iterations/neb0_image07_iter202_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 05:55:04
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 0.474 0.232 0.496- 6 1.64 5 1.65
2 0.598 0.463 0.422- 8 1.64 6 1.64
3 0.307 0.349 0.678- 7 1.64 5 1.65
4 0.352 0.547 0.504- 8 1.65 7 1.66
5 0.333 0.218 0.581- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.615 0.302 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.291 0.510 0.653- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.496 0.591 0.435- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.098 0.668- 5 1.48
10 0.221 0.208 0.483- 5 1.49
11 0.661 0.235 0.326- 6 1.49
12 0.714 0.288 0.563- 6 1.49
13 0.148 0.550 0.651- 7 1.48
14 0.368 0.580 0.759- 7 1.49
15 0.344 0.914 0.501- 18 0.75
16 0.469 0.638 0.297- 8 1.48
17 0.559 0.693 0.523- 8 1.49
18 0.314 0.856 0.539- 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)
0.473720940 0.231979560 0.495700530
0.598023410 0.462706350 0.422311830
0.306889930 0.348794430 0.678280170
0.352444780 0.546735500 0.503743150
0.333289460 0.218152490 0.581095600
0.615395890 0.301815530 0.451675200
0.290731660 0.510400940 0.653167180
0.496040330 0.590687380 0.434997520
0.344488410 0.098312790 0.667989010
0.221433040 0.208137880 0.482683760
0.661452620 0.235036530 0.326444450
0.713773450 0.287886300 0.562863430
0.147890550 0.550202190 0.651196910
0.367892550 0.580371510 0.759347580
0.344162860 0.913966620 0.500795840
0.469350740 0.638451720 0.296947670
0.558735370 0.692708520 0.523303730
0.314369950 0.856171570 0.538514250
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)
0.47372094 0.23197956 0.49570053
0.59802341 0.46270635 0.42231183
0.30688993 0.34879443 0.67828017
0.35244478 0.54673550 0.50374315
0.33328946 0.21815249 0.58109560
0.61539589 0.30181553 0.45167520
0.29073166 0.51040094 0.65316718
0.49604033 0.59068738 0.43499752
0.34448841 0.09831279 0.66798901
0.22143304 0.20813788 0.48268376
0.66145262 0.23503653 0.32644445
0.71377345 0.28788630 0.56286343
0.14789055 0.55020219 0.65119691
0.36789255 0.58037151 0.75934758
0.34416286 0.91396662 0.50079584
0.46935074 0.63845172 0.29694767
0.55873537 0.69270852 0.52330373
0.31436995 0.85617157 0.53851425
position of ions in cartesian coordinates (Angst):
4.73720940 2.31979560 4.95700530
5.98023410 4.62706350 4.22311830
3.06889930 3.48794430 6.78280170
3.52444780 5.46735500 5.03743150
3.33289460 2.18152490 5.81095600
6.15395890 3.01815530 4.51675200
2.90731660 5.10400940 6.53167180
4.96040330 5.90687380 4.34997520
3.44488410 0.98312790 6.67989010
2.21433040 2.08137880 4.82683760
6.61452620 2.35036530 3.26444450
7.13773450 2.87886300 5.62863430
1.47890550 5.50202190 6.51196910
3.67892550 5.80371510 7.59347580
3.44162860 9.13966620 5.00795840
4.69350740 6.38451720 2.96947670
5.58735370 6.92708520 5.23303730
3.14369950 8.56171570 5.38514250
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4057 (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) : 0.3708007E+03 (-0.1432021E+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 = 1097.74639025
-Hartree energ DENC = -2889.86815094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00086476
eigenvalues EBANDS = -269.92622146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.80073647 eV
energy without entropy = 370.80160124 energy(sigma->0) = 370.80102473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673304E+03 (-0.3550510E+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 = 1097.74639025
-Hartree energ DENC = -2889.86815094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00976699
eigenvalues EBANDS = -637.26722596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47036372 eV
energy without entropy = 3.46059673 energy(sigma->0) = 3.46710806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9999001E+02 (-0.9968884E+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 = 1097.74639025
-Hartree energ DENC = -2889.86815094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01465250
eigenvalues EBANDS = -737.26211656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51964137 eV
energy without entropy = -96.53429387 energy(sigma->0) = -96.52452554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4553367E+01 (-0.4540696E+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 = 1097.74639025
-Hartree energ DENC = -2889.86815094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01720538
eigenvalues EBANDS = -741.81803687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07300880 eV
energy without entropy = -101.09021418 energy(sigma->0) = -101.07874393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9189026E-01 (-0.9183379E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6909834 magnetization
Broyden mixing:
rms(total) = 0.22594E+01 rms(broyden)= 0.22585E+01
rms(prec ) = 0.27617E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -2889.86815094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12476539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01693455
eigenvalues EBANDS = -741.90965631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16489906 eV
energy without entropy = -101.18183361 energy(sigma->0) = -101.17054391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8594434E+01 (-0.3073267E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1222171 magnetization
Broyden mixing:
rms(total) = 0.11830E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13148E+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 = 1097.74639025
-Hartree energ DENC = -2991.24521287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92468159
PAW double counting = 3144.01474302 -3082.38792389
entropy T*S EENTRO = 0.01747785
eigenvalues EBANDS = -637.27577223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57046508 eV
energy without entropy = -92.58794294 energy(sigma->0) = -92.57629103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8447459E+00 (-0.1720724E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0371368 magnetization
Broyden mixing:
rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00
rms(prec ) = 0.58292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1141 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3017.43197796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07340895
PAW double counting = 4837.24594251 -4775.73646688
entropy T*S EENTRO = 0.01549876
eigenvalues EBANDS = -612.27366595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72571914 eV
energy without entropy = -91.74121790 energy(sigma->0) = -91.73088539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3721512E+00 (-0.5352191E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0569523 magnetization
Broyden mixing:
rms(total) = 0.16211E+00 rms(broyden)= 0.16210E+00
rms(prec ) = 0.22120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1961 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3032.99802890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36288779
PAW double counting = 5600.24139015 -5538.74074924
entropy T*S EENTRO = 0.01389602
eigenvalues EBANDS = -597.61450517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35356791 eV
energy without entropy = -91.36746393 energy(sigma->0) = -91.35819991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8146481E-01 (-0.1288367E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0583280 magnetization
Broyden mixing:
rms(total) = 0.41981E-01 rms(broyden)= 0.41960E-01
rms(prec ) = 0.84737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
2.4462 1.0938 1.0938 1.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3048.77875526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36203023
PAW double counting = 5896.85880334 -5835.41301160
entropy T*S EENTRO = 0.01354300
eigenvalues EBANDS = -582.69625426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27210310 eV
energy without entropy = -91.28564610 energy(sigma->0) = -91.27661744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8707626E-02 (-0.4153402E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0484435 magnetization
Broyden mixing:
rms(total) = 0.29054E-01 rms(broyden)= 0.29043E-01
rms(prec ) = 0.52240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
2.4965 2.4965 0.9570 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3058.49979298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74035619
PAW double counting = 5909.53474809 -5848.10146010
entropy T*S EENTRO = 0.01381751
eigenvalues EBANDS = -573.33260562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26339548 eV
energy without entropy = -91.27721298 energy(sigma->0) = -91.26800131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4443970E-02 (-0.1183927E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0551238 magnetization
Broyden mixing:
rms(total) = 0.14400E-01 rms(broyden)= 0.14392E-01
rms(prec ) = 0.29660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
2.7585 1.8845 1.8845 0.9597 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3059.98541548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65569649
PAW double counting = 5827.94031904 -5766.46201499
entropy T*S EENTRO = 0.01394072
eigenvalues EBANDS = -571.81190668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26783945 eV
energy without entropy = -91.28178017 energy(sigma->0) = -91.27248636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2912234E-02 (-0.2504259E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0548267 magnetization
Broyden mixing:
rms(total) = 0.94381E-02 rms(broyden)= 0.94375E-02
rms(prec ) = 0.18541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
3.6991 2.5272 2.1126 1.1522 1.1522 0.9642 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3062.82249545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75624584
PAW double counting = 5850.80000175 -5789.32079229
entropy T*S EENTRO = 0.01382279
eigenvalues EBANDS = -569.07907576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27075168 eV
energy without entropy = -91.28457447 energy(sigma->0) = -91.27535928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3814594E-02 (-0.1613470E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0533051 magnetization
Broyden mixing:
rms(total) = 0.50966E-02 rms(broyden)= 0.50940E-02
rms(prec ) = 0.94416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7478
3.7493 2.3618 2.2404 0.9388 1.1520 1.1520 1.1939 1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3064.61151412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77217784
PAW double counting = 5847.41504602 -5785.93304502
entropy T*S EENTRO = 0.01382357
eigenvalues EBANDS = -567.31259601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27456628 eV
energy without entropy = -91.28838985 energy(sigma->0) = -91.27917413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.3169331E-02 (-0.8874753E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0543817 magnetization
Broyden mixing:
rms(total) = 0.46742E-02 rms(broyden)= 0.46721E-02
rms(prec ) = 0.72375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
5.1378 2.4755 2.4755 1.1257 1.1257 0.8973 1.2287 1.2287 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3064.90501440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76521765
PAW double counting = 5848.67507942 -5787.19307910
entropy T*S EENTRO = 0.01404038
eigenvalues EBANDS = -567.01552101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27773561 eV
energy without entropy = -91.29177599 energy(sigma->0) = -91.28241573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1532658E-02 (-0.4275433E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0530810 magnetization
Broyden mixing:
rms(total) = 0.35993E-02 rms(broyden)= 0.35978E-02
rms(prec ) = 0.51794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
5.8044 2.7428 2.0742 2.0742 1.1353 1.1353 0.9415 0.9415 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.33559284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77798275
PAW double counting = 5855.38579817 -5793.90778990
entropy T*S EENTRO = 0.01401564
eigenvalues EBANDS = -566.59522353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27926827 eV
energy without entropy = -91.29328390 energy(sigma->0) = -91.28394014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8630382E-03 (-0.1776435E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0531186 magnetization
Broyden mixing:
rms(total) = 0.14264E-02 rms(broyden)= 0.14249E-02
rms(prec ) = 0.24982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
6.7729 3.1115 2.5287 1.9208 1.1796 1.1796 1.2386 0.9540 0.9777 0.9911
0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.26647057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76893460
PAW double counting = 5851.76111905 -5790.28184334
entropy T*S EENTRO = 0.01395646
eigenvalues EBANDS = -566.65736894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28013130 eV
energy without entropy = -91.29408776 energy(sigma->0) = -91.28478346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8680971E-03 (-0.1374441E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0534176 magnetization
Broyden mixing:
rms(total) = 0.16354E-02 rms(broyden)= 0.16348E-02
rms(prec ) = 0.21596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.0256 3.3314 2.5165 2.1407 1.5380 0.9937 0.9937 1.1520 1.1520 0.9636
0.9636 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.23833491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76695961
PAW double counting = 5851.17844187 -5789.69810800
entropy T*S EENTRO = 0.01392430
eigenvalues EBANDS = -566.68542370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28099940 eV
energy without entropy = -91.29492370 energy(sigma->0) = -91.28564083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2264258E-03 (-0.2479042E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0533569 magnetization
Broyden mixing:
rms(total) = 0.75669E-03 rms(broyden)= 0.75651E-03
rms(prec ) = 0.99526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.1331 3.5652 2.5204 2.5204 1.6005 1.0650 1.0650 1.1477 1.1477 1.1026
1.1026 0.9109 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.21704389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76528072
PAW double counting = 5849.94292353 -5788.46240874
entropy T*S EENTRO = 0.01396242
eigenvalues EBANDS = -566.70548132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28122583 eV
energy without entropy = -91.29518825 energy(sigma->0) = -91.28587997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1322548E-03 (-0.3415076E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0533469 magnetization
Broyden mixing:
rms(total) = 0.67827E-03 rms(broyden)= 0.67765E-03
rms(prec ) = 0.86179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.4687 4.2629 2.5437 2.4548 1.8865 1.0701 1.0701 1.1462 1.1462 1.0523
1.0523 0.9461 0.8737 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.19676308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76426556
PAW double counting = 5849.61863579 -5788.13787097
entropy T*S EENTRO = 0.01397785
eigenvalues EBANDS = -566.72514467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28135808 eV
energy without entropy = -91.29533593 energy(sigma->0) = -91.28601736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2704318E-04 (-0.2731940E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0532990 magnetization
Broyden mixing:
rms(total) = 0.34865E-03 rms(broyden)= 0.34861E-03
rms(prec ) = 0.45768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.6656 4.5685 2.7447 2.4486 1.9740 1.0659 1.0659 1.1538 1.1538 0.9638
0.9638 1.0386 1.0386 0.9740 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.20775588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76531526
PAW double counting = 5850.19502228 -5788.71447731
entropy T*S EENTRO = 0.01396518
eigenvalues EBANDS = -566.71499610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28138512 eV
energy without entropy = -91.29535031 energy(sigma->0) = -91.28604018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2169420E-04 (-0.4144078E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0532577 magnetization
Broyden mixing:
rms(total) = 0.11098E-03 rms(broyden)= 0.11056E-03
rms(prec ) = 0.16454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
7.8697 4.6744 2.6735 2.6526 1.8489 1.8489 1.0850 1.0850 1.1283 1.1283
1.0842 1.0842 0.9152 0.9152 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.21037089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76564675
PAW double counting = 5850.31260231 -5788.83218243
entropy T*S EENTRO = 0.01396013
eigenvalues EBANDS = -566.71260415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28140682 eV
energy without entropy = -91.29536695 energy(sigma->0) = -91.28606020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1466249E-04 (-0.1650513E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0532645 magnetization
Broyden mixing:
rms(total) = 0.96538E-04 rms(broyden)= 0.96489E-04
rms(prec ) = 0.12883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9853
8.0034 4.9039 3.0082 2.5060 2.3179 1.9280 1.0622 1.0622 1.1352 1.1352
0.9510 0.9510 1.0185 1.0185 0.9403 0.9403 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.21001495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76560391
PAW double counting = 5850.45359083 -5788.97331777
entropy T*S EENTRO = 0.01395979
eigenvalues EBANDS = -566.71278474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28142148 eV
energy without entropy = -91.29538127 energy(sigma->0) = -91.28607474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2682514E-05 (-0.3919934E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0532645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.74639025
-Hartree energ DENC = -3065.21092521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76567405
PAW double counting = 5850.53318377 -5789.05295950
entropy T*S EENTRO = 0.01395934
eigenvalues EBANDS = -566.71189806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28142416 eV
energy without entropy = -91.29538351 energy(sigma->0) = -91.28607728
--------------------------------------------------------------------------------------------------------
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 -79.7026 2 -79.6849 3 -79.7303 4 -79.7159 5 -93.1655
6 -93.1392 7 -93.1961 8 -93.1355 9 -39.7006 10 -39.6386
11 -39.6375 12 -39.5975 13 -39.8096 14 -39.7925 15 -40.5644
16 -39.7150 17 -39.6778 18 -40.5563
E-fermi : -5.6941 XC(G=0): -2.5804 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3321 2.00000
2 -23.8250 2.00000
3 -23.7361 2.00000
4 -23.2418 2.00000
5 -14.2106 2.00000
6 -13.0604 2.00000
7 -12.9812 2.00000
8 -11.0209 2.00000
9 -10.3631 2.00000
10 -9.6197 2.00000
11 -9.3662 2.00000
12 -9.2875 2.00000
13 -9.1939 2.00000
14 -9.0331 2.00000
15 -8.7201 2.00000
16 -8.6462 2.00000
17 -8.1115 2.00000
18 -7.6754 2.00000
19 -7.5170 2.00000
20 -7.2108 2.00000
21 -7.0269 2.00000
22 -6.8850 2.00000
23 -6.2810 2.00027
24 -6.1426 2.00676
25 -5.8552 1.98292
26 0.1845 0.00000
27 0.3553 0.00000
28 0.5530 0.00000
29 0.5817 0.00000
30 0.7026 0.00000
31 1.1594 0.00000
32 1.3802 0.00000
33 1.5222 0.00000
34 1.5413 0.00000
35 1.7560 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3326 2.00000
2 -23.8256 2.00000
3 -23.7365 2.00000
4 -23.2423 2.00000
5 -14.2108 2.00000
6 -13.0608 2.00000
7 -12.9816 2.00000
8 -11.0213 2.00000
9 -10.3618 2.00000
10 -9.6210 2.00000
11 -9.3660 2.00000
12 -9.2885 2.00000
13 -9.1962 2.00000
14 -9.0331 2.00000
15 -8.7191 2.00000
16 -8.6474 2.00000
17 -8.1118 2.00000
18 -7.6768 2.00000
19 -7.5182 2.00000
20 -7.2109 2.00000
21 -7.0280 2.00000
22 -6.8857 2.00000
23 -6.2806 2.00027
24 -6.1429 2.00672
25 -5.8600 1.99454
26 0.3007 0.00000
27 0.3348 0.00000
28 0.5051 0.00000
29 0.7049 0.00000
30 0.7826 0.00000
31 0.9415 0.00000
32 1.2852 0.00000
33 1.4929 0.00000
34 1.5313 0.00000
35 1.7255 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.8255 2.00000
3 -23.7367 2.00000
4 -23.2423 2.00000
5 -14.2101 2.00000
6 -13.0626 2.00000
7 -12.9825 2.00000
8 -11.0208 2.00000
9 -10.2915 2.00000
10 -9.6906 2.00000
11 -9.4922 2.00000
12 -9.3322 2.00000
13 -9.2036 2.00000
14 -8.8274 2.00000
15 -8.7141 2.00000
16 -8.6390 2.00000
17 -8.1446 2.00000
18 -7.6754 2.00000
19 -7.5160 2.00000
20 -7.2059 2.00000
21 -7.0405 2.00000
22 -6.8924 2.00000
23 -6.2771 2.00030
24 -6.1424 2.00679
25 -5.8581 1.98995
26 0.2513 0.00000
27 0.2863 0.00000
28 0.5246 0.00000
29 0.5521 0.00000
30 0.9520 0.00000
31 1.0007 0.00000
32 1.3422 0.00000
33 1.5721 0.00000
34 1.7080 0.00000
35 1.8027 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.8256 2.00000
3 -23.7364 2.00000
4 -23.2424 2.00000
5 -14.2107 2.00000
6 -13.0607 2.00000
7 -12.9815 2.00000
8 -11.0214 2.00000
9 -10.3631 2.00000
10 -9.6203 2.00000
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12 -9.2881 2.00000
13 -9.1946 2.00000
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16 -8.6460 2.00000
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20 -7.2118 2.00000
21 -7.0260 2.00000
22 -6.8859 2.00000
23 -6.2834 2.00025
24 -6.1427 2.00676
25 -5.8568 1.98693
26 0.2337 0.00000
27 0.4549 0.00000
28 0.5136 0.00000
29 0.7023 0.00000
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31 0.7875 0.00000
32 1.3416 0.00000
33 1.4430 0.00000
34 1.6996 0.00000
35 1.7402 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.8256 2.00000
3 -23.7365 2.00000
4 -23.2423 2.00000
5 -14.2100 2.00000
6 -13.0628 2.00000
7 -12.9825 2.00000
8 -11.0207 2.00000
9 -10.2897 2.00000
10 -9.6908 2.00000
11 -9.4927 2.00000
12 -9.3325 2.00000
13 -9.2056 2.00000
14 -8.8265 2.00000
15 -8.7128 2.00000
16 -8.6397 2.00000
17 -8.1443 2.00000
18 -7.6757 2.00000
19 -7.5163 2.00000
20 -7.2053 2.00000
21 -7.0410 2.00000
22 -6.8921 2.00000
23 -6.2760 2.00031
24 -6.1424 2.00679
25 -5.8622 1.99949
26 0.2924 0.00000
27 0.3412 0.00000
28 0.5074 0.00000
29 0.6428 0.00000
30 0.9424 0.00000
31 1.0442 0.00000
32 1.4080 0.00000
33 1.4163 0.00000
34 1.5140 0.00000
35 1.6384 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.8254 2.00000
3 -23.7366 2.00000
4 -23.2423 2.00000
5 -14.2100 2.00000
6 -13.0626 2.00000
7 -12.9825 2.00000
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9 -10.2911 2.00000
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13 -9.2039 2.00000
14 -8.8273 2.00000
15 -8.7142 2.00000
16 -8.6384 2.00000
17 -8.1450 2.00000
18 -7.6755 2.00000
19 -7.5161 2.00000
20 -7.2060 2.00000
21 -7.0392 2.00000
22 -6.8922 2.00000
23 -6.2787 2.00029
24 -6.1418 2.00687
25 -5.8589 1.99185
26 0.2049 0.00000
27 0.3402 0.00000
28 0.5769 0.00000
29 0.6515 0.00000
30 0.9250 0.00000
31 1.1151 0.00000
32 1.2675 0.00000
33 1.4337 0.00000
34 1.4987 0.00000
35 1.7240 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.8255 2.00000
3 -23.7364 2.00000
4 -23.2424 2.00000
5 -14.2108 2.00000
6 -13.0608 2.00000
7 -12.9815 2.00000
8 -11.0214 2.00000
9 -10.3614 2.00000
10 -9.6212 2.00000
11 -9.3661 2.00000
12 -9.2885 2.00000
13 -9.1964 2.00000
14 -9.0334 2.00000
15 -8.7189 2.00000
16 -8.6467 2.00000
17 -8.1123 2.00000
18 -7.6764 2.00000
19 -7.5182 2.00000
20 -7.2109 2.00000
21 -7.0266 2.00000
22 -6.8857 2.00000
23 -6.2821 2.00026
24 -6.1422 2.00682
25 -5.8613 1.99731
26 0.2671 0.00000
27 0.4253 0.00000
28 0.4938 0.00000
29 0.7263 0.00000
30 0.9276 0.00000
31 0.9582 0.00000
32 1.1800 0.00000
33 1.3579 0.00000
34 1.6325 0.00000
35 1.6816 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.8252 2.00000
3 -23.7362 2.00000
4 -23.2420 2.00000
5 -14.2099 2.00000
6 -13.0625 2.00000
7 -12.9822 2.00000
8 -11.0203 2.00000
9 -10.2893 2.00000
10 -9.6905 2.00000
11 -9.4926 2.00000
12 -9.3321 2.00000
13 -9.2056 2.00000
14 -8.8260 2.00000
15 -8.7125 2.00000
16 -8.6387 2.00000
17 -8.1445 2.00000
18 -7.6751 2.00000
19 -7.5159 2.00000
20 -7.2044 2.00000
21 -7.0392 2.00000
22 -6.8914 2.00000
23 -6.2769 2.00030
24 -6.1410 2.00697
25 -5.8626 2.00029
26 0.2274 0.00000
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28 0.5493 0.00000
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30 1.0813 0.00000
31 1.1894 0.00000
32 1.3763 0.00000
33 1.4332 0.00000
34 1.5163 0.00000
35 1.6629 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
13.685 -16.768 -0.028 -0.020 -0.002 0.035 0.025 0.003
-16.768 20.576 0.035 0.025 0.003 -0.045 -0.031 -0.003
-0.028 0.035 -10.243 0.013 -0.040 12.653 -0.017 0.053
-0.020 0.025 0.013 -10.251 0.062 -0.017 12.663 -0.083
-0.002 0.003 -0.040 0.062 -10.356 0.053 -0.083 12.803
0.035 -0.045 12.653 -0.017 0.053 -15.548 0.023 -0.072
0.025 -0.031 -0.017 12.663 -0.083 0.023 -15.562 0.111
0.003 -0.003 0.053 -0.083 12.803 -0.072 0.111 -15.750
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.097 0.065 0.008 0.039 0.027 0.003
0.577 0.139 0.090 0.063 0.006 0.018 0.012 0.001
0.097 0.090 2.251 -0.032 0.079 0.269 -0.019 0.055
0.065 0.063 -0.032 2.287 -0.118 -0.019 0.284 -0.084
0.008 0.006 0.079 -0.118 2.485 0.055 -0.084 0.425
0.039 0.018 0.269 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.284 -0.084 -0.006 0.041 -0.024
0.003 0.001 0.055 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 328.81979 1134.71476 -365.79028 -66.83413 -134.44607 -696.16140
Hartree 984.32199 1608.78336 472.10266 -50.41210 -88.66035 -452.51629
E(xc) -204.38383 -203.99209 -204.76710 0.05855 -0.17508 -0.63492
Local -1888.05594 -3304.17054 -696.88525 118.88075 216.52090 1125.04018
n-local 14.70097 14.97500 15.53614 -1.03704 0.90155 1.10076
augment 7.41150 6.96197 7.89554 0.07777 0.09016 0.74047
Kinetic 746.33629 733.25749 760.58490 -0.85837 5.74680 22.67551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3161767 -1.9369932 -3.7903251 -0.1245728 -0.0221115 0.2443152
in kB -5.3131031 -3.1034067 -6.0727729 -0.1995877 -0.0354266 0.3914363
external PRESSURE = -4.8297609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.354E+02 0.175E+03 0.589E+02 0.345E+02 -.186E+03 -.669E+02 0.655E+00 0.113E+02 0.812E+01 0.796E-04 -.163E-03 -.117E-03
-.187E+03 -.671E+02 0.104E+03 0.203E+03 0.733E+02 -.112E+03 -.165E+02 -.627E+01 0.825E+01 0.229E-03 0.129E-03 -.213E-03
0.972E+02 0.585E+02 -.209E+03 -.988E+02 -.650E+02 0.232E+03 0.153E+01 0.643E+01 -.231E+02 -.247E-03 0.882E-04 -.167E-03
0.127E+03 -.121E+03 0.816E+02 -.143E+03 0.120E+03 -.967E+02 0.159E+02 0.135E+01 0.152E+02 -.763E-04 0.187E-03 -.152E-03
0.101E+03 0.149E+03 -.160E+02 -.104E+03 -.152E+03 0.160E+02 0.270E+01 0.269E+01 -.129E+00 -.135E-03 -.307E-03 -.884E-04
-.163E+03 0.905E+02 0.389E+02 0.166E+03 -.921E+02 -.389E+02 -.300E+01 0.154E+01 -.808E-01 0.127E-03 0.505E-03 -.172E-03
0.100E+03 -.111E+03 -.127E+03 -.101E+03 0.113E+03 0.128E+03 0.981E+00 -.188E+01 -.205E+01 0.247E-04 0.392E-03 -.176E-03
-.495E+02 -.162E+03 0.761E+02 0.503E+02 0.165E+03 -.766E+02 -.848E+00 -.298E+01 0.577E+00 0.100E-03 -.332E-03 -.417E-05
0.563E+01 0.412E+02 -.308E+02 -.542E+01 -.437E+02 0.327E+02 -.253E+00 0.261E+01 -.188E+01 -.137E-04 -.548E-04 -.389E-05
0.437E+02 0.192E+02 0.284E+02 -.460E+02 -.194E+02 -.304E+02 0.235E+01 0.202E+00 0.208E+01 -.610E-05 -.149E-04 0.485E-05
-.270E+02 0.263E+02 0.408E+02 0.280E+02 -.277E+02 -.434E+02 -.971E+00 0.142E+01 0.266E+01 0.833E-05 0.176E-04 -.144E-04
-.434E+02 0.130E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.208E+01 0.280E+00 -.235E+01 0.572E-05 0.308E-04 -.178E-04
0.491E+02 -.201E+02 -.115E+02 -.523E+02 0.210E+02 0.115E+02 0.310E+01 -.874E+00 0.609E-01 0.180E-04 0.112E-04 0.132E-04
-.114E+02 -.291E+02 -.458E+02 0.131E+02 0.306E+02 0.481E+02 -.165E+01 -.148E+01 -.228E+01 -.513E-05 0.437E-04 0.175E-04
-.127E+01 -.122E+02 0.139E+02 0.325E+01 0.160E+02 -.165E+02 -.200E+01 -.387E+01 0.252E+01 0.409E-05 -.303E-04 0.353E-04
0.325E+01 -.268E+02 0.484E+02 -.387E+01 0.279E+02 -.513E+02 0.565E+00 -.101E+01 0.300E+01 0.267E-04 -.536E-05 0.570E-05
-.276E+02 -.411E+02 -.182E+02 0.290E+02 0.433E+02 0.200E+02 -.133E+01 -.217E+01 -.190E+01 -.303E-04 -.113E-04 -.266E-04
0.170E+02 0.713E+01 -.106E+02 -.190E+02 -.110E+02 0.131E+02 0.200E+01 0.386E+01 -.253E+01 0.413E-04 0.365E-04 -.281E-05
-----------------------------------------------------------------------------------------------
-.119E+01 -.112E+02 -.617E+01 0.639E-13 0.764E-13 0.178E-13 0.119E+01 0.112E+02 0.616E+01 0.150E-03 0.523E-03 -.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73721 2.31980 4.95701 -0.189669 -0.010552 0.113709
5.98023 4.62706 4.22312 -0.061841 -0.127914 0.040016
3.06890 3.48794 6.78280 0.012268 -0.093620 0.027985
3.52445 5.46735 5.03743 -0.008820 0.092005 0.119514
3.33289 2.18152 5.81096 0.156470 -0.033467 -0.157742
6.15396 3.01816 4.51675 0.074132 -0.044303 0.001725
2.90732 5.10401 6.53167 0.135143 0.113412 -0.288844
4.96040 5.90687 4.34998 -0.050660 -0.009333 0.005506
3.44488 0.98313 6.67989 -0.041840 0.078305 0.037419
2.21433 2.08138 4.82684 0.064506 -0.058924 0.044980
6.61453 2.35037 3.26444 -0.021362 0.060819 0.094835
7.13773 2.87886 5.62863 -0.003874 -0.050192 -0.040711
1.47891 5.50202 6.51197 -0.058518 -0.039775 0.048754
3.67893 5.80372 7.59348 -0.010911 0.039269 0.025489
3.44163 9.13967 5.00796 -0.012718 -0.071647 -0.005481
4.69351 6.38452 2.96948 -0.058815 0.094015 0.051043
5.58735 6.92709 5.23304 0.078580 0.045185 -0.071801
3.14370 8.56172 5.38514 -0.002070 0.016717 -0.046397
-----------------------------------------------------------------------------------
total drift: -0.007609 -0.004074 -0.007259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2814241635 eV
energy without entropy= -91.2953835070 energy(sigma->0) = -91.28607728
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.979 0.004 4.216
2 1.236 2.974 0.005 4.215
3 1.240 2.965 0.006 4.211
4 1.239 2.962 0.005 4.206
5 0.673 0.950 0.301 1.923
6 0.671 0.952 0.307 1.930
7 0.676 0.958 0.300 1.934
8 0.674 0.956 0.304 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.703
User time (sec): 159.855
System time (sec): 0.848
Elapsed time (sec): 160.825
Maximum memory used (kb): 887440.
Average memory used (kb): N/A
Minor page faults: 177497
Major page faults: 0
Voluntary context switches: 2907