iterations/neb0_image04_iter138_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 02:55:13
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 0.466 0.243 0.487- 6 1.65 5 1.65
2 0.529 0.494 0.411- 6 1.62 8 1.65
3 0.311 0.352 0.681- 5 1.63 7 1.65
4 0.326 0.598 0.574- 18 0.97 7 1.66
5 0.326 0.228 0.575- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.587 0.345 0.441- 12 1.50 11 1.50 2 1.62 1 1.65
7 0.271 0.510 0.703- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.541 0.658 0.402- 16 1.47 17 1.48 15 1.49 2 1.65
9 0.332 0.102 0.655- 5 1.49
10 0.211 0.227 0.481- 5 1.49
11 0.645 0.281 0.319- 6 1.50
12 0.688 0.354 0.550- 6 1.50
13 0.123 0.526 0.711- 7 1.49
14 0.341 0.556 0.825- 7 1.48
15 0.413 0.735 0.402- 8 1.49
16 0.598 0.687 0.270- 8 1.47
17 0.630 0.706 0.510- 8 1.48
18 0.273 0.671 0.537- 4 0.97
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)
0.465814190 0.243049390 0.487027590
0.528857350 0.493921340 0.410929220
0.310892090 0.351644490 0.680559880
0.326072100 0.598398050 0.573769350
0.326224580 0.228288640 0.574702960
0.586510130 0.345351790 0.440630450
0.270749560 0.509744660 0.702601110
0.540689660 0.657787880 0.401997410
0.332452970 0.102435190 0.654728920
0.210748460 0.226683280 0.480553380
0.645478520 0.280969170 0.318921850
0.688114700 0.353586790 0.550011720
0.123141550 0.525693980 0.711144350
0.340832020 0.556104710 0.824774380
0.413043010 0.734591510 0.401734310
0.597858570 0.687165100 0.270041790
0.629525930 0.705879580 0.510377930
0.273080640 0.671222360 0.536551410
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)
0.46581419 0.24304939 0.48702759
0.52885735 0.49392134 0.41092922
0.31089209 0.35164449 0.68055988
0.32607210 0.59839805 0.57376935
0.32622458 0.22828864 0.57470296
0.58651013 0.34535179 0.44063045
0.27074956 0.50974466 0.70260111
0.54068966 0.65778788 0.40199741
0.33245297 0.10243519 0.65472892
0.21074846 0.22668328 0.48055338
0.64547852 0.28096917 0.31892185
0.68811470 0.35358679 0.55001172
0.12314155 0.52569398 0.71114435
0.34083202 0.55610471 0.82477438
0.41304301 0.73459151 0.40173431
0.59785857 0.68716510 0.27004179
0.62952593 0.70587958 0.51037793
0.27308064 0.67122236 0.53655141
position of ions in cartesian coordinates (Angst):
4.65814190 2.43049390 4.87027590
5.28857350 4.93921340 4.10929220
3.10892090 3.51644490 6.80559880
3.26072100 5.98398050 5.73769350
3.26224580 2.28288640 5.74702960
5.86510130 3.45351790 4.40630450
2.70749560 5.09744660 7.02601110
5.40689660 6.57787880 4.01997410
3.32452970 1.02435190 6.54728920
2.10748460 2.26683280 4.80553380
6.45478520 2.80969170 3.18921850
6.88114700 3.53586790 5.50011720
1.23141550 5.25693980 7.11144350
3.40832020 5.56104710 8.24774380
4.13043010 7.34591510 4.01734310
5.97858570 6.87165100 2.70041790
6.29525930 7.05879580 5.10377930
2.73080640 6.71222360 5.36551410
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4069 (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) : 0.3690397E+03 (-0.1431400E+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 = 1009.83113618
-Hartree energ DENC = -2803.07787759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08957338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01133894
eigenvalues EBANDS = -270.51656900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.03974202 eV
energy without entropy = 369.05108096 energy(sigma->0) = 369.04352167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3647554E+03 (-0.3515698E+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 = 1009.83113618
-Hartree energ DENC = -2803.07787759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08957338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145189
eigenvalues EBANDS = -635.28478672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.28431513 eV
energy without entropy = 4.28286324 energy(sigma->0) = 4.28383116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9987881E+02 (-0.9955797E+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 = 1009.83113618
-Hartree energ DENC = -2803.07787759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08957338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02052422
eigenvalues EBANDS = -735.18266825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59449407 eV
energy without entropy = -95.61501829 energy(sigma->0) = -95.60133548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4420244E+01 (-0.4408626E+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 = 1009.83113618
-Hartree energ DENC = -2803.07787759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08957338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02538784
eigenvalues EBANDS = -739.60777562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01473782 eV
energy without entropy = -100.04012565 energy(sigma->0) = -100.02320043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8644840E-01 (-0.8640448E-01)
number of electron 50.0000057 magnetization
augmentation part 2.6741786 magnetization
Broyden mixing:
rms(total) = 0.22264E+01 rms(broyden)= 0.22254E+01
rms(prec ) = 0.27372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2803.07787759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08957338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486776
eigenvalues EBANDS = -739.69370394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10118622 eV
energy without entropy = -100.12605397 energy(sigma->0) = -100.10947547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8599361E+01 (-0.3041135E+01)
number of electron 50.0000047 magnetization
augmentation part 2.1158533 magnetization
Broyden mixing:
rms(total) = 0.11626E+01 rms(broyden)= 0.11622E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
1.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2906.27771962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77624081
PAW double counting = 3108.92453231 -3047.34160531
entropy T*S EENTRO = 0.02774492
eigenvalues EBANDS = -633.07730550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50182500 eV
energy without entropy = -91.52956993 energy(sigma->0) = -91.51107331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8608042E+00 (-0.1781811E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0291081 magnetization
Broyden mixing:
rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00
rms(prec ) = 0.59127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1327 1.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2933.48010302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89144915
PAW double counting = 4735.69764489 -4674.23819157
entropy T*S EENTRO = 0.02778901
eigenvalues EBANDS = -607.00589660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64102077 eV
energy without entropy = -90.66880979 energy(sigma->0) = -90.65028378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4028446E+00 (-0.5695544E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0512992 magnetization
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00
rms(prec ) = 0.22887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.1764 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2949.42167403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15929123
PAW double counting = 5468.86925277 -5407.41772356
entropy T*S EENTRO = 0.02781599
eigenvalues EBANDS = -591.92142601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23817622 eV
energy without entropy = -90.26599221 energy(sigma->0) = -90.24744822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9381629E-01 (-0.1318685E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0544821 magnetization
Broyden mixing:
rms(total) = 0.44464E-01 rms(broyden)= 0.44442E-01
rms(prec ) = 0.91734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
2.3452 1.1153 1.1153 1.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2965.58864368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15549501
PAW double counting = 5753.93269199 -5692.53450075
entropy T*S EENTRO = 0.02684099
eigenvalues EBANDS = -576.60253088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14435993 eV
energy without entropy = -90.17120092 energy(sigma->0) = -90.15330693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8670046E-02 (-0.4731806E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0442833 magnetization
Broyden mixing:
rms(total) = 0.33954E-01 rms(broyden)= 0.33938E-01
rms(prec ) = 0.61017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.1950 2.1950 0.9482 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2974.05218034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50651933
PAW double counting = 5788.62202785 -5727.23652057
entropy T*S EENTRO = 0.02588740
eigenvalues EBANDS = -568.46771093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13568989 eV
energy without entropy = -90.16157728 energy(sigma->0) = -90.14431902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4061604E-02 (-0.1056841E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0496414 magnetization
Broyden mixing:
rms(total) = 0.12591E-01 rms(broyden)= 0.12584E-01
rms(prec ) = 0.34647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.6589 2.1672 1.0295 1.1039 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2975.74933549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46276943
PAW double counting = 5730.33354417 -5668.90781199
entropy T*S EENTRO = 0.02662730
eigenvalues EBANDS = -566.77183228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13975149 eV
energy without entropy = -90.16637879 energy(sigma->0) = -90.14862726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2259307E-02 (-0.4982766E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0490323 magnetization
Broyden mixing:
rms(total) = 0.12415E-01 rms(broyden)= 0.12412E-01
rms(prec ) = 0.24607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.6647 2.6647 0.9253 1.1651 1.1651 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2979.07254944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57522163
PAW double counting = 5739.42257701 -5677.99342558
entropy T*S EENTRO = 0.02625509
eigenvalues EBANDS = -563.56637688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14201080 eV
energy without entropy = -90.16826589 energy(sigma->0) = -90.15076249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.3771021E-02 (-0.2713355E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0475264 magnetization
Broyden mixing:
rms(total) = 0.81243E-02 rms(broyden)= 0.81189E-02
rms(prec ) = 0.15973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
3.1328 2.4082 1.9530 0.9521 1.1282 1.1282 1.0419 1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2980.40949091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57680034
PAW double counting = 5725.53634379 -5664.10044113
entropy T*S EENTRO = 0.02475337
eigenvalues EBANDS = -562.24003466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14578182 eV
energy without entropy = -90.17053519 energy(sigma->0) = -90.15403294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3342919E-02 (-0.1243983E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0470341 magnetization
Broyden mixing:
rms(total) = 0.66855E-02 rms(broyden)= 0.66782E-02
rms(prec ) = 0.11907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
3.7823 2.3918 2.3918 1.0054 1.0054 1.2099 1.2099 1.0226 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2981.64591253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60726980
PAW double counting = 5734.30589832 -5672.86785315
entropy T*S EENTRO = 0.02312149
eigenvalues EBANDS = -561.03793606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14912474 eV
energy without entropy = -90.17224623 energy(sigma->0) = -90.15683190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1828281E-02 (-0.4286029E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0466675 magnetization
Broyden mixing:
rms(total) = 0.51458E-02 rms(broyden)= 0.51365E-02
rms(prec ) = 0.10455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
3.7875 2.3888 2.3888 1.0408 1.0408 1.2278 1.2278 1.0315 0.7786 0.5951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.08592265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61399833
PAW double counting = 5731.82070393 -5670.38423590
entropy T*S EENTRO = 0.02149046
eigenvalues EBANDS = -560.60327457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15095302 eV
energy without entropy = -90.17244348 energy(sigma->0) = -90.15811651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6603314E-03 (-0.1429195E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0469688 magnetization
Broyden mixing:
rms(total) = 0.48583E-02 rms(broyden)= 0.48533E-02
rms(prec ) = 0.10560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
3.4795 2.5840 2.5840 1.1360 1.1360 1.2381 1.2381 0.9956 0.8167 1.0214
1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.04110292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60867614
PAW double counting = 5730.80905304 -5669.37184460
entropy T*S EENTRO = 0.02035897
eigenvalues EBANDS = -560.64304135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15161335 eV
energy without entropy = -90.17197232 energy(sigma->0) = -90.15839967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1081889E-03 (-0.6685360E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0471211 magnetization
Broyden mixing:
rms(total) = 0.50625E-02 rms(broyden)= 0.50614E-02
rms(prec ) = 0.10884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
3.4714 2.5965 2.5965 1.1299 1.1299 1.2425 1.2425 1.0227 1.0227 0.9993
0.8257 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.07349126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61047422
PAW double counting = 5731.70922580 -5670.27234378
entropy T*S EENTRO = 0.01980572
eigenvalues EBANDS = -560.61167962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15172154 eV
energy without entropy = -90.17152726 energy(sigma->0) = -90.15832345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1298632E-03 (-0.1465653E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0471891 magnetization
Broyden mixing:
rms(total) = 0.53575E-02 rms(broyden)= 0.53572E-02
rms(prec ) = 0.10643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
3.5538 3.8158 2.7891 2.7891 1.2769 1.2769 1.2124 1.2124 1.0488 1.0488
0.9663 0.7925 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.07220406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60943046
PAW double counting = 5730.39346885 -5668.95636965
entropy T*S EENTRO = 0.02034418
eigenvalues EBANDS = -560.61280856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15185140 eV
energy without entropy = -90.17219558 energy(sigma->0) = -90.15863280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.5834270E-03 (-0.1223601E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0488661 magnetization
Broyden mixing:
rms(total) = 0.11122E-01 rms(broyden)= 0.11091E-01
rms(prec ) = 0.12791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
4.7421 4.8048 2.5455 2.5455 1.2847 1.2847 1.1949 1.1949 1.0651 1.0651
0.9754 0.8772 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.01851569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59759953
PAW double counting = 5722.85919176 -5661.41792512
entropy T*S EENTRO = 0.02604763
eigenvalues EBANDS = -560.66512032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15243483 eV
energy without entropy = -90.17848246 energy(sigma->0) = -90.16111737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3689575E-03 (-0.1276476E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0490908 magnetization
Broyden mixing:
rms(total) = 0.77629E-02 rms(broyden)= 0.77589E-02
rms(prec ) = 0.94981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.0897 5.3615 2.6668 2.5189 1.1503 1.1503 1.2291 1.2291 1.1461 1.1461
0.8895 0.8895 0.9458 0.7622 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.09395129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59784465
PAW double counting = 5726.34871018 -5664.90868378
entropy T*S EENTRO = 0.02630811
eigenvalues EBANDS = -560.58931903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15280379 eV
energy without entropy = -90.17911190 energy(sigma->0) = -90.16157316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3935241E-03 (-0.7828840E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0487414 magnetization
Broyden mixing:
rms(total) = 0.72011E-02 rms(broyden)= 0.71985E-02
rms(prec ) = 0.85416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
6.8118 5.4108 2.6227 2.6227 1.2538 1.2538 1.2426 1.2426 1.1365 1.1365
0.9763 0.9763 0.9692 0.8072 0.6380 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.16649963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59977707
PAW double counting = 5729.49981064 -5668.06073435
entropy T*S EENTRO = 0.02728137
eigenvalues EBANDS = -560.51911979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15319731 eV
energy without entropy = -90.18047868 energy(sigma->0) = -90.16229110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7703954E-03 (-0.3626788E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0477423 magnetization
Broyden mixing:
rms(total) = 0.82407E-02 rms(broyden)= 0.82389E-02
rms(prec ) = 0.11673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
5.2041 5.4555 2.5787 2.5787 0.8403 1.3679 1.3679 1.2183 1.2183 1.1282
1.1282 0.9416 0.9416 0.9734 0.8603 0.7288 0.7288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.28899149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60445718
PAW double counting = 5734.46140863 -5673.02422695
entropy T*S EENTRO = 0.02765370
eigenvalues EBANDS = -560.40055616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15396771 eV
energy without entropy = -90.18162141 energy(sigma->0) = -90.16318561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1174127E-03 (-0.1197628E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0472732 magnetization
Broyden mixing:
rms(total) = 0.44803E-02 rms(broyden)= 0.44770E-02
rms(prec ) = 0.59767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
5.7176 4.4828 2.6356 2.6356 1.1289 1.3275 1.3275 1.2158 1.2158 1.2977
0.9810 0.9810 1.1524 0.9717 0.7709 0.7709 0.7611 0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.28587650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60559785
PAW double counting = 5735.48779260 -5674.05143877
entropy T*S EENTRO = 0.02660826
eigenvalues EBANDS = -560.40282111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15385029 eV
energy without entropy = -90.18045855 energy(sigma->0) = -90.16271971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3413930E-03 (-0.4084054E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0474559 magnetization
Broyden mixing:
rms(total) = 0.27068E-02 rms(broyden)= 0.27051E-02
rms(prec ) = 0.40589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
5.5816 6.3219 3.2132 2.4659 2.0577 0.8856 1.4316 1.4316 1.1820 1.1820
0.8953 0.8953 1.0079 1.0079 1.0567 0.9377 0.8119 0.8119 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.16787881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59809791
PAW double counting = 5734.28096146 -5672.84328962
entropy T*S EENTRO = 0.02623697
eigenvalues EBANDS = -560.51460697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15419169 eV
energy without entropy = -90.18042866 energy(sigma->0) = -90.16293734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.5354928E-03 (-0.1206870E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0478904 magnetization
Broyden mixing:
rms(total) = 0.26032E-02 rms(broyden)= 0.25998E-02
rms(prec ) = 0.37992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
6.9933 4.8580 3.8468 2.6259 2.2797 0.9689 1.2497 1.2497 1.5200 0.9302
0.9302 1.2603 1.0650 1.0650 0.9925 0.9925 0.8349 0.8349 0.7426 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.09042553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59040339
PAW double counting = 5731.31520289 -5669.87694054
entropy T*S EENTRO = 0.02718717
eigenvalues EBANDS = -560.58644193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15472718 eV
energy without entropy = -90.18191434 energy(sigma->0) = -90.16378957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1367774E-03 (-0.3477337E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0477114 magnetization
Broyden mixing:
rms(total) = 0.22851E-02 rms(broyden)= 0.22776E-02
rms(prec ) = 0.38221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
7.2147 4.7742 3.8906 2.5495 2.5495 0.9879 1.2581 1.2581 1.5437 1.3097
1.1391 1.1391 0.9256 0.9256 0.8946 0.8946 0.9411 0.8697 0.8697 0.5945
0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.10245592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59213879
PAW double counting = 5733.06297520 -5671.62564088
entropy T*S EENTRO = 0.02586027
eigenvalues EBANDS = -560.57402879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15486396 eV
energy without entropy = -90.18072423 energy(sigma->0) = -90.16348405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3637333E-04 (-0.1300503E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0473920 magnetization
Broyden mixing:
rms(total) = 0.23235E-02 rms(broyden)= 0.23220E-02
rms(prec ) = 0.38348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7372
7.3439 4.6969 4.0182 2.5312 2.5312 0.9990 1.2943 1.2943 1.4576 1.4576
1.1116 1.1116 1.0174 1.0174 0.8695 0.8695 0.9160 0.9160 0.7318 0.7318
0.6514 0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.11169169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59297249
PAW double counting = 5732.64822956 -5671.21118329
entropy T*S EENTRO = 0.02558698
eigenvalues EBANDS = -560.56510176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15490033 eV
energy without entropy = -90.18048731 energy(sigma->0) = -90.16342932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1227538E-05 (-0.1151047E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0473920 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1009.83113618
-Hartree energ DENC = -2982.09034392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59196334
PAW double counting = 5731.44466390 -5670.00709738
entropy T*S EENTRO = 0.02535700
eigenvalues EBANDS = -560.58573187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15490156 eV
energy without entropy = -90.18025855 energy(sigma->0) = -90.16335389
--------------------------------------------------------------------------------------------------------
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 -79.5672 2 -79.6331 3 -79.6514 4 -79.6565 5 -93.0936
6 -93.0605 7 -92.9823 8 -92.6041 9 -39.6379 10 -39.6340
11 -39.5832 12 -39.5958 13 -39.5475 14 -39.4676 15 -39.6238
16 -39.4369 17 -39.6500 18 -43.9839
E-fermi : -5.6975 XC(G=0): -2.6167 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2402 2.00000
2 -23.9065 2.00000
3 -23.6897 2.00000
4 -23.2507 2.00000
5 -14.0627 2.00000
6 -13.3791 2.00000
7 -12.6192 2.00000
8 -11.4794 2.00000
9 -10.4745 2.00000
10 -9.9499 2.00000
11 -9.3696 2.00000
12 -9.2402 2.00000
13 -8.9231 2.00000
14 -8.8685 2.00000
15 -8.3399 2.00000
16 -8.0824 2.00000
17 -7.8705 2.00000
18 -7.3260 2.00000
19 -7.1816 2.00000
20 -6.9251 2.00000
21 -6.7347 2.00000
22 -6.3534 2.00004
23 -6.1755 2.00373
24 -5.9929 2.05735
25 -5.8426 1.93681
26 -0.0464 0.00000
27 0.2455 0.00000
28 0.5098 0.00000
29 0.6409 0.00000
30 0.8959 0.00000
31 1.2099 0.00000
32 1.3572 0.00000
33 1.5334 0.00000
34 1.6228 0.00000
35 1.7570 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2408 2.00000
2 -23.9069 2.00000
3 -23.6903 2.00000
4 -23.2511 2.00000
5 -14.0630 2.00000
6 -13.3794 2.00000
7 -12.6196 2.00000
8 -11.4801 2.00000
9 -10.4735 2.00000
10 -9.9508 2.00000
11 -9.3723 2.00000
12 -9.2400 2.00000
13 -8.9227 2.00000
14 -8.8679 2.00000
15 -8.3406 2.00000
16 -8.0832 2.00000
17 -7.8713 2.00000
18 -7.3264 2.00000
19 -7.1822 2.00000
20 -6.9274 2.00000
21 -6.7354 2.00000
22 -6.3550 2.00003
23 -6.1770 2.00362
24 -5.9898 2.05864
25 -5.8467 1.94973
26 0.1280 0.00000
27 0.2908 0.00000
28 0.5003 0.00000
29 0.6275 0.00000
30 0.7922 0.00000
31 0.9985 0.00000
32 1.2941 0.00000
33 1.4108 0.00000
34 1.6289 0.00000
35 1.6989 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2406 2.00000
2 -23.9069 2.00000
3 -23.6902 2.00000
4 -23.2513 2.00000
5 -14.0623 2.00000
6 -13.3794 2.00000
7 -12.6216 2.00000
8 -11.4801 2.00000
9 -10.4694 2.00000
10 -9.9521 2.00000
11 -9.3717 2.00000
12 -9.2462 2.00000
13 -8.9225 2.00000
14 -8.8643 2.00000
15 -8.3413 2.00000
16 -8.0854 2.00000
17 -7.8735 2.00000
18 -7.3258 2.00000
19 -7.1799 2.00000
20 -6.9259 2.00000
21 -6.7331 2.00000
22 -6.3477 2.00004
23 -6.1828 2.00320
24 -5.9950 2.05640
25 -5.8398 1.92767
26 -0.0043 0.00000
27 0.3035 0.00000
28 0.4474 0.00000
29 0.6918 0.00000
30 0.9725 0.00000
31 1.0670 0.00000
32 1.1787 0.00000
33 1.5770 0.00000
34 1.6220 0.00000
35 1.7237 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2408 2.00000
2 -23.9068 2.00000
3 -23.6903 2.00000
4 -23.2512 2.00000
5 -14.0630 2.00000
6 -13.3793 2.00000
7 -12.6197 2.00000
8 -11.4801 2.00000
9 -10.4744 2.00000
10 -9.9505 2.00000
11 -9.3702 2.00000
12 -9.2406 2.00000
13 -8.9238 2.00000
14 -8.8686 2.00000
15 -8.3394 2.00000
16 -8.0844 2.00000
17 -7.8711 2.00000
18 -7.3260 2.00000
19 -7.1829 2.00000
20 -6.9261 2.00000
21 -6.7348 2.00000
22 -6.3533 2.00004
23 -6.1763 2.00367
24 -5.9940 2.05684
25 -5.8439 1.94106
26 0.0235 0.00000
27 0.2549 0.00000
28 0.5189 0.00000
29 0.6659 0.00000
30 0.7751 0.00000
31 1.2346 0.00000
32 1.3007 0.00000
33 1.4607 0.00000
34 1.5869 0.00000
35 1.7468 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2406 2.00000
2 -23.9069 2.00000
3 -23.6903 2.00000
4 -23.2511 2.00000
5 -14.0623 2.00000
6 -13.3794 2.00000
7 -12.6216 2.00000
8 -11.4803 2.00000
9 -10.4679 2.00000
10 -9.9525 2.00000
11 -9.3739 2.00000
12 -9.2454 2.00000
13 -8.9218 2.00000
14 -8.8632 2.00000
15 -8.3414 2.00000
16 -8.0856 2.00000
17 -7.8737 2.00000
18 -7.3254 2.00000
19 -7.1796 2.00000
20 -6.9276 2.00000
21 -6.7331 2.00000
22 -6.3488 2.00004
23 -6.1834 2.00315
24 -5.9913 2.05801
25 -5.8430 1.93829
26 0.1512 0.00000
27 0.3206 0.00000
28 0.5712 0.00000
29 0.5815 0.00000
30 0.8252 0.00000
31 1.1016 0.00000
32 1.1843 0.00000
33 1.3787 0.00000
34 1.4888 0.00000
35 1.6949 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2406 2.00000
2 -23.9069 2.00000
3 -23.6903 2.00000
4 -23.2512 2.00000
5 -14.0623 2.00000
6 -13.3793 2.00000
7 -12.6216 2.00000
8 -11.4800 2.00000
9 -10.4690 2.00000
10 -9.9521 2.00000
11 -9.3717 2.00000
12 -9.2461 2.00000
13 -8.9230 2.00000
14 -8.8640 2.00000
15 -8.3403 2.00000
16 -8.0868 2.00000
17 -7.8735 2.00000
18 -7.3254 2.00000
19 -7.1800 2.00000
20 -6.9261 2.00000
21 -6.7326 2.00000
22 -6.3468 2.00004
23 -6.1831 2.00318
24 -5.9954 2.05624
25 -5.8404 1.92959
26 0.0218 0.00000
27 0.2917 0.00000
28 0.5456 0.00000
29 0.6983 0.00000
30 0.9109 0.00000
31 1.0716 0.00000
32 1.2981 0.00000
33 1.4667 0.00000
34 1.5278 0.00000
35 1.5753 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2407 2.00000
2 -23.9069 2.00000
3 -23.6902 2.00000
4 -23.2512 2.00000
5 -14.0630 2.00000
6 -13.3794 2.00000
7 -12.6197 2.00000
8 -11.4803 2.00000
9 -10.4731 2.00000
10 -9.9509 2.00000
11 -9.3722 2.00000
12 -9.2400 2.00000
13 -8.9232 2.00000
14 -8.8678 2.00000
15 -8.3397 2.00000
16 -8.0845 2.00000
17 -7.8713 2.00000
18 -7.3258 2.00000
19 -7.1827 2.00000
20 -6.9276 2.00000
21 -6.7348 2.00000
22 -6.3539 2.00004
23 -6.1768 2.00363
24 -5.9905 2.05837
25 -5.8471 1.95108
26 0.1333 0.00000
27 0.3249 0.00000
28 0.5457 0.00000
29 0.6851 0.00000
30 0.8025 0.00000
31 1.0337 0.00000
32 1.2665 0.00000
33 1.4097 0.00000
34 1.5288 0.00000
35 1.5899 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2403 2.00000
2 -23.9064 2.00000
3 -23.6898 2.00000
4 -23.2508 2.00000
5 -14.0621 2.00000
6 -13.3791 2.00000
7 -12.6214 2.00000
8 -11.4799 2.00000
9 -10.4674 2.00000
10 -9.9523 2.00000
11 -9.3736 2.00000
12 -9.2451 2.00000
13 -8.9219 2.00000
14 -8.8627 2.00000
15 -8.3401 2.00000
16 -8.0865 2.00000
17 -7.8732 2.00000
18 -7.3243 2.00000
19 -7.1792 2.00000
20 -6.9271 2.00000
21 -6.7321 2.00000
22 -6.3472 2.00004
23 -6.1831 2.00318
24 -5.9914 2.05796
25 -5.8430 1.93826
26 0.1507 0.00000
27 0.3202 0.00000
28 0.6050 0.00000
29 0.6154 0.00000
30 0.9130 0.00000
31 1.1581 0.00000
32 1.2458 0.00000
33 1.3633 0.00000
34 1.4384 0.00000
35 1.6485 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
13.661 -16.737 -0.041 -0.019 0.009 0.052 0.024 -0.011
-16.737 20.536 0.053 0.025 -0.011 -0.066 -0.031 0.014
-0.041 0.053 -10.235 0.020 -0.048 12.640 -0.027 0.065
-0.019 0.025 0.020 -10.229 0.058 -0.027 12.633 -0.078
0.009 -0.011 -0.048 0.058 -10.310 0.065 -0.078 12.741
0.052 -0.066 12.640 -0.027 0.065 -15.530 0.037 -0.087
0.024 -0.031 -0.027 12.633 -0.078 0.037 -15.520 0.105
-0.011 0.014 0.065 -0.078 12.741 -0.087 0.105 -15.665
total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.143 0.064 -0.027 0.058 0.026 -0.011
0.565 0.137 0.134 0.063 -0.028 0.026 0.012 -0.005
0.143 0.134 2.281 -0.038 0.092 0.291 -0.028 0.066
0.064 0.063 -0.038 2.275 -0.118 -0.028 0.283 -0.082
-0.027 -0.028 0.092 -0.118 2.428 0.066 -0.082 0.394
0.058 0.026 0.291 -0.028 0.066 0.042 -0.008 0.019
0.026 0.012 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.011 -0.005 0.066 -0.082 0.394 0.019 -0.023 0.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 26.52064 1167.41938 -184.11101 -27.72552 -136.74514 -666.16413
Hartree 788.13351 1555.94538 637.96412 -11.21543 -75.93819 -487.98703
E(xc) -204.39989 -203.56532 -204.56728 -0.06166 -0.25354 -0.43258
Local -1401.29451 -3268.93230 -1047.26532 30.71493 201.90187 1144.87523
n-local 15.22950 16.98235 16.31118 -1.13119 0.10117 1.54403
augment 7.80860 6.10786 7.99413 0.67631 0.59446 0.11857
Kinetic 757.79184 715.27151 764.61855 8.97597 10.35479 7.10012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6772602 -3.2380790 -1.5225583 0.2334041 0.0154236 -0.9458030
in kB -4.2894455 -5.1879767 -2.4394084 0.3739548 0.0247113 -1.5153441
external PRESSURE = -3.9722769 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
-----------------------------------------------------------------------------------------------
-.488E+02 0.184E+03 0.668E+02 0.523E+02 -.201E+03 -.748E+02 -.374E+01 0.169E+02 0.810E+01 -.327E-01 -.896E-02 0.214E-01
-.540E+02 -.441E+02 0.118E+03 0.401E+02 0.423E+02 -.122E+03 0.139E+02 0.174E+01 0.383E+01 -.334E-01 0.282E-01 0.770E-02
0.633E+02 0.771E+02 -.174E+03 -.582E+02 -.834E+02 0.192E+03 -.521E+01 0.659E+01 -.170E+02 -.154E-01 0.447E-01 0.232E-01
0.416E+02 -.135E+03 0.681E+01 -.993E+01 0.123E+03 -.163E+02 -.319E+02 0.124E+02 0.955E+01 -.223E-01 0.426E-02 0.459E-01
0.103E+03 0.151E+03 0.965E+00 -.105E+03 -.153E+03 -.998E+00 0.299E+01 0.180E+01 -.234E+00 -.191E-01 0.150E-01 0.181E-01
-.167E+03 0.645E+02 0.450E+02 0.170E+03 -.653E+02 -.450E+02 -.354E+01 0.205E+00 0.443E-01 -.134E-01 0.437E-02 0.506E-02
0.978E+02 -.666E+02 -.145E+03 -.998E+02 0.693E+02 0.148E+03 0.199E+01 -.264E+01 -.228E+01 -.935E-02 0.104E-01 0.751E-02
-.537E+02 -.148E+03 0.522E+02 0.560E+02 0.153E+03 -.543E+02 -.243E+01 -.444E+01 0.205E+01 -.154E-01 0.128E-01 0.669E-02
0.690E+01 0.437E+02 -.250E+02 -.672E+01 -.463E+02 0.266E+02 -.131E+00 0.265E+01 -.171E+01 -.255E-02 -.657E-04 0.246E-02
0.439E+02 0.171E+02 0.281E+02 -.463E+02 -.172E+02 -.302E+02 0.244E+01 0.357E-01 0.199E+01 -.173E-02 0.187E-02 0.232E-02
-.303E+02 0.231E+02 0.397E+02 0.315E+02 -.242E+02 -.422E+02 -.122E+01 0.138E+01 0.252E+01 0.200E-02 -.262E-02 -.565E-02
-.459E+02 0.558E+01 -.272E+02 0.480E+02 -.541E+01 0.294E+02 -.211E+01 -.161E+00 -.228E+01 0.394E-02 0.117E-02 0.668E-02
0.495E+02 -.105E+02 -.162E+02 -.527E+02 0.108E+02 0.165E+02 0.313E+01 -.334E+00 -.182E+00 0.802E-02 0.656E-03 0.561E-03
-.102E+02 -.197E+02 -.481E+02 0.118E+02 0.206E+02 0.508E+02 -.154E+01 -.102E+01 -.263E+01 -.533E-02 -.119E-02 -.611E-02
0.198E+02 -.373E+02 0.192E+02 -.223E+02 0.389E+02 -.193E+02 0.257E+01 -.163E+01 0.422E-01 -.451E-02 -.291E-03 0.314E-02
-.202E+02 -.208E+02 0.395E+02 0.218E+02 0.216E+02 -.428E+02 -.120E+01 -.645E+00 0.290E+01 -.307E-03 0.218E-02 -.239E-02
-.334E+02 -.275E+02 -.214E+02 0.354E+02 0.286E+02 0.239E+02 -.189E+01 -.102E+01 -.231E+01 -.854E-03 0.198E-02 0.296E-02
0.618E+02 -.821E+02 0.350E+02 -.660E+02 0.880E+02 -.382E+02 0.425E+01 -.616E+01 0.330E+01 0.127E-02 -.660E-02 0.719E-02
-----------------------------------------------------------------------------------------------
0.238E+02 -.258E+02 -.585E+01 0.426E-13 0.171E-12 0.853E-13 -.236E+02 0.257E+02 0.570E+01 -.161E+00 0.108E+00 0.147E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65814 2.43049 4.87028 -0.241552 0.054210 0.182166
5.28857 4.93921 4.10929 -0.105129 0.037585 -0.251347
3.10892 3.51644 6.80560 -0.066061 0.364819 0.165261
3.26072 5.98398 5.73769 -0.218432 0.117828 0.135128
3.26225 2.28289 5.74703 0.332642 -0.140295 -0.248200
5.86510 3.45352 4.40630 0.049015 -0.555047 0.102335
2.70750 5.09745 7.02601 -0.046564 0.046354 0.025012
5.40690 6.57788 4.01997 -0.104391 0.050426 -0.028403
3.32453 1.02435 6.54729 0.045275 0.066703 -0.102502
2.10748 2.26683 4.80553 0.012974 -0.004536 -0.031763
6.45479 2.80969 3.18922 -0.051209 0.223768 0.054372
6.88115 3.53587 5.50012 -0.028825 0.011584 -0.018941
1.23142 5.25694 7.11144 -0.075954 -0.043466 0.067977
3.40832 5.56105 8.24774 -0.019225 -0.085426 0.088003
4.13043 7.34592 4.01734 0.022795 -0.074620 -0.063030
5.97859 6.87165 2.70042 0.388494 0.105700 -0.389445
6.29526 7.05880 5.10378 0.055597 0.111589 0.135140
2.73081 6.71222 5.36551 0.050550 -0.287176 0.178239
-----------------------------------------------------------------------------------
total drift: 0.027532 -0.005578 -0.006259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1549015568 eV
energy without entropy= -90.1802585545 energy(sigma->0) = -90.16335389
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.966 0.005 4.207
2 1.232 2.987 0.005 4.223
3 1.235 2.978 0.005 4.218
4 1.244 2.954 0.010 4.207
5 0.671 0.954 0.305 1.930
6 0.668 0.957 0.314 1.940
7 0.674 0.960 0.298 1.932
8 0.686 0.981 0.210 1.877
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.155 0.001 0.000 0.155
17 0.152 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.613
User time (sec): 161.546
System time (sec): 1.068
Elapsed time (sec): 162.782
Maximum memory used (kb): 896504.
Average memory used (kb): N/A
Minor page faults: 203933
Major page faults: 0
Voluntary context switches: 2339