01 rms(broyden)= 0.12305E-01
rms(prec ) = 0.32016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
2.7000 2.1789 0.9752 1.1900 1.1513 1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3096.17644695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70984538
PAW double counting = 5555.24901735 -5493.70144952
entropy T*S EENTRO = 0.01161878
eigenvalues EBANDS = -572.66154970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01719317 eV
energy without entropy = -89.02881195 energy(sigma->0) = -89.02106610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2422754E-02 (-0.2508045E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0420988 magnetization
Broyden mixing:
rms(total) = 0.98523E-02 rms(broyden)= 0.98510E-02
rms(prec ) = 0.21964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
2.9609 2.6148 1.4186 0.9474 1.2145 1.1172 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3098.73847389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79050745
PAW double counting = 5561.19607857 -5499.64403323
entropy T*S EENTRO = 0.01161873
eigenvalues EBANDS = -570.18708503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01961592 eV
energy without entropy = -89.03123465 energy(sigma->0) = -89.02348883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.5063360E-02 (-0.1360051E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0428751 magnetization
Broyden mixing:
rms(total) = 0.69366E-02 rms(broyden)= 0.69353E-02
rms(prec ) = 0.12637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
3.7727 2.3747 2.3747 0.9298 1.1090 1.1090 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3100.24511048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78526839
PAW double counting = 5545.98140084 -5484.41928221
entropy T*S EENTRO = 0.01161838
eigenvalues EBANDS = -568.69034570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02467928 eV
energy without entropy = -89.03629767 energy(sigma->0) = -89.02855208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2978116E-02 (-0.9173012E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0411095 magnetization
Broyden mixing:
rms(total) = 0.33848E-02 rms(broyden)= 0.33822E-02
rms(prec ) = 0.69037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
4.9557 2.5961 2.2755 0.9071 1.1514 1.1640 1.1640 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.43507346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82094222
PAW double counting = 5558.68609803 -5497.12811535
entropy T*S EENTRO = 0.01161864
eigenvalues EBANDS = -567.53489896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.02765740 eV
energy without entropy = -89.03927604 energy(sigma->0) = -89.03153028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2726218E-02 (-0.4171737E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0410873 magnetization
Broyden mixing:
rms(total) = 0.24011E-02 rms(broyden)= 0.23997E-02
rms(prec ) = 0.41402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
5.7069 2.6828 2.2651 1.7020 1.1155 1.1155 0.9296 0.9573 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.58778557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80959916
PAW double counting = 5555.79164504 -5494.23357659
entropy T*S EENTRO = 0.01161883
eigenvalues EBANDS = -567.37365596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03038362 eV
energy without entropy = -89.04200245 energy(sigma->0) = -89.03425656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1187068E-02 (-0.8845892E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0413597 magnetization
Broyden mixing:
rms(total) = 0.12322E-02 rms(broyden)= 0.12320E-02
rms(prec ) = 0.23700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
6.3065 3.0001 2.3774 2.1318 1.1827 1.1827 1.3154 1.1472 1.1472 0.9287
0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.58899806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80455624
PAW double counting = 5556.39493517 -5494.83637941
entropy T*S EENTRO = 0.01161874
eigenvalues EBANDS = -567.36907485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03157068 eV
energy without entropy = -89.04318942 energy(sigma->0) = -89.03544360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.9067429E-03 (-0.1525209E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0416306 magnetization
Broyden mixing:
rms(total) = 0.15198E-02 rms(broyden)= 0.15188E-02
rms(prec ) = 0.20920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
6.5987 3.1612 2.5913 1.8213 1.8213 1.1070 1.1070 1.1422 1.1422 0.9145
0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.56496384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80076738
PAW double counting = 5556.58523762 -5495.02635557
entropy T*S EENTRO = 0.01161864
eigenvalues EBANDS = -567.39055315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03247743 eV
energy without entropy = -89.04409607 energy(sigma->0) = -89.03635031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2122371E-03 (-0.5411292E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0414452 magnetization
Broyden mixing:
rms(total) = 0.92840E-03 rms(broyden)= 0.92761E-03
rms(prec ) = 0.12650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
7.0668 3.5887 2.5382 2.1740 1.4129 1.1101 1.1101 1.1174 1.1174 0.9140
0.9365 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.58122563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80214557
PAW double counting = 5556.61276101 -5495.05429960
entropy T*S EENTRO = 0.01161874
eigenvalues EBANDS = -567.37546123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03268966 eV
energy without entropy = -89.04430840 energy(sigma->0) = -89.03656258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6155645E-04 (-0.1445255E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0415012 magnetization
Broyden mixing:
rms(total) = 0.67017E-03 rms(broyden)= 0.66997E-03
rms(prec ) = 0.91575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.3241 3.9158 2.5531 2.2652 1.7099 1.2285 1.2285 1.1610 1.1610 0.9132
1.0058 1.0058 0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.56288349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80072768
PAW double counting = 5556.21228745 -5494.65367258
entropy T*S EENTRO = 0.01161874
eigenvalues EBANDS = -567.39260050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03275122 eV
energy without entropy = -89.04436996 energy(sigma->0) = -89.03662413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.9872753E-04 (-0.2496717E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0414295 magnetization
Broyden mixing:
rms(total) = 0.51981E-03 rms(broyden)= 0.51918E-03
rms(prec ) = 0.68866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.4522 4.2518 2.6857 2.6857 1.9293 1.1497 1.1497 1.2378 1.1491 1.1491
0.9251 0.9251 0.9359 0.9246 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.56314667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80111747
PAW double counting = 5556.32210376 -5494.76368282
entropy T*S EENTRO = 0.01161873
eigenvalues EBANDS = -567.39263191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03284995 eV
energy without entropy = -89.04446868 energy(sigma->0) = -89.03672286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3226128E-04 (-0.4478236E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0414037 magnetization
Broyden mixing:
rms(total) = 0.31311E-03 rms(broyden)= 0.31305E-03
rms(prec ) = 0.39993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
7.7391 4.5582 2.7607 2.5910 1.9345 1.5315 1.2144 1.2144 0.9599 0.9599
1.1486 1.1486 0.9689 0.9689 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.55762761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80097005
PAW double counting = 5556.17755551 -5494.61909038
entropy T*S EENTRO = 0.01161872
eigenvalues EBANDS = -567.39807997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03288221 eV
energy without entropy = -89.04450093 energy(sigma->0) = -89.03675511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1049519E-04 (-0.5717966E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0414338 magnetization
Broyden mixing:
rms(total) = 0.26154E-03 rms(broyden)= 0.26129E-03
rms(prec ) = 0.33396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
7.8318 4.7003 2.7346 2.4929 2.1076 1.5259 0.9261 0.9261 1.0833 1.0833
1.1234 1.1234 1.1258 1.1258 0.9648 0.9189 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.55638498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80084701
PAW double counting = 5556.18816386 -5494.62962280
entropy T*S EENTRO = 0.01161871
eigenvalues EBANDS = -567.39928599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03289271 eV
energy without entropy = -89.04451141 energy(sigma->0) = -89.03676561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2745813E-05 (-0.8147955E-07)
number of electron 50.0000014 magnetization
augmentation part 2.0414338 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.91662029
-Hartree energ DENC = -3101.55844382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80095485
PAW double counting = 5556.16610513 -5494.60758087
entropy T*S EENTRO = 0.01161872
eigenvalues EBANDS = -567.39732093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03289545 eV
energy without entropy = -89.04451417 energy(sigma->0) = -89.03676836
--------------------------------------------------------------------------------------------------------
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 -79.5253 2 -79.3321 3 -79.9201 4 -80.4891 5 -93.1566
6 -92.9502 7 -93.5285 8 -93.0259 9 -39.5977 10 -39.6416
11 -39.4706 12 -39.4853 13 -40.0911 14 -40.0472 15 -39.1589
16 -39.0159 17 -39.6323 18 -43.3730
E-fermi : -5.1019 XC(G=0): -2.5871 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8034 2.00000
2 -24.0701 2.00000
3 -23.6504 2.00000
4 -23.1242 2.00000
5 -14.7543 2.00000
6 -13.3921 2.00000
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10 -10.2289 2.00000
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12 -9.3065 2.00000
13 -9.2361 2.00000
14 -8.9125 2.00000
15 -8.3912 2.00000
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17 -8.1450 2.00000
18 -7.4626 2.00000
19 -7.3154 2.00000
20 -7.0114 2.00000
21 -6.8838 2.00000
22 -6.4590 2.00000
23 -6.2383 2.00000
24 -5.8404 2.00000
25 -5.2656 1.98927
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31 1.0458 0.00000
32 1.3177 0.00000
33 1.5657 0.00000
34 1.6184 0.00000
35 1.6565 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8039 2.00000
2 -24.0705 2.00000
3 -23.6509 2.00000
4 -23.1246 2.00000
5 -14.7546 2.00000
6 -13.3926 2.00000
7 -13.1699 2.00000
8 -11.5879 2.00000
9 -10.6113 2.00000
10 -10.2298 2.00000
11 -9.5476 2.00000
12 -9.3068 2.00000
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14 -8.9119 2.00000
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19 -7.3164 2.00000
20 -7.0127 2.00000
21 -6.8854 2.00000
22 -6.4605 2.00000
23 -6.2371 2.00000
24 -5.8431 2.00000
25 -5.2666 1.99171
26 -0.0110 -0.00000
27 0.2335 0.00000
28 0.2883 0.00000
29 0.6013 0.00000
30 0.7347 0.00000
31 1.0112 0.00000
32 1.1543 0.00000
33 1.4900 0.00000
34 1.5295 0.00000
35 1.7110 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8039 2.00000
2 -24.0705 2.00000
3 -23.6509 2.00000
4 -23.1247 2.00000
5 -14.7539 2.00000
6 -13.3940 2.00000
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8 -11.5863 2.00000
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10 -10.2290 2.00000
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14 -8.9110 2.00000
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21 -6.8775 2.00000
22 -6.4585 2.00000
23 -6.2370 2.00000
24 -5.8485 2.00000
25 -5.2752 2.01033
26 -0.0429 -0.00000
27 0.1176 -0.00000
28 0.3062 0.00000
29 0.6748 0.00000
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31 1.0691 0.00000
32 1.2358 0.00000
33 1.4188 0.00000
34 1.5638 0.00000
35 1.6379 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8038 2.00000
2 -24.0706 2.00000
3 -23.6508 2.00000
4 -23.1246 2.00000
5 -14.7547 2.00000
6 -13.3925 2.00000
7 -13.1699 2.00000
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10 -10.2294 2.00000
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23 -6.2391 2.00000
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25 -5.2657 1.98956
26 -0.0337 -0.00000
27 0.1556 -0.00000
28 0.2829 0.00000
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31 1.0777 0.00000
32 1.2798 0.00000
33 1.4349 0.00000
34 1.5829 0.00000
35 1.6968 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8038 2.00000
2 -24.0706 2.00000
3 -23.6508 2.00000
4 -23.1246 2.00000
5 -14.7539 2.00000
6 -13.3941 2.00000
7 -13.1703 2.00000
8 -11.5864 2.00000
9 -10.6072 2.00000
10 -10.2294 2.00000
11 -9.5488 2.00000
12 -9.3198 2.00000
13 -9.2357 2.00000
14 -8.9098 2.00000
15 -8.3916 2.00000
16 -8.2799 2.00000
17 -8.1433 2.00000
18 -7.4622 2.00000
19 -7.3120 2.00000
20 -7.0108 2.00000
21 -6.8782 2.00000
22 -6.4591 2.00000
23 -6.2351 2.00000
24 -5.8507 2.00000
25 -5.2753 2.01051
26 0.0328 -0.00000
27 0.1974 -0.00000
28 0.3730 0.00000
29 0.6377 0.00000
30 0.7949 0.00000
31 1.0360 0.00000
32 1.1967 0.00000
33 1.3747 0.00000
34 1.4310 0.00000
35 1.5236 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8038 2.00000
2 -24.0706 2.00000
3 -23.6509 2.00000
4 -23.1246 2.00000
5 -14.7540 2.00000
6 -13.3939 2.00000
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14 -8.9109 2.00000
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17 -8.1426 2.00000
18 -7.4626 2.00000
19 -7.3124 2.00000
20 -7.0085 2.00000
21 -6.8777 2.00000
22 -6.4602 2.00000
23 -6.2371 2.00000
24 -5.8485 2.00000
25 -5.2746 2.00909
26 -0.0343 -0.00000
27 0.1097 -0.00000
28 0.4270 0.00000
29 0.6945 0.00000
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31 1.0529 0.00000
32 1.1920 0.00000
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34 1.4449 0.00000
35 1.6145 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8039 2.00000
2 -24.0705 2.00000
3 -23.6509 2.00000
4 -23.1246 2.00000
5 -14.7546 2.00000
6 -13.3926 2.00000
7 -13.1699 2.00000
8 -11.5881 2.00000
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10 -10.2297 2.00000
11 -9.5477 2.00000
12 -9.3069 2.00000
13 -9.2384 2.00000
14 -8.9117 2.00000
15 -8.3903 2.00000
16 -8.2793 2.00000
17 -8.1463 2.00000
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19 -7.3168 2.00000
20 -7.0112 2.00000
21 -6.8854 2.00000
22 -6.4620 2.00000
23 -6.2370 2.00000
24 -5.8431 2.00000
25 -5.2661 1.99052
26 -0.0455 -0.00000
27 0.2955 0.00000
28 0.3780 0.00000
29 0.6343 0.00000
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31 0.9336 0.00000
32 1.2316 0.00000
33 1.3543 0.00000
34 1.5445 0.00000
35 1.6315 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8034 2.00000
2 -24.0702 2.00000
3 -23.6505 2.00000
4 -23.1242 2.00000
5 -14.7538 2.00000
6 -13.3938 2.00000
7 -13.1700 2.00000
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9 -10.6066 2.00000
10 -10.2290 2.00000
11 -9.5485 2.00000
12 -9.3196 2.00000
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14 -8.9093 2.00000
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20 -7.0090 2.00000
21 -6.8777 2.00000
22 -6.4601 2.00000
23 -6.2345 2.00000
24 -5.8500 2.00000
25 -5.2745 2.00899
26 -0.0160 -0.00000
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31 1.1345 0.00000
32 1.1990 0.00000
33 1.2781 0.00000
34 1.4023 0.00000
35 1.6223 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
13.650 -16.724 -0.051 -0.026 0.012 0.064 0.033 -0.015
-16.724 20.518 0.065 0.034 -0.015 -0.082 -0.042 0.019
-0.051 0.065 -10.228 0.010 -0.038 12.631 -0.013 0.051
-0.026 0.034 0.010 -10.221 0.058 -0.013 12.621 -0.078
0.012 -0.015 -0.038 0.058 -10.304 0.051 -0.078 12.733
0.064 -0.082 12.631 -0.013 0.051 -15.517 0.017 -0.069
0.033 -0.042 -0.013 12.621 -0.078 0.017 -15.503 0.104
-0.015 0.019 0.051 -0.078 12.733 -0.069 0.104 -15.654
total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.177 0.090 -0.044 0.072 0.036 -0.017
0.562 0.139 0.168 0.085 -0.037 0.034 0.017 -0.008
0.177 0.168 2.277 -0.025 0.070 0.292 -0.015 0.052
0.090 0.085 -0.025 2.282 -0.114 -0.015 0.284 -0.080
-0.044 -0.037 0.070 -0.114 2.423 0.052 -0.080 0.395
0.072 0.034 0.292 -0.015 0.052 0.042 -0.005 0.015
0.036 0.017 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.017 -0.008 0.052 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -21.12473 1326.62582 -168.58662 -86.94284 -91.70721 -704.85283
Hartree 736.64259 1718.71212 646.20394 -51.29315 -56.05307 -486.51120
E(xc) -204.29335 -203.37092 -204.47602 -0.02544 -0.34589 -0.67658
Local -1299.51251 -3593.69867 -1070.40496 133.65370 140.64816 1175.34718
n-local 13.55975 14.74610 16.50074 -2.12572 1.64845 1.78485
augment 7.91298 6.29845 7.86510 0.57217 0.18365 0.40814
Kinetic 756.83963 719.37516 763.08981 6.86516 5.31782 12.92806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4425828 -3.7788705 -2.2749536 0.7038771 -0.3080883 -1.5723773
in kB -3.9134508 -6.0544206 -3.6448791 1.1277360 -0.4936120 -2.5192272
external PRESSURE = -4.5375835 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.206E+03 0.737E+02 0.518E+02 -.227E+03 -.845E+02 -.459E+01 0.211E+02 0.108E+02 0.467E-04 -.230E-03 -.151E-03
-.825E+02 -.344E+02 0.149E+03 0.745E+02 0.349E+02 -.160E+03 0.795E+01 -.231E+00 0.111E+02 -.116E-03 0.249E-03 -.286E-03
0.540E+02 0.705E+02 -.182E+03 -.445E+02 -.770E+02 0.197E+03 -.961E+01 0.660E+01 -.147E+02 -.214E-03 0.187E-03 -.249E-03
0.843E+02 -.124E+03 -.189E+02 -.760E+02 0.115E+03 0.130E+02 -.851E+01 0.963E+01 0.593E+01 0.284E-03 -.110E-03 -.166E-03
0.122E+03 0.142E+03 -.133E+02 -.123E+03 -.145E+03 0.133E+02 0.141E+01 0.236E+01 0.125E+00 -.468E-03 -.295E-03 -.182E-04
-.177E+03 0.641E+02 0.430E+02 0.180E+03 -.645E+02 -.432E+02 -.359E+01 0.157E+00 0.258E+00 0.244E-03 0.642E-03 -.345E-03
0.108E+03 -.771E+02 -.148E+03 -.111E+03 0.773E+02 0.151E+03 0.254E+01 -.360E+00 -.330E+01 0.794E-04 0.589E-03 -.389E-03
-.599E+02 -.145E+03 0.586E+02 0.690E+02 0.151E+03 -.636E+02 -.915E+01 -.622E+01 0.462E+01 -.147E-03 -.347E-03 -.320E-04
0.105E+02 0.416E+02 -.301E+02 -.105E+02 -.441E+02 0.320E+02 0.218E-01 0.244E+01 -.201E+01 -.436E-04 -.827E-04 -.134E-04
0.460E+02 0.157E+02 0.261E+02 -.482E+02 -.157E+02 -.278E+02 0.242E+01 -.313E-01 0.187E+01 -.592E-04 -.269E-04 -.230E-04
-.328E+02 0.219E+02 0.395E+02 0.342E+02 -.231E+02 -.421E+02 -.136E+01 0.134E+01 0.255E+01 0.765E-04 -.448E-04 -.773E-04
-.468E+02 0.528E+01 -.276E+02 0.487E+02 -.507E+01 0.299E+02 -.206E+01 -.211E+00 -.230E+01 0.724E-04 0.113E-04 -.438E-05
0.514E+02 -.112E+02 -.140E+02 -.548E+02 0.116E+02 0.139E+02 0.322E+01 -.348E+00 0.757E-02 -.323E-04 0.107E-04 0.192E-06
-.603E+01 -.207E+02 -.493E+02 0.738E+01 0.218E+02 0.521E+02 -.125E+01 -.108E+01 -.281E+01 0.135E-04 0.632E-04 0.249E-04
0.120E+02 -.443E+02 0.234E+02 -.129E+02 0.461E+02 -.240E+02 0.842E+00 -.199E+01 0.777E+00 0.436E-04 0.189E-04 -.576E-05
-.132E+02 -.256E+02 0.452E+02 0.142E+02 0.265E+02 -.487E+02 -.476E+00 -.946E+00 0.300E+01 0.370E-04 0.408E-04 -.202E-04
-.391E+02 -.301E+02 -.216E+02 0.412E+02 0.313E+02 0.238E+02 -.201E+01 -.118E+01 -.217E+01 -.353E-04 0.268E-04 -.300E-04
0.384E+02 -.813E+02 0.296E+02 -.399E+02 0.856E+02 -.314E+02 0.130E+01 -.453E+01 0.231E+01 0.867E-04 -.315E-03 0.188E-03
-----------------------------------------------------------------------------------------------
0.229E+02 -.266E+02 -.161E+02 0.853E-13 -.142E-13 -.568E-13 -.229E+02 0.266E+02 0.161E+02 -.132E-03 0.387E-03 -.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69019 2.22395 4.81735 0.217107 0.269970 0.046698
5.25956 4.75519 4.11185 -0.039519 0.268767 0.082134
3.32425 3.63717 6.68372 -0.097355 0.116198 0.101624
3.48414 6.02237 5.56566 -0.205744 0.124830 0.045346
3.32267 2.30165 5.71422 -0.232789 -0.303147 0.052083
5.90481 3.29183 4.42056 -0.178304 -0.273075 0.036900
2.86810 5.19037 6.88798 0.060373 -0.115384 -0.136872
5.03764 6.40829 4.31196 -0.036987 0.070950 -0.300609
3.30097 1.14092 6.65264 -0.043740 0.019962 -0.157859
2.12265 2.32749 4.79993 0.239453 0.020435 0.201452
6.54558 2.68362 3.22431 -0.004204 0.155043 -0.058445
6.89498 3.39640 5.53736 -0.098767 0.004378 0.000199
1.39686 5.35427 6.87690 -0.137842 0.007643 -0.049942
3.44279 5.69033 8.15924 0.105949 0.028900 -0.015390
3.93471 7.61171 4.22010 -0.003875 -0.152353 0.153375
5.30621 6.81639 2.92875 0.585468 -0.051694 -0.559496
5.97563 6.93994 5.32682 0.092380 0.024084 0.010461
3.28912 6.93327 5.07124 -0.221607 -0.215507 0.548342
-----------------------------------------------------------------------------------
total drift: -0.005421 -0.011813 -0.002216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0328954509 eV
energy without entropy= -89.0445141666 energy(sigma->0) = -89.03676836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.234 2.973 0.004 4.211
3 1.235 2.977 0.005 4.217
4 1.246 2.952 0.007 4.205
5 0.672 0.952 0.303 1.927
6 0.670 0.952 0.304 1.925
7 0.676 0.956 0.292 1.923
8 0.661 0.904 0.238 1.802
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.156 0.001 0.000 0.156
17 0.152 0.001 0.000 0.152
18 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 9.13 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.697
User time (sec): 161.809
System time (sec): 0.888
Elapsed time (sec): 162.841
Maximum memory used (kb): 891384.
Average memory used (kb): N/A
Minor page faults: 176693
Major page faults: 0
Voluntary context switches: 3169