./iterations/neb0_image05_iter220_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 06:45:54
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 0.248 0.490- 6 1.64 5 1.65
2 0.564 0.501 0.503- 6 1.64 8 1.65
3 0.278 0.365 0.635- 5 1.63 7 1.64
4 0.184 0.601 0.528- 18 0.96 7 1.66
5 0.326 0.229 0.561- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.604 0.346 0.468- 12 1.48 11 1.49 2 1.64 1 1.64
7 0.241 0.523 0.663- 14 1.47 13 1.48 3 1.64 4 1.66
8 0.567 0.655 0.446- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.338 0.121 0.662- 5 1.49
10 0.228 0.188 0.457- 5 1.49
11 0.647 0.334 0.326- 6 1.49
12 0.711 0.301 0.561- 6 1.48
13 0.136 0.524 0.767- 7 1.48
14 0.364 0.594 0.701- 7 1.47
15 0.487 0.737 0.541- 8 1.49
16 0.502 0.660 0.312- 8 1.49
17 0.706 0.706 0.436- 8 1.49
18 0.252 0.640 0.473- 4 0.96
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)
0.474201360 0.247961310 0.489783310
0.564396700 0.500564940 0.502616140
0.277916620 0.365246990 0.635049670
0.184386740 0.600804710 0.528408800
0.326087850 0.228786420 0.561031120
0.603851530 0.345601530 0.468364390
0.241158990 0.522737800 0.663119030
0.566688410 0.655214270 0.446095440
0.338400610 0.120711350 0.662255850
0.228312890 0.188380810 0.456691260
0.647019290 0.333926660 0.326323050
0.710841710 0.301475000 0.560575400
0.135944860 0.524143600 0.766993320
0.364038880 0.593501680 0.700650830
0.486557620 0.737240610 0.541336090
0.501935780 0.659962550 0.312373740
0.706249440 0.706168800 0.436258180
0.252096730 0.640088970 0.473132560
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)
0.47420136 0.24796131 0.48978331
0.56439670 0.50056494 0.50261614
0.27791662 0.36524699 0.63504967
0.18438674 0.60080471 0.52840880
0.32608785 0.22878642 0.56103112
0.60385153 0.34560153 0.46836439
0.24115899 0.52273780 0.66311903
0.56668841 0.65521427 0.44609544
0.33840061 0.12071135 0.66225585
0.22831289 0.18838081 0.45669126
0.64701929 0.33392666 0.32632305
0.71084171 0.30147500 0.56057540
0.13594486 0.52414360 0.76699332
0.36403888 0.59350168 0.70065083
0.48655762 0.73724061 0.54133609
0.50193578 0.65996255 0.31237374
0.70624944 0.70616880 0.43625818
0.25209673 0.64008897 0.47313256
position of ions in cartesian coordinates (Angst):
4.74201360 2.47961310 4.89783310
5.64396700 5.00564940 5.02616140
2.77916620 3.65246990 6.35049670
1.84386740 6.00804710 5.28408800
3.26087850 2.28786420 5.61031120
6.03851530 3.45601530 4.68364390
2.41158990 5.22737800 6.63119030
5.66688410 6.55214270 4.46095440
3.38400610 1.20711350 6.62255850
2.28312890 1.88380810 4.56691260
6.47019290 3.33926660 3.26323050
7.10841710 3.01475000 5.60575400
1.35944860 5.24143600 7.66993320
3.64038880 5.93501680 7.00650830
4.86557620 7.37240610 5.41336090
5.01935780 6.59962550 3.12373740
7.06249440 7.06168800 4.36258180
2.52096730 6.40088970 4.73132560
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3695647E+03 (-0.1431356E+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 = 940.70632091
-Hartree energ DENC = -2733.02406641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04355556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00344330
eigenvalues EBANDS = -270.88244824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.56473650 eV
energy without entropy = 369.56817981 energy(sigma->0) = 369.56588427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3654641E+03 (-0.3510403E+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 = 940.70632091
-Hartree energ DENC = -2733.02406641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04355556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00651249
eigenvalues EBANDS = -636.35652526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.10061528 eV
energy without entropy = 4.09410278 energy(sigma->0) = 4.09844445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9983324E+02 (-0.9948530E+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 = 940.70632091
-Hartree energ DENC = -2733.02406641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04355556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01394864
eigenvalues EBANDS = -736.19720055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.73262386 eV
energy without entropy = -95.74657251 energy(sigma->0) = -95.73727341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4457519E+01 (-0.4447257E+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 = 940.70632091
-Hartree energ DENC = -2733.02406641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04355556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01561088
eigenvalues EBANDS = -740.65638196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19014304 eV
energy without entropy = -100.20575392 energy(sigma->0) = -100.19534666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8584324E-01 (-0.8580642E-01)
number of electron 49.9999955 magnetization
augmentation part 2.6756963 magnetization
Broyden mixing:
rms(total) = 0.22348E+01 rms(broyden)= 0.22338E+01
rms(prec ) = 0.27446E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2733.02406641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04355556
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01544956
eigenvalues EBANDS = -740.74206388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27598628 eV
energy without entropy = -100.29143584 energy(sigma->0) = -100.28113613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8656098E+01 (-0.3115182E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1104688 magnetization
Broyden mixing:
rms(total) = 0.11744E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.13092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2836.04917041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81897356
PAW double counting = 3120.15193121 -3058.57795921
entropy T*S EENTRO = 0.01566565
eigenvalues EBANDS = -634.32080154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61988863 eV
energy without entropy = -91.63555429 energy(sigma->0) = -91.62511052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8449668E+00 (-0.1746351E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0281988 magnetization
Broyden mixing:
rms(total) = 0.48306E+00 rms(broyden)= 0.48300E+00
rms(prec ) = 0.58879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1251 1.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2862.32453372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.91939245
PAW double counting = 4758.26273891 -4696.79926873
entropy T*S EENTRO = 0.01401669
eigenvalues EBANDS = -609.18873957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77492185 eV
energy without entropy = -90.78893854 energy(sigma->0) = -90.77959408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3807848E+00 (-0.5511630E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0497792 magnetization
Broyden mixing:
rms(total) = 0.16313E+00 rms(broyden)= 0.16311E+00
rms(prec ) = 0.22362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2050 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2878.02832139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19587301
PAW double counting = 5507.99968216 -5446.55518029
entropy T*S EENTRO = 0.01290730
eigenvalues EBANDS = -594.36056990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39413701 eV
energy without entropy = -90.40704431 energy(sigma->0) = -90.39843944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8249998E-01 (-0.1310299E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0532129 magnetization
Broyden mixing:
rms(total) = 0.43272E-01 rms(broyden)= 0.43249E-01
rms(prec ) = 0.86071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3733 1.1077 1.1077 1.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2893.83317393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19923642
PAW double counting = 5818.86222514 -5757.47871879
entropy T*S EENTRO = 0.01278820
eigenvalues EBANDS = -579.41546618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31163703 eV
energy without entropy = -90.32442523 energy(sigma->0) = -90.31589977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.6517001E-02 (-0.4766281E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0418149 magnetization
Broyden mixing:
rms(total) = 0.32498E-01 rms(broyden)= 0.32483E-01
rms(prec ) = 0.55252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.2704 2.2704 0.9283 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2902.79249207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56725262
PAW double counting = 5854.35065330 -5792.98274044
entropy T*S EENTRO = 0.01302916
eigenvalues EBANDS = -570.80229471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30512003 eV
energy without entropy = -90.31814920 energy(sigma->0) = -90.30946309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3204800E-02 (-0.7700274E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0450129 magnetization
Broyden mixing:
rms(total) = 0.13230E-01 rms(broyden)= 0.13227E-01
rms(prec ) = 0.33225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.6752 1.9714 1.0303 1.1533 1.2270 1.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2903.56441653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50446257
PAW double counting = 5800.35572961 -5738.95299217
entropy T*S EENTRO = 0.01313253
eigenvalues EBANDS = -570.00571294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30832483 eV
energy without entropy = -90.32145736 energy(sigma->0) = -90.31270234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2664169E-02 (-0.7038092E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0489908 magnetization
Broyden mixing:
rms(total) = 0.12849E-01 rms(broyden)= 0.12839E-01
rms(prec ) = 0.24238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
2.6412 2.6412 0.9617 1.1458 1.1458 1.0912 1.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2906.23646501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58616925
PAW double counting = 5801.83875227 -5740.42518329
entropy T*S EENTRO = 0.01314692
eigenvalues EBANDS = -567.42888123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31098900 eV
energy without entropy = -90.32413592 energy(sigma->0) = -90.31537131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2773480E-02 (-0.1742319E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0474982 magnetization
Broyden mixing:
rms(total) = 0.82822E-02 rms(broyden)= 0.82808E-02
rms(prec ) = 0.15654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
3.4398 2.5554 1.9927 0.9259 1.0801 1.0801 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2907.34329868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57601080
PAW double counting = 5780.92803505 -5719.51124267
entropy T*S EENTRO = 0.01325946
eigenvalues EBANDS = -566.31799855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31376248 eV
energy without entropy = -90.32702194 energy(sigma->0) = -90.31818230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3307205E-02 (-0.1527047E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0460779 magnetization
Broyden mixing:
rms(total) = 0.63850E-02 rms(broyden)= 0.63822E-02
rms(prec ) = 0.97984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
4.4875 2.5285 2.3160 1.1421 1.1421 1.0638 0.9063 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2908.96748238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61617131
PAW double counting = 5793.25157037 -5731.83598497
entropy T*S EENTRO = 0.01331194
eigenvalues EBANDS = -564.73612805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31706969 eV
energy without entropy = -90.33038162 energy(sigma->0) = -90.32150700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2292698E-02 (-0.3872553E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0453229 magnetization
Broyden mixing:
rms(total) = 0.45407E-02 rms(broyden)= 0.45397E-02
rms(prec ) = 0.67627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
5.2558 2.6963 2.2815 1.5101 1.0768 1.0768 1.0874 1.0874 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.45161330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62627502
PAW double counting = 5795.97412024 -5734.56071025
entropy T*S EENTRO = 0.01331148
eigenvalues EBANDS = -564.26221767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31936239 eV
energy without entropy = -90.33267386 energy(sigma->0) = -90.32379954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1934695E-02 (-0.1057317E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0475393 magnetization
Broyden mixing:
rms(total) = 0.45057E-02 rms(broyden)= 0.45009E-02
rms(prec ) = 0.60284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.3063 3.0194 2.4830 1.8694 1.0174 1.0174 1.1255 1.1255 0.9783 0.9310
0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.31803550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60659368
PAW double counting = 5789.45808972 -5728.03971930
entropy T*S EENTRO = 0.01332047
eigenvalues EBANDS = -564.38301825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32129708 eV
energy without entropy = -90.33461755 energy(sigma->0) = -90.32573724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6581596E-03 (-0.1539203E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0472050 magnetization
Broyden mixing:
rms(total) = 0.29063E-02 rms(broyden)= 0.29060E-02
rms(prec ) = 0.36509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
6.4522 2.9543 2.4152 2.0367 0.9883 0.9883 1.1168 1.1168 1.0089 1.0089
0.9350 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.41730270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60871935
PAW double counting = 5792.32086637 -5730.90368794
entropy T*S EENTRO = 0.01333379
eigenvalues EBANDS = -564.28535622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32195524 eV
energy without entropy = -90.33528903 energy(sigma->0) = -90.32639984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2032806E-03 (-0.6532886E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0469476 magnetization
Broyden mixing:
rms(total) = 0.13587E-02 rms(broyden)= 0.13579E-02
rms(prec ) = 0.18506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9571
7.1763 3.5846 2.4634 2.3265 1.6406 1.0379 1.0379 1.1561 1.1561 1.0183
1.0183 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.39787411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60758874
PAW double counting = 5792.92244843 -5731.50505995
entropy T*S EENTRO = 0.01331730
eigenvalues EBANDS = -564.30405104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32215852 eV
energy without entropy = -90.33547582 energy(sigma->0) = -90.32659762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3127568E-03 (-0.8711928E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0464198 magnetization
Broyden mixing:
rms(total) = 0.97372E-03 rms(broyden)= 0.97236E-03
rms(prec ) = 0.12355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.4333 3.9202 2.6051 2.2346 1.6394 1.0155 1.0155 1.0560 1.0560 1.0967
1.0967 0.9470 0.8729 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.42191682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60906042
PAW double counting = 5795.61275527 -5734.19581007
entropy T*S EENTRO = 0.01330077
eigenvalues EBANDS = -564.28133295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32247128 eV
energy without entropy = -90.33577204 energy(sigma->0) = -90.32690487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2678014E-04 (-0.8725432E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0464568 magnetization
Broyden mixing:
rms(total) = 0.83393E-03 rms(broyden)= 0.83385E-03
rms(prec ) = 0.10356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8866
7.3841 3.9621 2.6161 2.2825 1.8615 1.1117 1.1117 1.0568 1.0568 1.1124
1.1124 0.9311 0.9311 0.9345 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.40548018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60811971
PAW double counting = 5794.84923826 -5733.43213215
entropy T*S EENTRO = 0.01330754
eigenvalues EBANDS = -564.29702333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32249806 eV
energy without entropy = -90.33580560 energy(sigma->0) = -90.32693390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3873725E-04 (-0.9122075E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0465469 magnetization
Broyden mixing:
rms(total) = 0.48381E-03 rms(broyden)= 0.48362E-03
rms(prec ) = 0.60247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
7.7537 4.2569 2.6756 2.6756 2.0800 1.1401 1.1401 1.0473 1.0473 1.2562
1.1807 1.1807 0.9120 0.9120 0.9101 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.39483751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60786920
PAW double counting = 5793.92465525 -5732.50752451
entropy T*S EENTRO = 0.01331523
eigenvalues EBANDS = -564.30748655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32253679 eV
energy without entropy = -90.33585202 energy(sigma->0) = -90.32697520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1655399E-04 (-0.6633857E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0465579 magnetization
Broyden mixing:
rms(total) = 0.28528E-03 rms(broyden)= 0.28497E-03
rms(prec ) = 0.35911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9231
7.9737 4.4696 2.7623 2.7623 1.8829 1.8829 1.1244 1.1244 1.0569 1.0569
1.1140 1.1140 0.9237 0.9237 0.8961 0.8961 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.39173267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60785892
PAW double counting = 5793.40693128 -5731.98990683
entropy T*S EENTRO = 0.01331060
eigenvalues EBANDS = -564.31048675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32255335 eV
energy without entropy = -90.33586395 energy(sigma->0) = -90.32699021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2023459E-05 (-0.2796141E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0465579 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.70632091
-Hartree energ DENC = -2909.38405424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60734249
PAW double counting = 5793.30445594 -5731.88727480
entropy T*S EENTRO = 0.01330593
eigenvalues EBANDS = -564.31780280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32255537 eV
energy without entropy = -90.33586130 energy(sigma->0) = -90.32699068
--------------------------------------------------------------------------------------------------------
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 -79.6139 2 -79.8217 3 -79.6534 4 -79.5660 5 -93.0598
6 -93.0945 7 -92.9116 8 -92.9177 9 -39.5311 10 -39.5819
11 -39.6501 12 -39.6428 13 -39.6965 14 -39.5833 15 -39.9374
16 -39.9325 17 -39.9152 18 -44.0826
E-fermi : -5.6850 XC(G=0): -2.6297 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2290 2.00000
2 -24.0658 2.00000
3 -23.7176 2.00000
4 -23.3284 2.00000
5 -14.0931 2.00000
6 -13.5215 2.00000
7 -12.5287 2.00000
8 -11.6131 2.00000
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10 -9.7548 2.00000
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12 -9.2470 2.00000
13 -8.9009 2.00000
14 -8.8340 2.00000
15 -8.4677 2.00000
16 -8.0614 2.00000
17 -7.8547 2.00000
18 -7.8075 2.00000
19 -7.2075 2.00000
20 -6.9248 2.00000
21 -6.7598 2.00000
22 -6.6222 2.00000
23 -6.3262 2.00006
24 -6.1503 2.00485
25 -5.8508 1.99420
26 -0.1294 0.00000
27 0.1127 0.00000
28 0.3780 0.00000
29 0.6341 0.00000
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31 1.3184 0.00000
32 1.3743 0.00000
33 1.5754 0.00000
34 1.6640 0.00000
35 1.8798 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0663 2.00000
3 -23.7181 2.00000
4 -23.3289 2.00000
5 -14.0932 2.00000
6 -13.5219 2.00000
7 -12.5294 2.00000
8 -11.6129 2.00000
9 -10.5978 2.00000
10 -9.7541 2.00000
11 -9.6829 2.00000
12 -9.2476 2.00000
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14 -8.8346 2.00000
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19 -7.2104 2.00000
20 -6.9272 2.00000
21 -6.7615 2.00000
22 -6.6227 2.00000
23 -6.3264 2.00006
24 -6.1508 2.00481
25 -5.8536 2.00048
26 -0.0394 0.00000
27 0.3052 0.00000
28 0.3545 0.00000
29 0.5855 0.00000
30 0.8298 0.00000
31 0.9667 0.00000
32 1.2231 0.00000
33 1.4978 0.00000
34 1.6205 0.00000
35 1.7079 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0663 2.00000
3 -23.7182 2.00000
4 -23.3288 2.00000
5 -14.0928 2.00000
6 -13.5219 2.00000
7 -12.5304 2.00000
8 -11.6136 2.00000
9 -10.5931 2.00000
10 -9.7540 2.00000
11 -9.6911 2.00000
12 -9.2466 2.00000
13 -8.8982 2.00000
14 -8.8342 2.00000
15 -8.4705 2.00000
16 -8.0699 2.00000
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18 -7.8092 2.00000
19 -7.2083 2.00000
20 -6.9203 2.00000
21 -6.7621 2.00000
22 -6.6229 2.00000
23 -6.3283 2.00005
24 -6.1495 2.00493
25 -5.8490 1.99013
26 -0.0965 0.00000
27 0.1609 0.00000
28 0.5700 0.00000
29 0.6153 0.00000
30 0.6294 0.00000
31 1.0757 0.00000
32 1.3446 0.00000
33 1.4379 0.00000
34 1.5520 0.00000
35 1.8082 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0663 2.00000
3 -23.7182 2.00000
4 -23.3288 2.00000
5 -14.0933 2.00000
6 -13.5218 2.00000
7 -12.5291 2.00000
8 -11.6137 2.00000
9 -10.5972 2.00000
10 -9.7553 2.00000
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12 -9.2476 2.00000
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15 -8.4683 2.00000
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20 -6.9258 2.00000
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22 -6.6228 2.00000
23 -6.3273 2.00005
24 -6.1507 2.00481
25 -5.8519 1.99669
26 -0.1334 0.00000
27 0.1304 0.00000
28 0.5564 0.00000
29 0.6555 0.00000
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31 0.9658 0.00000
32 1.3721 0.00000
33 1.5250 0.00000
34 1.6697 0.00000
35 1.7757 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0662 2.00000
3 -23.7182 2.00000
4 -23.3289 2.00000
5 -14.0928 2.00000
6 -13.5220 2.00000
7 -12.5307 2.00000
8 -11.6127 2.00000
9 -10.5935 2.00000
10 -9.7527 2.00000
11 -9.6898 2.00000
12 -9.2468 2.00000
13 -8.9014 2.00000
14 -8.8342 2.00000
15 -8.4707 2.00000
16 -8.0724 2.00000
17 -7.8473 2.00000
18 -7.8055 2.00000
19 -7.2105 2.00000
20 -6.9216 2.00000
21 -6.7632 2.00000
22 -6.6226 2.00000
23 -6.3280 2.00005
24 -6.1490 2.00498
25 -5.8510 1.99466
26 0.0076 0.00000
27 0.2887 0.00000
28 0.4873 0.00000
29 0.6600 0.00000
30 0.7466 0.00000
31 1.0114 0.00000
32 1.2163 0.00000
33 1.2987 0.00000
34 1.4204 0.00000
35 1.5652 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0662 2.00000
3 -23.7182 2.00000
4 -23.3288 2.00000
5 -14.0928 2.00000
6 -13.5219 2.00000
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14 -8.8340 2.00000
15 -8.4707 2.00000
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17 -7.8498 2.00000
18 -7.8092 2.00000
19 -7.2081 2.00000
20 -6.9205 2.00000
21 -6.7617 2.00000
22 -6.6230 2.00000
23 -6.3287 2.00005
24 -6.1490 2.00498
25 -5.8491 1.99034
26 -0.1012 0.00000
27 0.1582 0.00000
28 0.5873 0.00000
29 0.7469 0.00000
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31 1.0543 0.00000
32 1.0980 0.00000
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34 1.4518 0.00000
35 1.6208 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2294 2.00000
2 -24.0662 2.00000
3 -23.7180 2.00000
4 -23.3290 2.00000
5 -14.0933 2.00000
6 -13.5219 2.00000
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9 -10.5977 2.00000
10 -9.7540 2.00000
11 -9.6830 2.00000
12 -9.2477 2.00000
13 -8.9045 2.00000
14 -8.8346 2.00000
15 -8.4686 2.00000
16 -8.0644 2.00000
17 -7.8526 2.00000
18 -7.8044 2.00000
19 -7.2100 2.00000
20 -6.9275 2.00000
21 -6.7613 2.00000
22 -6.6226 2.00000
23 -6.3271 2.00005
24 -6.1500 2.00488
25 -5.8535 2.00020
26 -0.0420 0.00000
27 0.2575 0.00000
28 0.5069 0.00000
29 0.6272 0.00000
30 0.9168 0.00000
31 1.0268 0.00000
32 1.0978 0.00000
33 1.3537 0.00000
34 1.5414 0.00000
35 1.6491 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2291 2.00000
2 -24.0657 2.00000
3 -23.7177 2.00000
4 -23.3286 2.00000
5 -14.0926 2.00000
6 -13.5218 2.00000
7 -12.5305 2.00000
8 -11.6123 2.00000
9 -10.5931 2.00000
10 -9.7526 2.00000
11 -9.6895 2.00000
12 -9.2466 2.00000
13 -8.9012 2.00000
14 -8.8338 2.00000
15 -8.4705 2.00000
16 -8.0721 2.00000
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19 -7.2096 2.00000
20 -6.9213 2.00000
21 -6.7623 2.00000
22 -6.6219 2.00000
23 -6.3279 2.00005
24 -6.1479 2.00510
25 -5.8505 1.99354
26 0.0087 0.00000
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31 1.0561 0.00000
32 1.1185 0.00000
33 1.2449 0.00000
34 1.2982 0.00000
35 1.5880 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
13.669 -16.747 -0.038 -0.022 0.006 0.048 0.028 -0.007
-16.747 20.549 0.049 0.028 -0.008 -0.061 -0.036 0.010
-0.038 0.049 -10.243 0.010 -0.052 12.651 -0.013 0.070
-0.022 0.028 0.010 -10.221 0.045 -0.013 12.623 -0.061
0.006 -0.008 -0.052 0.045 -10.336 0.070 -0.061 12.775
0.048 -0.061 12.651 -0.013 0.070 -15.544 0.018 -0.094
0.028 -0.036 -0.013 12.623 -0.061 0.018 -15.506 0.082
-0.007 0.010 0.070 -0.061 12.775 -0.094 0.082 -15.711
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.135 0.077 -0.018 0.054 0.031 -0.008
0.572 0.139 0.125 0.073 -0.021 0.025 0.014 -0.004
0.135 0.125 2.282 -0.027 0.106 0.291 -0.015 0.072
0.077 0.073 -0.027 2.259 -0.083 -0.015 0.266 -0.061
-0.018 -0.021 0.106 -0.083 2.472 0.072 -0.061 0.420
0.054 0.025 0.291 -0.015 0.072 0.042 -0.005 0.021
0.031 0.014 -0.015 0.266 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.072 -0.061 0.420 0.021 -0.017 0.079
------------------------ 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 601.11167 1030.94427 -691.35165 -51.79908 -85.03839 -423.00242
Hartree 1278.07532 1452.17941 179.14524 -44.48412 -47.01240 -285.46131
E(xc) -204.38196 -203.76118 -204.68631 0.02075 -0.11998 -0.38362
Local -2458.91770 -3038.53481 -78.57607 99.81571 124.80983 690.76411
n-local 16.70813 16.46591 16.70997 0.64039 -0.76254 -0.23249
augment 7.29572 6.70881 7.74775 -0.34416 0.52114 0.89427
Kinetic 750.59315 726.53993 761.44373 -3.71324 7.51986 17.59390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9826253 -1.9245963 -2.0342774 0.1362427 -0.0824850 0.1724441
in kB -3.1765174 -3.0835445 -3.2592731 0.2182849 -0.1321555 0.2762860
external PRESSURE = -3.1731117 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.175E+03 0.780E+02 0.529E+02 -.191E+03 -.871E+02 -.274E+01 0.157E+02 0.921E+01 -.175E-03 -.381E-03 0.456E-04
-.860E+02 -.722E+02 -.316E+02 0.780E+02 0.723E+02 0.498E+02 0.805E+01 -.130E-01 -.182E+02 0.552E-03 0.312E-03 -.989E-03
0.916E+02 0.657E+02 -.125E+03 -.943E+02 -.686E+02 0.135E+03 0.257E+01 0.298E+01 -.974E+01 -.692E-04 -.475E-03 0.234E-03
0.166E+03 -.115E+03 0.775E+02 -.206E+03 0.114E+03 -.796E+02 0.392E+02 0.896E+00 0.253E+01 -.110E-02 0.949E-04 -.153E-03
0.830E+02 0.157E+03 -.301E+01 -.852E+02 -.160E+03 0.331E+01 0.251E+01 0.299E+01 -.429E+00 -.546E-04 -.353E-03 0.134E-03
-.157E+03 0.642E+02 0.569E+02 0.160E+03 -.654E+02 -.580E+02 -.330E+01 0.821E+00 0.930E+00 0.567E-03 -.140E-02 -.448E-03
0.439E+02 -.717E+02 -.145E+03 -.425E+02 0.751E+02 0.147E+03 -.140E+01 -.349E+01 -.242E+01 -.538E-03 0.619E-03 -.451E-03
-.444E+02 -.145E+03 0.595E+02 0.441E+02 0.148E+03 -.608E+02 0.274E+00 -.271E+01 0.139E+01 -.732E-05 0.160E-02 -.660E-03
0.392E+01 0.410E+02 -.322E+02 -.364E+01 -.433E+02 0.344E+02 -.261E+00 0.232E+01 -.216E+01 0.645E-05 -.666E-04 0.821E-04
0.352E+02 0.262E+02 0.313E+02 -.373E+02 -.270E+02 -.336E+02 0.210E+01 0.886E+00 0.222E+01 0.262E-04 -.179E-04 0.443E-05
-.253E+02 0.112E+02 0.475E+02 0.262E+02 -.114E+02 -.506E+02 -.916E+00 0.279E+00 0.301E+01 0.442E-04 -.691E-04 -.104E-03
-.424E+02 0.195E+02 -.228E+02 0.448E+02 -.204E+02 0.249E+02 -.233E+01 0.976E+00 -.201E+01 0.635E-04 -.559E-04 0.233E-04
0.331E+02 -.731E+01 -.424E+02 -.355E+02 0.738E+01 0.447E+02 0.230E+01 -.207E-01 -.230E+01 -.532E-04 0.210E-04 0.364E-04
-.227E+02 -.300E+02 -.361E+02 0.257E+02 0.317E+02 0.372E+02 -.275E+01 -.159E+01 -.795E+00 -.199E-04 0.113E-03 0.846E-04
0.459E+01 -.371E+02 -.172E+02 -.621E+01 0.388E+02 0.192E+02 0.165E+01 -.172E+01 -.203E+01 -.225E-04 0.146E-03 -.218E-04
0.765E+01 -.169E+02 0.439E+02 -.904E+01 0.170E+02 -.469E+02 0.134E+01 -.102E+00 0.282E+01 0.142E-04 0.107E-03 -.492E-04
-.356E+02 -.246E+02 0.837E+01 0.386E+02 0.257E+02 -.857E+01 -.295E+01 -.108E+01 0.206E+00 -.693E-04 0.404E-04 -.580E-04
-.423E+02 -.541E+02 0.650E+02 0.486E+02 0.581E+02 -.705E+02 -.592E+01 -.366E+01 0.515E+01 -.562E-03 -.246E-03 0.402E-03
-----------------------------------------------------------------------------------------------
-.374E+02 -.134E+02 0.126E+02 -.135E-12 -.995E-13 -.284E-13 0.374E+02 0.135E+02 -.126E+02 -.140E-02 -.117E-04 -.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74201 2.47961 4.89783 -0.336047 0.028586 0.067091
5.64397 5.00565 5.02616 0.015840 0.155858 0.044201
2.77917 3.65247 6.35050 -0.158336 0.109841 0.111870
1.84387 6.00805 5.28409 -0.619011 -0.388254 0.406766
3.26088 2.28786 5.61031 0.333035 -0.229057 -0.135076
6.03852 3.45602 4.68364 0.018830 -0.361111 -0.101450
2.41159 5.22738 6.63119 -0.004856 -0.101557 -0.261384
5.66688 6.55214 4.46095 0.042653 0.032434 0.082073
3.38401 1.20711 6.62256 0.021307 0.019308 0.076440
2.28313 1.88381 4.56691 -0.006049 0.088707 -0.084995
6.47019 3.33927 3.26323 -0.005435 0.027000 -0.035030
7.10842 3.01475 5.60575 0.115936 0.009737 0.100265
1.35945 5.24144 7.66993 -0.117826 0.056602 -0.020444
3.64039 5.93502 7.00651 0.318958 0.088008 0.351956
4.86558 7.37241 5.41336 0.036009 0.068651 -0.022497
5.01936 6.59963 3.12374 -0.056737 0.030657 -0.161564
7.06249 7.06169 4.36258 0.011152 0.038690 0.008980
2.52097 6.40089 4.73133 0.390578 0.325900 -0.427201
-----------------------------------------------------------------------------------
total drift: 0.002948 0.009657 0.014446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3225553721 eV
energy without entropy= -90.3358612997 energy(sigma->0) = -90.32699068
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.973 0.005 4.213
2 1.235 2.977 0.005 4.217
3 1.232 2.989 0.004 4.225
4 1.246 2.950 0.011 4.206
5 0.670 0.956 0.311 1.937
6 0.672 0.965 0.314 1.952
7 0.676 0.969 0.303 1.947
8 0.689 0.986 0.205 1.879
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.155 0.001 0.000 0.156
15 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.18 15.78 1.16 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.292
User time (sec): 159.444
System time (sec): 0.848
Elapsed time (sec): 160.478
Maximum memory used (kb): 892764.
Average memory used (kb): N/A
Minor page faults: 168257
Major page faults: 0
Voluntary context switches: 3422