iterations/neb0_image05_iter47_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:39:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.225 0.483- 5 1.62 6 1.65
2 0.528 0.476 0.409- 6 1.63 8 1.68
3 0.335 0.365 0.662- 5 1.64 7 1.65
4 0.350 0.606 0.561- 18 1.08 7 1.67 8 2.03
5 0.333 0.230 0.570- 9 1.47 10 1.48 1 1.62 3 1.64
6 0.591 0.329 0.441- 11 1.48 12 1.48 2 1.63 1 1.65
7 0.286 0.521 0.690- 14 1.51 13 1.52 3 1.65 4 1.67
8 0.502 0.640 0.430- 17 1.48 16 1.49 15 1.64 2 1.68 4 2.03
9 0.331 0.118 0.664- 5 1.47
10 0.214 0.233 0.481- 5 1.48
11 0.656 0.262 0.327- 6 1.48
12 0.690 0.337 0.551- 6 1.48
13 0.134 0.532 0.693- 7 1.52
14 0.343 0.568 0.821- 7 1.51
15 0.391 0.761 0.423- 8 1.64
16 0.533 0.684 0.291- 8 1.49
17 0.596 0.690 0.533- 8 1.48
18 0.330 0.695 0.502- 4 1.08
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)
0.469486790 0.225478510 0.482749180
0.527602200 0.475710570 0.408944600
0.334931330 0.365192760 0.662352050
0.350045850 0.606376110 0.560831310
0.332843670 0.229909750 0.569571910
0.590602070 0.329237910 0.440969670
0.285870410 0.520799130 0.689687670
0.501726680 0.639904910 0.430112070
0.330721850 0.117681480 0.664228090
0.213836830 0.232912220 0.481459350
0.655932400 0.262173000 0.326629210
0.689586100 0.336763060 0.551101250
0.134391190 0.532468880 0.692800040
0.343251240 0.568347270 0.821148120
0.390860340 0.760726770 0.422588540
0.532615820 0.683685440 0.290672700
0.595769020 0.690179810 0.533240630
0.330012330 0.694970360 0.501971590
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)
0.46948679 0.22547851 0.48274918
0.52760220 0.47571057 0.40894460
0.33493133 0.36519276 0.66235205
0.35004585 0.60637611 0.56083131
0.33284367 0.22990975 0.56957191
0.59060207 0.32923791 0.44096967
0.28587041 0.52079913 0.68968767
0.50172668 0.63990491 0.43011207
0.33072185 0.11768148 0.66422809
0.21383683 0.23291222 0.48145935
0.65593240 0.26217300 0.32662921
0.68958610 0.33676306 0.55110125
0.13439119 0.53246888 0.69280004
0.34325124 0.56834727 0.82114812
0.39086034 0.76072677 0.42258854
0.53261582 0.68368544 0.29067270
0.59576902 0.69017981 0.53324063
0.33001233 0.69497036 0.50197159
position of ions in cartesian coordinates (Angst):
4.69486790 2.25478510 4.82749180
5.27602200 4.75710570 4.08944600
3.34931330 3.65192760 6.62352050
3.50045850 6.06376110 5.60831310
3.32843670 2.29909750 5.69571910
5.90602070 3.29237910 4.40969670
2.85870410 5.20799130 6.89687670
5.01726680 6.39904910 4.30112070
3.30721850 1.17681480 6.64228090
2.13836830 2.32912220 4.81459350
6.55932400 2.62173000 3.26629210
6.89586100 3.36763060 5.51101250
1.34391190 5.32468880 6.92800040
3.43251240 5.68347270 8.21148120
3.90860340 7.60726770 4.22588540
5.32615820 6.83685440 2.90672700
5.95769020 6.90179810 5.33240630
3.30012330 6.94970360 5.01971590
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3732895E+03 (-0.1431169E+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 = 1142.34426892
-Hartree energ DENC = -2934.60424000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69932579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00545691
eigenvalues EBANDS = -267.88010798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.28952163 eV
energy without entropy = 373.28406472 energy(sigma->0) = 373.28770266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3689364E+03 (-0.3570810E+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 = 1142.34426892
-Hartree energ DENC = -2934.60424000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69932579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00510241
eigenvalues EBANDS = -636.81612162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.35315349 eV
energy without entropy = 4.34805108 energy(sigma->0) = 4.35145269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9802919E+02 (-0.9767412E+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 = 1142.34426892
-Hartree energ DENC = -2934.60424000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69932579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01186838
eigenvalues EBANDS = -734.85207873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.67603765 eV
energy without entropy = -93.68790603 energy(sigma->0) = -93.67999378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4731117E+01 (-0.4717027E+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 = 1142.34426892
-Hartree energ DENC = -2934.60424000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69932579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160223
eigenvalues EBANDS = -739.58292986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.40715493 eV
energy without entropy = -98.41875716 energy(sigma->0) = -98.41102234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1005816E+00 (-0.1005401E+00)
number of electron 49.9999974 magnetization
augmentation part 2.6692476 magnetization
Broyden mixing:
rms(total) = 0.21956E+01 rms(broyden)= 0.21947E+01
rms(prec ) = 0.26938E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -2934.60424000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69932579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160127
eigenvalues EBANDS = -739.68351045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.50773649 eV
energy without entropy = -98.51933776 energy(sigma->0) = -98.51160358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8284115E+01 (-0.2900791E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1162928 magnetization
Broyden mixing:
rms(total) = 0.11314E+01 rms(broyden)= 0.11310E+01
rms(prec ) = 0.12670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
1.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3034.46358764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20155107
PAW double counting = 3081.04561333 -3019.38636930
entropy T*S EENTRO = 0.01182403
eigenvalues EBANDS = -636.61207337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22362177 eV
energy without entropy = -90.23544580 energy(sigma->0) = -90.22756311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8476347E+00 (-0.1715062E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0304997 magnetization
Broyden mixing:
rms(total) = 0.46637E+00 rms(broyden)= 0.46631E+00
rms(prec ) = 0.57340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.1184 1.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3060.18304548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23800962
PAW double counting = 4655.19815928 -4593.64819447
entropy T*S EENTRO = 0.01172539
eigenvalues EBANDS = -611.97206156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37598710 eV
energy without entropy = -89.38771249 energy(sigma->0) = -89.37989557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3783726E+00 (-0.5911830E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0513082 magnetization
Broyden mixing:
rms(total) = 0.16124E+00 rms(broyden)= 0.16122E+00
rms(prec ) = 0.22423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.1615 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3075.63451446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46344206
PAW double counting = 5346.83663549 -5285.28572368
entropy T*S EENTRO = 0.01165071
eigenvalues EBANDS = -597.36852473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99761450 eV
energy without entropy = -89.00926521 energy(sigma->0) = -89.00149807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8794499E-01 (-0.1296645E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0528822 magnetization
Broyden mixing:
rms(total) = 0.44069E-01 rms(broyden)= 0.44047E-01
rms(prec ) = 0.90433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.3323 1.0995 1.0995 1.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3091.42975970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42385074
PAW double counting = 5629.40180670 -5567.90156683
entropy T*S EENTRO = 0.01164676
eigenvalues EBANDS = -582.39506730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90966951 eV
energy without entropy = -88.92131627 energy(sigma->0) = -88.91355177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1057218E-01 (-0.3093105E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0442692 magnetization
Broyden mixing:
rms(total) = 0.29645E-01 rms(broyden)= 0.29635E-01
rms(prec ) = 0.59040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
2.3962 2.3962 0.9322 1.1283 1.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3099.15593549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73672918
PAW double counting = 5664.23102902 -5602.74091056
entropy T*S EENTRO = 0.01165834
eigenvalues EBANDS = -574.96108793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89909734 eV
energy without entropy = -88.91075568 energy(sigma->0) = -88.90298345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2278751E-02 (-0.1017215E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0487538 magnetization
Broyden mixing:
rms(total) = 0.13628E-01 rms(broyden)= 0.13622E-01
rms(prec ) = 0.32377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.5974 2.2911 1.0218 1.0218 1.1201 1.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3102.69932498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75750800
PAW double counting = 5600.18569562 -5538.65681746
entropy T*S EENTRO = 0.01167496
eigenvalues EBANDS = -571.47953234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90137609 eV
energy without entropy = -88.91305104 energy(sigma->0) = -88.90526774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1984474E-02 (-0.2266443E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0467652 magnetization
Broyden mixing:
rms(total) = 0.99535E-02 rms(broyden)= 0.99518E-02
rms(prec ) = 0.23131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
2.9595 2.5584 1.3583 1.3583 0.9285 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3104.97974116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83480703
PAW double counting = 5610.36043000 -5548.83212396
entropy T*S EENTRO = 0.01166982
eigenvalues EBANDS = -569.27782240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90336056 eV
energy without entropy = -88.91503038 energy(sigma->0) = -88.90725050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.5228230E-02 (-0.2969392E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0481376 magnetization
Broyden mixing:
rms(total) = 0.90468E-02 rms(broyden)= 0.90429E-02
rms(prec ) = 0.14703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6226
3.3294 2.3994 2.1348 0.9163 1.1034 1.1034 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3106.77952910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83889852
PAW double counting = 5596.07358230 -5534.53231975
entropy T*S EENTRO = 0.01166178
eigenvalues EBANDS = -567.50030265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90858879 eV
energy without entropy = -88.92025057 energy(sigma->0) = -88.91247605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2058958E-02 (-0.6340899E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0468321 magnetization
Broyden mixing:
rms(total) = 0.44606E-02 rms(broyden)= 0.44593E-02
rms(prec ) = 0.86213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
4.2632 2.5429 2.2824 1.1778 1.1778 1.1313 1.1313 0.9372 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3107.56193171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86026657
PAW double counting = 5602.68338757 -5541.14472741
entropy T*S EENTRO = 0.01166717
eigenvalues EBANDS = -566.73873007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91064775 eV
energy without entropy = -88.92231492 energy(sigma->0) = -88.91453681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2995101E-02 (-0.1225778E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0460292 magnetization
Broyden mixing:
rms(total) = 0.51456E-02 rms(broyden)= 0.51412E-02
rms(prec ) = 0.74633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
5.4295 2.7030 2.1710 1.5003 1.1010 1.1010 0.9416 0.9416 1.0250 1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.02925783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86133348
PAW double counting = 5602.72847952 -5541.19066064
entropy T*S EENTRO = 0.01167399
eigenvalues EBANDS = -566.27463150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91364285 eV
energy without entropy = -88.92531684 energy(sigma->0) = -88.91753418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1234417E-02 (-0.3484599E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0465548 magnetization
Broyden mixing:
rms(total) = 0.20750E-02 rms(broyden)= 0.20735E-02
rms(prec ) = 0.35067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
5.6054 2.5028 2.5028 1.0513 1.0513 1.0568 1.0568 1.2401 1.2401 1.0075
0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.04229963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85375545
PAW double counting = 5601.64689629 -5540.10820190
entropy T*S EENTRO = 0.01166917
eigenvalues EBANDS = -566.25611675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91487727 eV
energy without entropy = -88.92654643 energy(sigma->0) = -88.91876699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1029752E-02 (-0.2198280E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0462901 magnetization
Broyden mixing:
rms(total) = 0.20049E-02 rms(broyden)= 0.20034E-02
rms(prec ) = 0.29402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
6.8497 3.2333 2.5725 2.0286 0.9917 0.9917 1.1494 1.1494 1.0340 1.0340
0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.13942275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85627505
PAW double counting = 5604.70120230 -5543.16326272
entropy T*S EENTRO = 0.01166808
eigenvalues EBANDS = -566.16178710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91590702 eV
energy without entropy = -88.92757510 energy(sigma->0) = -88.91979638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5850257E-03 (-0.8729143E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0467387 magnetization
Broyden mixing:
rms(total) = 0.14434E-02 rms(broyden)= 0.14429E-02
rms(prec ) = 0.19371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8667
6.9866 3.4264 2.6433 2.0620 1.3243 1.1038 1.1038 0.9106 0.8752 0.9785
0.9785 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.04368684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84860977
PAW double counting = 5603.10285106 -5541.56407614
entropy T*S EENTRO = 0.01166879
eigenvalues EBANDS = -566.25127881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91649204 eV
energy without entropy = -88.92816084 energy(sigma->0) = -88.92038164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1761447E-03 (-0.5098128E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0466648 magnetization
Broyden mixing:
rms(total) = 0.62728E-03 rms(broyden)= 0.62607E-03
rms(prec ) = 0.87588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
7.2034 3.7340 2.4427 2.4427 1.6130 0.9967 0.9967 1.0807 1.0807 1.0103
1.0103 0.9811 0.9811 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.05593525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84940586
PAW double counting = 5603.19461604 -5541.65620220
entropy T*S EENTRO = 0.01166966
eigenvalues EBANDS = -566.23964242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91666819 eV
energy without entropy = -88.92833785 energy(sigma->0) = -88.92055808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1143672E-03 (-0.1171615E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0466147 magnetization
Broyden mixing:
rms(total) = 0.40828E-03 rms(broyden)= 0.40814E-03
rms(prec ) = 0.55344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9537
7.5940 4.3766 2.6790 2.3636 2.1304 0.9691 0.9691 1.1332 1.1332 1.0963
1.0963 0.9248 0.8625 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.02957744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84818222
PAW double counting = 5602.88924539 -5541.35079243
entropy T*S EENTRO = 0.01166906
eigenvalues EBANDS = -566.26492946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91678256 eV
energy without entropy = -88.92845162 energy(sigma->0) = -88.92067224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5469155E-04 (-0.8326624E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0465823 magnetization
Broyden mixing:
rms(total) = 0.30339E-03 rms(broyden)= 0.30328E-03
rms(prec ) = 0.39263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.7951 4.6650 2.6223 2.6223 2.0570 1.6342 0.9840 0.9840 1.0770 1.0770
1.0640 1.0640 0.9464 0.9464 0.9548 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.03092701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84865905
PAW double counting = 5603.01836664 -5541.47985147
entropy T*S EENTRO = 0.01166888
eigenvalues EBANDS = -566.26417347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91683725 eV
energy without entropy = -88.92850613 energy(sigma->0) = -88.92072688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1596744E-04 (-0.2638525E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0466137 magnetization
Broyden mixing:
rms(total) = 0.10901E-03 rms(broyden)= 0.10891E-03
rms(prec ) = 0.14834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.8411 4.8510 2.8500 2.6097 1.7533 1.7533 0.9934 0.9934 1.2728 1.2728
1.0983 1.0983 1.0059 1.0059 0.9435 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.02430561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84822668
PAW double counting = 5602.63752924 -5541.09885525
entropy T*S EENTRO = 0.01166907
eigenvalues EBANDS = -566.27053746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91685321 eV
energy without entropy = -88.92852229 energy(sigma->0) = -88.92074291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.5344174E-05 (-0.1950541E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0466137 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.34426892
-Hartree energ DENC = -3108.02539716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84821718
PAW double counting = 5602.62639421 -5541.08772667
entropy T*S EENTRO = 0.01166924
eigenvalues EBANDS = -566.26943548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91685856 eV
energy without entropy = -88.92852780 energy(sigma->0) = -88.92074830
--------------------------------------------------------------------------------------------------------
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 -79.5217 2 -79.4246 3 -79.7254 4 -80.3929 5 -92.9940
6 -92.8978 7 -93.5823 8 -93.1646 9 -39.6628 10 -39.7040
11 -39.4786 12 -39.4492 13 -39.9588 14 -39.9105 15 -39.4740
16 -38.9831 17 -39.5885 18 -43.1454
E-fermi : -5.2223 XC(G=0): -2.5888 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6547 2.00000
2 -24.0188 2.00000
3 -23.5980 2.00000
4 -23.1710 2.00000
5 -14.7947 2.00000
6 -13.4571 2.00000
7 -13.1304 2.00000
8 -11.5361 2.00000
9 -10.5628 2.00000
10 -10.1788 2.00000
11 -9.5165 2.00000
12 -9.3323 2.00000
13 -9.1996 2.00000
14 -8.8994 2.00000
15 -8.3619 2.00000
16 -8.2452 2.00000
17 -8.1312 2.00000
18 -7.3782 2.00000
19 -7.1947 2.00000
20 -6.9695 2.00000
21 -6.9536 2.00000
22 -6.3796 2.00000
23 -6.2389 2.00000
24 -5.8325 2.00014
25 -5.3866 1.99076
26 -0.1998 -0.00000
27 0.0436 -0.00000
28 0.2807 0.00000
29 0.7031 0.00000
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31 1.0075 0.00000
32 1.3380 0.00000
33 1.5676 0.00000
34 1.6187 0.00000
35 1.6513 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6552 2.00000
2 -24.0193 2.00000
3 -23.5984 2.00000
4 -23.1715 2.00000
5 -14.7950 2.00000
6 -13.4575 2.00000
7 -13.1306 2.00000
8 -11.5368 2.00000
9 -10.5617 2.00000
10 -10.1799 2.00000
11 -9.5169 2.00000
12 -9.3334 2.00000
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14 -8.8985 2.00000
15 -8.3622 2.00000
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19 -7.1956 2.00000
20 -6.9708 2.00000
21 -6.9555 2.00000
22 -6.3809 2.00000
23 -6.2376 2.00000
24 -5.8356 2.00013
25 -5.3877 1.99333
26 -0.1647 -0.00000
27 0.2225 0.00000
28 0.3007 0.00000
29 0.5875 0.00000
30 0.7551 0.00000
31 0.9840 0.00000
32 1.1275 0.00000
33 1.5058 0.00000
34 1.5277 0.00000
35 1.7334 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6552 2.00000
2 -24.0193 2.00000
3 -23.5984 2.00000
4 -23.1716 2.00000
5 -14.7943 2.00000
6 -13.4589 2.00000
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8 -11.5351 2.00000
9 -10.5582 2.00000
10 -10.1793 2.00000
11 -9.5208 2.00000
12 -9.3428 2.00000
13 -9.1989 2.00000
14 -8.8979 2.00000
15 -8.3628 2.00000
16 -8.2457 2.00000
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20 -6.9635 2.00000
21 -6.9535 2.00000
22 -6.3785 2.00000
23 -6.2378 2.00000
24 -5.8412 2.00011
25 -5.3950 2.00907
26 -0.1657 -0.00000
27 0.0637 -0.00000
28 0.3060 0.00000
29 0.7189 0.00000
30 0.8804 0.00000
31 1.0305 0.00000
32 1.2745 0.00000
33 1.3679 0.00000
34 1.5394 0.00000
35 1.6199 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6552 2.00000
2 -24.0194 2.00000
3 -23.5984 2.00000
4 -23.1715 2.00000
5 -14.7950 2.00000
6 -13.4574 2.00000
7 -13.1306 2.00000
8 -11.5366 2.00000
9 -10.5626 2.00000
10 -10.1793 2.00000
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13 -9.2015 2.00000
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20 -6.9693 2.00000
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23 -6.2397 2.00000
24 -5.8331 2.00014
25 -5.3865 1.99052
26 -0.1933 -0.00000
27 0.1439 0.00000
28 0.2977 0.00000
29 0.5674 0.00000
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31 1.0456 0.00000
32 1.2544 0.00000
33 1.4520 0.00000
34 1.5417 0.00000
35 1.7393 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6552 2.00000
2 -24.0193 2.00000
3 -23.5983 2.00000
4 -23.1715 2.00000
5 -14.7942 2.00000
6 -13.4591 2.00000
7 -13.1311 2.00000
8 -11.5351 2.00000
9 -10.5569 2.00000
10 -10.1797 2.00000
11 -9.5206 2.00000
12 -9.3435 2.00000
13 -9.1992 2.00000
14 -8.8965 2.00000
15 -8.3628 2.00000
16 -8.2457 2.00000
17 -8.1299 2.00000
18 -7.3798 2.00000
19 -7.1889 2.00000
20 -6.9640 2.00000
21 -6.9546 2.00000
22 -6.3790 2.00000
23 -6.2356 2.00000
24 -5.8438 2.00010
25 -5.3951 2.00926
26 -0.1290 -0.00000
27 0.1883 0.00000
28 0.3740 0.00000
29 0.6565 0.00000
30 0.7752 0.00000
31 1.0211 0.00000
32 1.1813 0.00000
33 1.3725 0.00000
34 1.4311 0.00000
35 1.5063 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6551 2.00000
2 -24.0194 2.00000
3 -23.5984 2.00000
4 -23.1715 2.00000
5 -14.7943 2.00000
6 -13.4589 2.00000
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17 -8.1290 2.00000
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19 -7.1898 2.00000
20 -6.9625 2.00000
21 -6.9529 2.00000
22 -6.3801 2.00000
23 -6.2378 2.00000
24 -5.8412 2.00011
25 -5.3941 2.00730
26 -0.1830 -0.00000
27 0.0910 -0.00000
28 0.4254 0.00000
29 0.7222 0.00000
30 0.8938 0.00000
31 1.0426 0.00000
32 1.1482 0.00000
33 1.3494 0.00000
34 1.4118 0.00000
35 1.6134 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6552 2.00000
2 -24.0192 2.00000
3 -23.5984 2.00000
4 -23.1715 2.00000
5 -14.7950 2.00000
6 -13.4575 2.00000
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8 -11.5369 2.00000
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10 -10.1798 2.00000
11 -9.5168 2.00000
12 -9.3334 2.00000
13 -9.2018 2.00000
14 -8.8982 2.00000
15 -8.3611 2.00000
16 -8.2462 2.00000
17 -8.1326 2.00000
18 -7.3788 2.00000
19 -7.1962 2.00000
20 -6.9696 2.00000
21 -6.9549 2.00000
22 -6.3824 2.00000
23 -6.2375 2.00000
24 -5.8354 2.00013
25 -5.3870 1.99157
26 -0.1922 -0.00000
27 0.3102 0.00000
28 0.3416 0.00000
29 0.6381 0.00000
30 0.7622 0.00000
31 0.9310 0.00000
32 1.2354 0.00000
33 1.3671 0.00000
34 1.5750 0.00000
35 1.6044 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6548 2.00000
2 -24.0189 2.00000
3 -23.5980 2.00000
4 -23.1711 2.00000
5 -14.7941 2.00000
6 -13.4588 2.00000
7 -13.1308 2.00000
8 -11.5348 2.00000
9 -10.5562 2.00000
10 -10.1794 2.00000
11 -9.5202 2.00000
12 -9.3432 2.00000
13 -9.2005 2.00000
14 -8.8960 2.00000
15 -8.3614 2.00000
16 -8.2457 2.00000
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20 -6.9624 2.00000
21 -6.9536 2.00000
22 -6.3799 2.00000
23 -6.2351 2.00000
24 -5.8430 2.00010
25 -5.3940 2.00722
26 -0.1696 -0.00000
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28 0.4697 0.00000
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30 0.8719 0.00000
31 1.1210 0.00000
32 1.1906 0.00000
33 1.2716 0.00000
34 1.4005 0.00000
35 1.6146 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.650 -16.723 -0.049 -0.024 0.013 0.062 0.030 -0.016
-16.723 20.518 0.062 0.031 -0.016 -0.079 -0.039 0.021
-0.049 0.062 -10.222 0.013 -0.041 12.622 -0.018 0.055
-0.024 0.031 0.013 -10.215 0.059 -0.018 12.613 -0.079
0.013 -0.016 -0.041 0.059 -10.304 0.055 -0.079 12.731
0.062 -0.079 12.622 -0.018 0.055 -15.503 0.024 -0.074
0.030 -0.039 -0.018 12.613 -0.079 0.024 -15.490 0.106
-0.016 0.021 0.055 -0.079 12.731 -0.074 0.106 -15.650
total augmentation occupancy for first ion, spin component: 1
3.024 0.579 0.175 0.086 -0.047 0.071 0.034 -0.019
0.579 0.144 0.160 0.077 -0.040 0.033 0.015 -0.008
0.175 0.160 2.294 -0.026 0.074 0.296 -0.018 0.055
0.086 0.077 -0.026 2.301 -0.125 -0.018 0.289 -0.081
-0.047 -0.040 0.074 -0.125 2.457 0.055 -0.082 0.406
0.071 0.033 0.296 -0.018 0.055 0.043 -0.005 0.016
0.034 0.015 -0.018 0.289 -0.082 -0.005 0.042 -0.023
-0.019 -0.008 0.055 -0.081 0.406 0.016 -0.023 0.075
------------------------ 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 -12.26902 1321.84736 -167.23621 -85.77178 -88.71886 -715.67239
Hartree 739.38482 1721.99175 646.66012 -51.79356 -51.74140 -490.98542
E(xc) -204.33555 -203.44657 -204.48339 -0.04119 -0.34358 -0.68392
Local -1309.66360 -3594.27062 -1071.52101 133.31796 133.15080 1190.26337
n-local 13.88523 14.48112 16.13524 -1.89434 1.23620 1.39932
augment 7.87007 6.49874 7.86823 0.53226 0.21046 0.43710
Kinetic 755.22870 721.79462 762.92004 7.06757 5.52085 13.91358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3662914 -3.5705321 -2.1239117 1.4169062 -0.6855239 -1.3283638
in kB -3.7912184 -5.7206255 -3.4028832 2.2701350 -1.0983308 -2.1282743
external PRESSURE = -4.3049091 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.207E+03 0.729E+02 0.538E+02 -.227E+03 -.828E+02 -.499E+01 0.199E+02 0.964E+01 0.556E-04 -.618E-03 -.348E-03
-.831E+02 -.370E+02 0.152E+03 0.762E+02 0.376E+02 -.163E+03 0.669E+01 -.298E+00 0.112E+02 0.260E-03 0.120E-03 -.156E-03
0.557E+02 0.635E+02 -.178E+03 -.453E+02 -.675E+02 0.191E+03 -.108E+02 0.494E+01 -.123E+02 -.348E-03 0.877E-04 0.150E-03
0.793E+02 -.131E+03 -.280E+02 -.704E+02 0.125E+03 0.240E+02 -.928E+01 0.550E+01 0.384E+01 -.202E-03 0.547E-03 0.527E-05
0.126E+03 0.147E+03 -.139E+02 -.127E+03 -.149E+03 0.141E+02 0.127E+01 0.208E+01 0.742E-01 0.492E-03 -.531E-03 -.636E-03
-.178E+03 0.616E+02 0.465E+02 0.181E+03 -.631E+02 -.460E+02 -.363E+01 0.117E+01 -.344E+00 -.140E-03 -.987E-03 0.114E-03
0.113E+03 -.721E+02 -.150E+03 -.115E+03 0.721E+02 0.153E+03 0.187E+01 -.706E+00 -.275E+01 -.308E-03 0.265E-03 0.379E-03
-.549E+02 -.145E+03 0.629E+02 0.649E+02 0.151E+03 -.671E+02 -.962E+01 -.564E+01 0.371E+01 0.132E-03 0.761E-03 -.185E-03
0.107E+02 0.421E+02 -.311E+02 -.108E+02 -.449E+02 0.334E+02 0.260E-01 0.248E+01 -.216E+01 -.821E-05 -.729E-04 -.254E-04
0.469E+02 0.160E+02 0.261E+02 -.496E+02 -.160E+02 -.281E+02 0.257E+01 -.666E-01 0.190E+01 -.358E-04 -.452E-04 -.340E-04
-.334E+02 0.234E+02 0.386E+02 0.349E+02 -.247E+02 -.414E+02 -.143E+01 0.154E+01 0.246E+01 0.346E-04 -.762E-04 -.378E-04
-.474E+02 0.585E+01 -.276E+02 0.496E+02 -.558E+01 0.301E+02 -.213E+01 -.122E+00 -.234E+01 0.586E-04 -.350E-04 -.232E-05
0.498E+02 -.969E+01 -.145E+02 -.523E+02 0.992E+01 0.145E+02 0.301E+01 -.206E+00 -.102E+00 -.433E-04 0.473E-05 0.281E-04
-.541E+01 -.191E+02 -.487E+02 0.650E+01 0.199E+02 0.509E+02 -.116E+01 -.955E+00 -.270E+01 -.932E-05 0.415E-04 0.573E-04
0.118E+02 -.447E+02 0.242E+02 -.126E+02 0.466E+02 -.250E+02 0.713E+00 -.208E+01 0.830E+00 0.320E-04 0.933E-04 -.463E-04
-.136E+02 -.256E+02 0.442E+02 0.145E+02 0.264E+02 -.471E+02 -.562E+00 -.938E+00 0.284E+01 0.276E-04 0.946E-04 -.311E-04
-.398E+02 -.300E+02 -.220E+02 0.418E+02 0.312E+02 0.241E+02 -.201E+01 -.108E+01 -.221E+01 0.196E-04 0.784E-04 -.329E-04
0.388E+02 -.748E+02 0.329E+02 -.403E+02 0.782E+02 -.343E+02 0.135E+01 -.358E+01 0.211E+01 -.306E-04 0.258E-03 -.141E-03
-----------------------------------------------------------------------------------------------
0.281E+02 -.220E+02 -.137E+02 0.000E+00 -.426E-13 -.995E-13 -.281E+02 0.220E+02 0.137E+02 -.146E-04 -.131E-04 -.943E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69487 2.25479 4.82749 0.282785 -0.168422 -0.278776
5.27602 4.75711 4.08945 -0.184304 0.323849 -0.025016
3.34931 3.65193 6.62352 -0.413751 0.923649 0.580713
3.50046 6.06376 5.60831 -0.382771 0.136982 -0.102252
3.32844 2.29910 5.69572 -0.240118 0.151916 0.307599
5.90602 3.29238 4.40970 -0.022855 -0.296858 0.130713
2.85870 5.20799 6.89688 -0.019973 -0.682872 0.107307
5.01727 6.39905 4.30112 0.431040 0.170242 -0.403922
3.30722 1.17681 6.64228 -0.038321 -0.371415 0.084996
2.13837 2.32912 4.81459 -0.109002 -0.051174 -0.139462
6.55932 2.62173 3.26629 0.013983 0.208772 -0.331520
6.89586 3.36763 5.51101 0.039932 0.148299 0.199534
1.34391 5.32469 6.92800 0.509643 0.020654 -0.161160
3.43251 5.68347 8.21148 -0.071306 -0.131278 -0.443902
3.90860 7.60727 4.22589 -0.055478 -0.150779 -0.033528
5.32616 6.83685 2.90673 0.352103 -0.150129 -0.116784
5.95769 6.90180 5.33241 0.050211 0.115874 -0.070483
3.30012 6.94970 5.01972 -0.141819 -0.197309 0.695943
-----------------------------------------------------------------------------------
total drift: -0.004477 0.017555 0.004708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9168585591 eV
energy without entropy= -88.9285277953 energy(sigma->0) = -88.92074830
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.979 0.006 4.223
2 1.233 2.975 0.004 4.213
3 1.234 2.975 0.005 4.213
4 1.247 2.945 0.006 4.198
5 0.677 0.978 0.321 1.975
6 0.671 0.965 0.314 1.951
7 0.670 0.927 0.277 1.875
8 0.659 0.893 0.238 1.790
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.148 0.001 0.000 0.148
14 0.148 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.121 0.005 0.000 0.127
--------------------------------------------------
tot 9.12 15.65 1.17 25.93
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): 160.776
User time (sec): 159.800
System time (sec): 0.976
Elapsed time (sec): 160.949
Maximum memory used (kb): 892396.
Average memory used (kb): N/A
Minor page faults: 179700
Major page faults: 0
Voluntary context switches: 4303