iterations/neb0_image07_iter190_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 05:21:21
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 0.472 0.236 0.496- 5 1.64 6 1.64
2 0.598 0.463 0.421- 8 1.64 6 1.64
3 0.305 0.348 0.680- 5 1.65 7 1.65
4 0.353 0.544 0.505- 8 1.65 7 1.65
5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.436- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.346 0.100 0.665- 5 1.48
10 0.222 0.211 0.481- 5 1.49
11 0.663 0.236 0.327- 6 1.49
12 0.712 0.287 0.562- 6 1.48
13 0.148 0.550 0.654- 7 1.49
14 0.368 0.582 0.759- 7 1.49
15 0.345 0.909 0.500- 18 0.75
16 0.467 0.641 0.300- 8 1.48
17 0.558 0.692 0.525- 8 1.49
18 0.316 0.850 0.536- 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)
0.472449140 0.236436610 0.495518040
0.598118680 0.462920220 0.420707940
0.305129270 0.347911040 0.680121090
0.353178960 0.544307680 0.504660360
0.332974770 0.220155730 0.579739540
0.615448530 0.302609630 0.450914580
0.291026740 0.510376370 0.653803910
0.495921170 0.590288590 0.436196840
0.345689200 0.099572560 0.664832250
0.221836380 0.211205670 0.481064720
0.663420730 0.236270770 0.326977680
0.712199960 0.286595350 0.562418060
0.147552300 0.549592680 0.654322780
0.368304370 0.582055120 0.759417640
0.345433080 0.908917700 0.499508030
0.467177770 0.641131550 0.299955980
0.558005170 0.691778590 0.525156350
0.316219750 0.850391950 0.535742000
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)
0.47244914 0.23643661 0.49551804
0.59811868 0.46292022 0.42070794
0.30512927 0.34791104 0.68012109
0.35317896 0.54430768 0.50466036
0.33297477 0.22015573 0.57973954
0.61544853 0.30260963 0.45091458
0.29102674 0.51037637 0.65380391
0.49592117 0.59028859 0.43619684
0.34568920 0.09957256 0.66483225
0.22183638 0.21120567 0.48106472
0.66342073 0.23627077 0.32697768
0.71219996 0.28659535 0.56241806
0.14755230 0.54959268 0.65432278
0.36830437 0.58205512 0.75941764
0.34543308 0.90891770 0.49950803
0.46717777 0.64113155 0.29995598
0.55800517 0.69177859 0.52515635
0.31621975 0.85039195 0.53574200
position of ions in cartesian coordinates (Angst):
4.72449140 2.36436610 4.95518040
5.98118680 4.62920220 4.20707940
3.05129270 3.47911040 6.80121090
3.53178960 5.44307680 5.04660360
3.32974770 2.20155730 5.79739540
6.15448530 3.02609630 4.50914580
2.91026740 5.10376370 6.53803910
4.95921170 5.90288590 4.36196840
3.45689200 0.99572560 6.64832250
2.21836380 2.11205670 4.81064720
6.63420730 2.36270770 3.26977680
7.12199960 2.86595350 5.62418060
1.47552300 5.49592680 6.54322780
3.68304370 5.82055120 7.59417640
3.45433080 9.08917700 4.99508030
4.67177770 6.41131550 2.99955980
5.58005170 6.91778590 5.25156350
3.16219750 8.50391950 5.35742000
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3717031E+03 (-0.1432613E+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 = 1109.95246834
-Hartree energ DENC = -2900.72559424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19877011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00111806
eigenvalues EBANDS = -270.44845516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.70312510 eV
energy without entropy = 371.70200704 energy(sigma->0) = 371.70275241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682987E+03 (-0.3557244E+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 = 1109.95246834
-Hartree energ DENC = -2900.72559424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19877011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00877969
eigenvalues EBANDS = -638.75479885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40444304 eV
energy without entropy = 3.39566335 energy(sigma->0) = 3.40151647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9989553E+02 (-0.9957406E+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 = 1109.95246834
-Hartree energ DENC = -2900.72559424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19877011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01572598
eigenvalues EBANDS = -738.65727158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49108341 eV
energy without entropy = -96.50680938 energy(sigma->0) = -96.49632540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4613483E+01 (-0.4601333E+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 = 1109.95246834
-Hartree energ DENC = -2900.72559424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19877011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02030616
eigenvalues EBANDS = -743.27533466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10456631 eV
energy without entropy = -101.12487247 energy(sigma->0) = -101.11133503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9374321E-01 (-0.9368728E-01)
number of electron 49.9999940 magnetization
augmentation part 2.6923596 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -2900.72559424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19877011
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01998771
eigenvalues EBANDS = -743.36875942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19830952 eV
energy without entropy = -101.21829723 energy(sigma->0) = -101.20497209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8620534E+01 (-0.3058380E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1265609 magnetization
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
1.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3002.20701953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00714041
PAW double counting = 3158.06292072 -3096.44379284
entropy T*S EENTRO = 0.02152085
eigenvalues EBANDS = -638.60616456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57777541 eV
energy without entropy = -92.59929626 energy(sigma->0) = -92.58494903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8570197E+00 (-0.1744111E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0395319 magnetization
Broyden mixing:
rms(total) = 0.47914E+00 rms(broyden)= 0.47908E+00
rms(prec ) = 0.58260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1150 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3028.92841564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19054053
PAW double counting = 4883.06983976 -4821.57741832
entropy T*S EENTRO = 0.01872753
eigenvalues EBANDS = -613.08164907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72075567 eV
energy without entropy = -91.73948320 energy(sigma->0) = -91.72699818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3716662E+00 (-0.5277777E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0591658 magnetization
Broyden mixing:
rms(total) = 0.16360E+00 rms(broyden)= 0.16359E+00
rms(prec ) = 0.22251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2006 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3044.43067624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47262737
PAW double counting = 5648.52097836 -5587.03923175
entropy T*S EENTRO = 0.01604920
eigenvalues EBANDS = -598.47645593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34908946 eV
energy without entropy = -91.36513866 energy(sigma->0) = -91.35443919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8196547E-01 (-0.1315668E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0612586 magnetization
Broyden mixing:
rms(total) = 0.41968E-01 rms(broyden)= 0.41946E-01
rms(prec ) = 0.84717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.4354 1.0983 1.0983 1.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3060.23495640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47485395
PAW double counting = 5953.67048592 -5892.24332054
entropy T*S EENTRO = 0.01544659
eigenvalues EBANDS = -583.53725305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26712399 eV
energy without entropy = -91.28257058 energy(sigma->0) = -91.27227286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8435340E-02 (-0.4212801E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0510929 magnetization
Broyden mixing:
rms(total) = 0.29290E-01 rms(broyden)= 0.29280E-01
rms(prec ) = 0.52439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.4947 2.4947 0.9585 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3069.95030580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85194938
PAW double counting = 5967.91511292 -5906.50115398
entropy T*S EENTRO = 0.01589825
eigenvalues EBANDS = -574.17780895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25868865 eV
energy without entropy = -91.27458690 energy(sigma->0) = -91.26398807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4322274E-02 (-0.1187721E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0577654 magnetization
Broyden mixing:
rms(total) = 0.14004E-01 rms(broyden)= 0.13996E-01
rms(prec ) = 0.29460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
2.7526 2.0201 1.6963 0.9636 1.1706 1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3071.44525517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77037609
PAW double counting = 5888.82806103 -5827.36845145
entropy T*S EENTRO = 0.01608305
eigenvalues EBANDS = -572.65144401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26301092 eV
energy without entropy = -91.27909398 energy(sigma->0) = -91.26837194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2839154E-02 (-0.2403504E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0575187 magnetization
Broyden mixing:
rms(total) = 0.95286E-02 rms(broyden)= 0.95280E-02
rms(prec ) = 0.18787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
3.7311 2.5567 2.0825 1.1576 1.1576 0.9666 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3074.24631818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86812799
PAW double counting = 5908.93157394 -5847.47144685
entropy T*S EENTRO = 0.01595179
eigenvalues EBANDS = -569.95135830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26585008 eV
energy without entropy = -91.28180186 energy(sigma->0) = -91.27116734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3969592E-02 (-0.1714655E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0559284 magnetization
Broyden mixing:
rms(total) = 0.50470E-02 rms(broyden)= 0.50444E-02
rms(prec ) = 0.93292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7361
3.7964 2.4622 2.1546 0.9399 1.1248 1.1248 1.1431 1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.11252177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88526667
PAW double counting = 5905.30533637 -5843.84232874
entropy T*S EENTRO = 0.01594758
eigenvalues EBANDS = -568.10913933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26981967 eV
energy without entropy = -91.28576725 energy(sigma->0) = -91.27513553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2761714E-02 (-0.5933501E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0568400 magnetization
Broyden mixing:
rms(total) = 0.35272E-02 rms(broyden)= 0.35255E-02
rms(prec ) = 0.63034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
5.1996 2.4973 2.4973 1.1326 1.1326 0.9071 1.2973 1.0719 1.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.38253477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88082598
PAW double counting = 5907.06320914 -5845.60016757
entropy T*S EENTRO = 0.01617884
eigenvalues EBANDS = -567.83771255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27258139 eV
energy without entropy = -91.28876023 energy(sigma->0) = -91.27797433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1973970E-02 (-0.3842804E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0557501 magnetization
Broyden mixing:
rms(total) = 0.32330E-02 rms(broyden)= 0.32314E-02
rms(prec ) = 0.47515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
5.8142 2.7302 2.1816 1.9597 1.1338 1.1338 0.9435 0.9435 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.83328889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89186795
PAW double counting = 5913.29283015 -5851.83398958
entropy T*S EENTRO = 0.01619664
eigenvalues EBANDS = -567.39579117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27455535 eV
energy without entropy = -91.29075200 energy(sigma->0) = -91.27995424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8449389E-03 (-0.1395914E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0559349 magnetization
Broyden mixing:
rms(total) = 0.11818E-02 rms(broyden)= 0.11806E-02
rms(prec ) = 0.22647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.7757 3.1083 2.5499 1.8919 1.2680 0.9478 1.0152 1.1729 1.1729 1.0254
1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.75321641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88233289
PAW double counting = 5909.67930840 -5848.21891261
entropy T*S EENTRO = 0.01610723
eigenvalues EBANDS = -567.46863935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27540029 eV
energy without entropy = -91.29150752 energy(sigma->0) = -91.28076937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8267962E-03 (-0.1132610E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0560004 magnetization
Broyden mixing:
rms(total) = 0.14968E-02 rms(broyden)= 0.14963E-02
rms(prec ) = 0.19654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
6.9854 3.3429 2.5160 2.1549 1.5318 1.0001 1.0001 1.1544 1.1544 0.9535
0.9535 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.73865526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88116004
PAW double counting = 5910.03683245 -5848.57590534
entropy T*S EENTRO = 0.01607199
eigenvalues EBANDS = -567.48335051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27622709 eV
energy without entropy = -91.29229909 energy(sigma->0) = -91.28158442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1887060E-03 (-0.1642072E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0561379 magnetization
Broyden mixing:
rms(total) = 0.94825E-03 rms(broyden)= 0.94812E-03
rms(prec ) = 0.12323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9831
7.2150 3.5424 2.4435 2.4435 1.1277 1.1277 1.1809 1.1809 1.2845 1.2845
1.1259 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.69590357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87803929
PAW double counting = 5908.07164193 -5846.61005931
entropy T*S EENTRO = 0.01611115
eigenvalues EBANDS = -567.52386482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27641580 eV
energy without entropy = -91.29252695 energy(sigma->0) = -91.28178618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1369124E-03 (-0.5187371E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0561145 magnetization
Broyden mixing:
rms(total) = 0.98122E-03 rms(broyden)= 0.98020E-03
rms(prec ) = 0.12644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
7.4072 4.1635 2.4786 2.4786 1.8874 1.1501 1.1501 1.1575 1.1575 1.0863
1.0863 0.9177 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.68379270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87753645
PAW double counting = 5908.10358956 -5846.64199551
entropy T*S EENTRO = 0.01614859
eigenvalues EBANDS = -567.53565862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27655271 eV
energy without entropy = -91.29270129 energy(sigma->0) = -91.28193557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3176560E-04 (-0.8900653E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0560326 magnetization
Broyden mixing:
rms(total) = 0.35655E-03 rms(broyden)= 0.35634E-03
rms(prec ) = 0.47014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
7.7356 4.4925 2.7459 2.4646 1.9344 1.0599 1.0599 1.1683 1.1683 1.0693
1.0693 0.9415 0.9415 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.69638512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87872944
PAW double counting = 5908.55771374 -5847.09623839
entropy T*S EENTRO = 0.01611181
eigenvalues EBANDS = -567.52413548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27658447 eV
energy without entropy = -91.29269628 energy(sigma->0) = -91.28195508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2091931E-04 (-0.5055025E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0559789 magnetization
Broyden mixing:
rms(total) = 0.18559E-03 rms(broyden)= 0.18536E-03
rms(prec ) = 0.25710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.8777 4.7065 2.7446 2.6187 1.8674 1.8674 1.1261 1.1261 1.1044 1.1044
1.1291 1.1291 0.9346 0.9346 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.70042513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87912781
PAW double counting = 5908.57423648 -5847.11289033
entropy T*S EENTRO = 0.01611954
eigenvalues EBANDS = -567.52039330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27660539 eV
energy without entropy = -91.29272493 energy(sigma->0) = -91.28197857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1630741E-04 (-0.2660365E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0559747 magnetization
Broyden mixing:
rms(total) = 0.10740E-03 rms(broyden)= 0.10724E-03
rms(prec ) = 0.14165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
7.9905 4.9384 2.9713 2.6661 2.2311 2.0271 1.0844 1.0844 1.1388 1.1388
1.0220 1.0220 1.0128 1.0128 0.9387 0.9387 0.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.70006702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87914228
PAW double counting = 5908.56818304 -5847.10691427
entropy T*S EENTRO = 0.01611191
eigenvalues EBANDS = -567.52069718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27662170 eV
energy without entropy = -91.29273361 energy(sigma->0) = -91.28199234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2360398E-05 (-0.1357494E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0559747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95246834
-Hartree energ DENC = -3076.69940424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87910197
PAW double counting = 5908.56717886 -5847.10590856
entropy T*S EENTRO = 0.01610654
eigenvalues EBANDS = -567.52131816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27662406 eV
energy without entropy = -91.29273060 energy(sigma->0) = -91.28199291
--------------------------------------------------------------------------------------------------------
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 -79.7267 2 -79.7136 3 -79.6710 4 -79.7689 5 -93.1019
6 -93.1423 7 -93.2027 8 -93.1462 9 -39.6575 10 -39.6278
11 -39.7035 12 -39.6376 13 -39.7706 14 -39.7713 15 -40.5925
16 -39.7279 17 -39.6993 18 -40.5879
E-fermi : -5.7225 XC(G=0): -2.5768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3697 2.00000
2 -23.8303 2.00000
3 -23.7867 2.00000
4 -23.2631 2.00000
5 -14.2299 2.00000
6 -13.1165 2.00000
7 -12.9447 2.00000
8 -11.0260 2.00000
9 -10.3902 2.00000
10 -9.6364 2.00000
11 -9.3907 2.00000
12 -9.3231 2.00000
13 -9.2112 2.00000
14 -9.0547 2.00000
15 -8.7438 2.00000
16 -8.6512 2.00000
17 -8.1234 2.00000
18 -7.6961 2.00000
19 -7.5105 2.00000
20 -7.2299 2.00000
21 -7.0106 2.00000
22 -6.9121 2.00000
23 -6.2879 2.00048
24 -6.1284 2.01450
25 -5.8801 1.97383
26 0.1946 0.00000
27 0.3593 0.00000
28 0.5710 0.00000
29 0.5795 0.00000
30 0.6903 0.00000
31 1.1713 0.00000
32 1.3885 0.00000
33 1.5169 0.00000
34 1.5581 0.00000
35 1.7617 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3701 2.00000
2 -23.8309 2.00000
3 -23.7871 2.00000
4 -23.2636 2.00000
5 -14.2301 2.00000
6 -13.1169 2.00000
7 -12.9451 2.00000
8 -11.0265 2.00000
9 -10.3889 2.00000
10 -9.6377 2.00000
11 -9.3906 2.00000
12 -9.3246 2.00000
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14 -9.0548 2.00000
15 -8.7430 2.00000
16 -8.6522 2.00000
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18 -7.6973 2.00000
19 -7.5118 2.00000
20 -7.2299 2.00000
21 -7.0117 2.00000
22 -6.9128 2.00000
23 -6.2877 2.00048
24 -6.1281 2.01458
25 -5.8854 1.98739
26 0.3045 0.00000
27 0.3445 0.00000
28 0.4994 0.00000
29 0.7002 0.00000
30 0.7830 0.00000
31 0.9729 0.00000
32 1.2962 0.00000
33 1.5022 0.00000
34 1.5605 0.00000
35 1.7250 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3700 2.00000
2 -23.8308 2.00000
3 -23.7872 2.00000
4 -23.2636 2.00000
5 -14.2295 2.00000
6 -13.1184 2.00000
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8 -11.0261 2.00000
9 -10.3222 2.00000
10 -9.6942 2.00000
11 -9.5180 2.00000
12 -9.3590 2.00000
13 -9.2406 2.00000
14 -8.8459 2.00000
15 -8.7376 2.00000
16 -8.6480 2.00000
17 -8.1538 2.00000
18 -7.6962 2.00000
19 -7.5100 2.00000
20 -7.2255 2.00000
21 -7.0233 2.00000
22 -6.9186 2.00000
23 -6.2842 2.00052
24 -6.1281 2.01459
25 -5.8828 1.98093
26 0.2644 0.00000
27 0.2975 0.00000
28 0.5017 0.00000
29 0.5718 0.00000
30 0.9476 0.00000
31 0.9924 0.00000
32 1.3442 0.00000
33 1.5893 0.00000
34 1.7246 0.00000
35 1.8151 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3701 2.00000
2 -23.8309 2.00000
3 -23.7870 2.00000
4 -23.2637 2.00000
5 -14.2301 2.00000
6 -13.1168 2.00000
7 -12.9450 2.00000
8 -11.0266 2.00000
9 -10.3902 2.00000
10 -9.6370 2.00000
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12 -9.3237 2.00000
13 -9.2118 2.00000
14 -9.0554 2.00000
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17 -8.1242 2.00000
18 -7.6969 2.00000
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20 -7.2309 2.00000
21 -7.0098 2.00000
22 -6.9130 2.00000
23 -6.2901 2.00045
24 -6.1285 2.01450
25 -5.8816 1.97785
26 0.2401 0.00000
27 0.4641 0.00000
28 0.5276 0.00000
29 0.6874 0.00000
30 0.7021 0.00000
31 0.8022 0.00000
32 1.3532 0.00000
33 1.4583 0.00000
34 1.7152 0.00000
35 1.7654 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3700 2.00000
2 -23.8309 2.00000
3 -23.7871 2.00000
4 -23.2636 2.00000
5 -14.2294 2.00000
6 -13.1186 2.00000
7 -12.9462 2.00000
8 -11.0259 2.00000
9 -10.3205 2.00000
10 -9.6944 2.00000
11 -9.5185 2.00000
12 -9.3598 2.00000
13 -9.2420 2.00000
14 -8.8449 2.00000
15 -8.7366 2.00000
16 -8.6486 2.00000
17 -8.1535 2.00000
18 -7.6964 2.00000
19 -7.5104 2.00000
20 -7.2247 2.00000
21 -7.0238 2.00000
22 -6.9182 2.00000
23 -6.2833 2.00054
24 -6.1274 2.01476
25 -5.8875 1.99230
26 0.2927 0.00000
27 0.3546 0.00000
28 0.4881 0.00000
29 0.6701 0.00000
30 0.9429 0.00000
31 1.0441 0.00000
32 1.4062 0.00000
33 1.4217 0.00000
34 1.5307 0.00000
35 1.6573 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3701 2.00000
2 -23.8307 2.00000
3 -23.7871 2.00000
4 -23.2636 2.00000
5 -14.2294 2.00000
6 -13.1184 2.00000
7 -12.9463 2.00000
8 -11.0259 2.00000
9 -10.3219 2.00000
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11 -9.5182 2.00000
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13 -9.2408 2.00000
14 -8.8459 2.00000
15 -8.7377 2.00000
16 -8.6474 2.00000
17 -8.1541 2.00000
18 -7.6962 2.00000
19 -7.5100 2.00000
20 -7.2255 2.00000
21 -7.0221 2.00000
22 -6.9184 2.00000
23 -6.2858 2.00050
24 -6.1275 2.01474
25 -5.8835 1.98279
26 0.2165 0.00000
27 0.3474 0.00000
28 0.5769 0.00000
29 0.6429 0.00000
30 0.9217 0.00000
31 1.1189 0.00000
32 1.2683 0.00000
33 1.4380 0.00000
34 1.4980 0.00000
35 1.7558 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3700 2.00000
2 -23.8309 2.00000
3 -23.7870 2.00000
4 -23.2637 2.00000
5 -14.2301 2.00000
6 -13.1169 2.00000
7 -12.9450 2.00000
8 -11.0265 2.00000
9 -10.3886 2.00000
10 -9.6379 2.00000
11 -9.3907 2.00000
12 -9.3246 2.00000
13 -9.2130 2.00000
14 -9.0551 2.00000
15 -8.7429 2.00000
16 -8.6515 2.00000
17 -8.1241 2.00000
18 -7.6970 2.00000
19 -7.5119 2.00000
20 -7.2300 2.00000
21 -7.0104 2.00000
22 -6.9128 2.00000
23 -6.2891 2.00046
24 -6.1272 2.01479
25 -5.8866 1.99033
26 0.2686 0.00000
27 0.4310 0.00000
28 0.5022 0.00000
29 0.7176 0.00000
30 0.9297 0.00000
31 0.9701 0.00000
32 1.2007 0.00000
33 1.3575 0.00000
34 1.6536 0.00000
35 1.6890 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3696 2.00000
2 -23.8305 2.00000
3 -23.7868 2.00000
4 -23.2632 2.00000
5 -14.2293 2.00000
6 -13.1183 2.00000
7 -12.9460 2.00000
8 -11.0255 2.00000
9 -10.3201 2.00000
10 -9.6941 2.00000
11 -9.5183 2.00000
12 -9.3593 2.00000
13 -9.2421 2.00000
14 -8.8445 2.00000
15 -8.7363 2.00000
16 -8.6477 2.00000
17 -8.1536 2.00000
18 -7.6958 2.00000
19 -7.5100 2.00000
20 -7.2239 2.00000
21 -7.0220 2.00000
22 -6.9175 2.00000
23 -6.2842 2.00052
24 -6.1260 2.01511
25 -5.8878 1.99304
26 0.2318 0.00000
27 0.3865 0.00000
28 0.5373 0.00000
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30 1.0832 0.00000
31 1.1852 0.00000
32 1.3823 0.00000
33 1.4328 0.00000
34 1.5164 0.00000
35 1.6650 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
13.689 -16.773 -0.024 -0.019 -0.002 0.031 0.024 0.003
-16.773 20.582 0.031 0.024 0.003 -0.039 -0.031 -0.003
-0.024 0.031 -10.244 0.013 -0.040 12.654 -0.017 0.053
-0.019 0.024 0.013 -10.255 0.063 -0.017 12.668 -0.085
-0.002 0.003 -0.040 0.063 -10.362 0.053 -0.085 12.811
0.031 -0.039 12.654 -0.017 0.053 -15.550 0.023 -0.071
0.024 -0.031 -0.017 12.668 -0.085 0.023 -15.569 0.114
0.003 -0.003 0.053 -0.085 12.811 -0.071 0.114 -15.761
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.086 0.067 0.005 0.035 0.027 0.002
0.584 0.141 0.079 0.062 0.006 0.016 0.012 0.001
0.086 0.079 2.256 -0.034 0.081 0.269 -0.019 0.054
0.067 0.062 -0.034 2.294 -0.123 -0.019 0.286 -0.086
0.005 0.006 0.081 -0.123 2.500 0.054 -0.086 0.430
0.035 0.016 0.269 -0.019 0.054 0.036 -0.006 0.015
0.027 0.012 -0.019 0.286 -0.086 -0.006 0.042 -0.024
0.002 0.001 0.054 -0.086 0.430 0.015 -0.024 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 339.13054 1122.09758 -351.27778 -64.17051 -133.11874 -708.88314
Hartree 991.49318 1601.79534 483.41067 -48.78876 -88.47367 -459.28576
E(xc) -204.51970 -204.13134 -204.90927 0.06452 -0.17255 -0.63273
Local -1905.32807 -3285.32471 -722.28958 114.92320 215.18043 1144.10833
n-local 14.91890 14.86700 15.76690 -1.20619 0.88826 0.78417
augment 7.40097 7.01526 7.86522 0.08769 0.07599 0.77052
Kinetic 746.71269 734.52449 760.87201 -0.83088 5.48865 23.12546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6584451 -1.6233199 -3.0287763 0.0790827 -0.1316310 -0.0131447
in kB -4.2593005 -2.6008463 -4.8526367 0.1267045 -0.2108963 -0.0210602
external PRESSURE = -3.9042612 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.174E+03 0.596E+02 0.345E+02 -.184E+03 -.674E+02 0.883E+00 0.995E+01 0.776E+01 0.140E-03 -.186E-03 -.134E-03
-.188E+03 -.689E+02 0.108E+03 0.205E+03 0.752E+02 -.117E+03 -.164E+02 -.629E+01 0.903E+01 0.259E-03 0.222E-03 -.218E-03
0.997E+02 0.598E+02 -.212E+03 -.102E+03 -.665E+02 0.236E+03 0.236E+01 0.688E+01 -.239E+02 -.430E-03 0.239E-03 -.581E-04
0.128E+03 -.120E+03 0.812E+02 -.143E+03 0.118E+03 -.966E+02 0.155E+02 0.215E+01 0.155E+02 -.205E-03 0.268E-03 -.203E-03
0.103E+03 0.151E+03 -.141E+02 -.105E+03 -.154E+03 0.141E+02 0.229E+01 0.264E+01 0.546E-01 -.197E-03 -.668E-03 -.314E-03
-.165E+03 0.936E+02 0.393E+02 0.168E+03 -.951E+02 -.390E+02 -.308E+01 0.143E+01 -.156E+00 0.190E-03 0.815E-03 -.239E-03
0.994E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.921E+00 -.208E+01 -.178E+01 -.108E-04 0.901E-03 -.362E-03
-.501E+02 -.164E+03 0.743E+02 0.508E+02 0.167E+03 -.749E+02 -.668E+00 -.312E+01 0.518E+00 0.971E-04 -.582E-03 0.292E-04
0.525E+01 0.421E+02 -.301E+02 -.503E+01 -.447E+02 0.321E+02 -.294E+00 0.263E+01 -.186E+01 -.222E-04 -.757E-04 -.172E-05
0.439E+02 0.193E+02 0.289E+02 -.462E+02 -.196E+02 -.310E+02 0.236E+01 0.179E+00 0.210E+01 -.190E-04 -.245E-04 -.459E-05
-.275E+02 0.266E+02 0.406E+02 0.285E+02 -.280E+02 -.432E+02 -.104E+01 0.143E+01 0.268E+01 0.677E-05 0.349E-04 -.138E-04
-.434E+02 0.137E+02 -.292E+02 0.456E+02 -.140E+02 0.316E+02 -.207E+01 0.340E+00 -.240E+01 0.143E-04 0.456E-04 -.148E-04
0.489E+02 -.202E+02 -.120E+02 -.520E+02 0.210E+02 0.120E+02 0.309E+01 -.840E+00 -.113E-01 0.263E-04 0.281E-04 0.538E-05
-.114E+02 -.294E+02 -.455E+02 0.130E+02 0.308E+02 0.477E+02 -.163E+01 -.151E+01 -.224E+01 -.173E-04 0.619E-04 0.140E-04
-.132E+01 -.138E+02 0.136E+02 0.335E+01 0.179E+02 -.161E+02 -.199E+01 -.398E+01 0.246E+01 -.835E-05 -.294E-04 0.385E-04
0.371E+01 -.277E+02 0.480E+02 -.437E+01 0.288E+02 -.510E+02 0.622E+00 -.109E+01 0.298E+01 0.170E-04 -.240E-04 0.169E-04
-.277E+02 -.412E+02 -.186E+02 0.291E+02 0.434E+02 0.205E+02 -.132E+01 -.218E+01 -.192E+01 -.344E-04 -.277E-04 -.214E-04
0.170E+02 0.605E+01 -.101E+02 -.190E+02 -.101E+02 0.126E+02 0.200E+01 0.397E+01 -.248E+01 0.251E-04 0.291E-04 0.682E-05
-----------------------------------------------------------------------------------------------
-.158E+01 -.105E+02 -.635E+01 0.107E-13 0.135E-12 -.480E-13 0.158E+01 0.105E+02 0.634E+01 -.169E-03 0.103E-02 -.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72449 2.36437 4.95518 0.077128 -0.068523 -0.095365
5.98119 4.62920 4.20708 -0.003206 0.023239 0.009151
3.05129 3.47911 6.80121 0.026986 0.192325 -0.001244
3.53179 5.44308 5.04660 -0.081954 0.111358 0.069447
3.32975 2.20156 5.79740 -0.018422 -0.081730 0.024904
6.15449 3.02610 4.50915 -0.002544 -0.047774 0.067930
2.91027 5.10376 6.53804 0.002605 -0.080829 -0.001951
4.95921 5.90289 4.36197 -0.016198 0.042515 -0.040504
3.45689 0.99573 6.64832 -0.068254 -0.009720 0.053114
2.21836 2.11206 4.81065 -0.003513 -0.071975 0.002628
6.63421 2.36271 3.26978 -0.045061 -0.020101 -0.009412
7.12200 2.86595 5.62418 0.076259 -0.020524 0.044462
1.47552 5.49593 6.54323 0.026022 -0.021188 -0.015268
3.68304 5.82055 7.59418 -0.022969 -0.031222 -0.030432
3.45433 9.08918 4.99508 0.038965 0.045182 -0.065025
4.67178 6.41132 2.99956 -0.037366 0.074411 -0.008623
5.58005 6.91779 5.25156 0.109321 0.046695 -0.027501
3.16220 8.50392 5.35742 -0.057799 -0.082140 0.023689
-----------------------------------------------------------------------------------
total drift: -0.003484 0.013731 -0.007896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2766240612 eV
energy without entropy= -91.2927305981 energy(sigma->0) = -91.28199291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.986 0.004 4.222
2 1.236 2.976 0.005 4.218
3 1.241 2.961 0.006 4.208
4 1.239 2.966 0.005 4.210
5 0.674 0.958 0.308 1.940
6 0.672 0.958 0.311 1.941
7 0.675 0.956 0.298 1.929
8 0.675 0.959 0.306 1.940
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.627
User time (sec): 159.743
System time (sec): 0.884
Elapsed time (sec): 160.754
Maximum memory used (kb): 890280.
Average memory used (kb): N/A
Minor page faults: 177320
Major page faults: 0
Voluntary context switches: 3380