./iterations/neb0_image02_iter259_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 08:35:37
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 0.458 0.265 0.490- 6 1.63 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.699- 5 1.64 7 1.65
4 0.258 0.609 0.607- 18 0.97 7 1.65
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.240 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.098 0.487 0.749- 7 1.48
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.720 0.312- 8 1.49
16 0.673 0.682 0.262- 8 1.49
17 0.600 0.708 0.491- 8 1.50
18 0.341 0.659 0.595- 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)
0.458083180 0.264749420 0.489606820
0.532166030 0.492018280 0.366087460
0.311711250 0.356410030 0.699168190
0.258293430 0.608932810 0.606576460
0.326703460 0.240239430 0.584193250
0.583830810 0.349032270 0.428001790
0.243952520 0.502857220 0.732028660
0.561569880 0.653947420 0.357158960
0.344583360 0.110359770 0.653810340
0.206013780 0.239510680 0.497533990
0.642088270 0.268334700 0.318040840
0.682187390 0.376896090 0.536267930
0.097839840 0.486584200 0.748510220
0.311506850 0.553945910 0.854310420
0.435863840 0.720128010 0.311563240
0.672632440 0.681612580 0.261784640
0.600405900 0.707711840 0.491422770
0.340654080 0.659247460 0.594991910
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)
0.45808318 0.26474942 0.48960682
0.53216603 0.49201828 0.36608746
0.31171125 0.35641003 0.69916819
0.25829343 0.60893281 0.60657646
0.32670346 0.24023943 0.58419325
0.58383081 0.34903227 0.42800179
0.24395252 0.50285722 0.73202866
0.56156988 0.65394742 0.35715896
0.34458336 0.11035977 0.65381034
0.20601378 0.23951068 0.49753399
0.64208827 0.26833470 0.31804084
0.68218739 0.37689609 0.53626793
0.09783984 0.48658420 0.74851022
0.31150685 0.55394591 0.85431042
0.43586384 0.72012801 0.31156324
0.67263244 0.68161258 0.26178464
0.60040590 0.70771184 0.49142277
0.34065408 0.65924746 0.59499191
position of ions in cartesian coordinates (Angst):
4.58083180 2.64749420 4.89606820
5.32166030 4.92018280 3.66087460
3.11711250 3.56410030 6.99168190
2.58293430 6.08932810 6.06576460
3.26703460 2.40239430 5.84193250
5.83830810 3.49032270 4.28001790
2.43952520 5.02857220 7.32028660
5.61569880 6.53947420 3.57158960
3.44583360 1.10359770 6.53810340
2.06013780 2.39510680 4.97533990
6.42088270 2.68334700 3.18040840
6.82187390 3.76896090 5.36267930
0.97839840 4.86584200 7.48510220
3.11506850 5.53945910 8.54310420
4.35863840 7.20128010 3.11563240
6.72632440 6.81612580 2.61784640
6.00405900 7.07711840 4.91422770
3.40654080 6.59247460 5.94991910
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664823E+03 (-0.1429960E+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 = 839.36216519
-Hartree energ DENC = -2633.38915349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00438048
eigenvalues EBANDS = -272.05039959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.48233999 eV
energy without entropy = 366.48672047 energy(sigma->0) = 366.48380015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3661993E+03 (-0.3555353E+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 = 839.36216519
-Hartree energ DENC = -2633.38915349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00345956
eigenvalues EBANDS = -638.25751758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.28306204 eV
energy without entropy = 0.27960248 energy(sigma->0) = 0.28190885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9593622E+02 (-0.9560662E+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 = 839.36216519
-Hartree energ DENC = -2633.38915349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02231951
eigenvalues EBANDS = -734.21259276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65315319 eV
energy without entropy = -95.67547270 energy(sigma->0) = -95.66059303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4615269E+01 (-0.4605025E+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 = 839.36216519
-Hartree energ DENC = -2633.38915349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02812346
eigenvalues EBANDS = -738.83366586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26842234 eV
energy without entropy = -100.29654580 energy(sigma->0) = -100.27779683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9193168E-01 (-0.9189928E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6712020 magnetization
Broyden mixing:
rms(total) = 0.22266E+01 rms(broyden)= 0.22256E+01
rms(prec ) = 0.27380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2633.38915349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83929037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02781080
eigenvalues EBANDS = -738.92528489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36035402 eV
energy without entropy = -100.38816483 energy(sigma->0) = -100.36962429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8675935E+01 (-0.3090524E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1092192 magnetization
Broyden mixing:
rms(total) = 0.11746E+01 rms(broyden)= 0.11743E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2736.65418210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62629992
PAW double counting = 3111.79183031 -3050.21092002
entropy T*S EENTRO = 0.02373850
eigenvalues EBANDS = -632.25850173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68441873 eV
energy without entropy = -91.70815723 energy(sigma->0) = -91.69233156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8290974E+00 (-0.1821055E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0212923 magnetization
Broyden mixing:
rms(total) = 0.48488E+00 rms(broyden)= 0.48481E+00
rms(prec ) = 0.59089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1414 1.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2763.05681281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73708928
PAW double counting = 4755.14918573 -4693.68137181
entropy T*S EENTRO = 0.02186476
eigenvalues EBANDS = -607.02259288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85532135 eV
energy without entropy = -90.87718610 energy(sigma->0) = -90.86260960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3812112E+00 (-0.5587221E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0446683 magnetization
Broyden mixing:
rms(total) = 0.16894E+00 rms(broyden)= 0.16892E+00
rms(prec ) = 0.22897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.1999 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2777.89835979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97419592
PAW double counting = 5470.76330597 -5409.29664783
entropy T*S EENTRO = 0.02134117
eigenvalues EBANDS = -593.03526202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47411020 eV
energy without entropy = -90.49545137 energy(sigma->0) = -90.48122392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8430166E-01 (-0.1341792E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0480786 magnetization
Broyden mixing:
rms(total) = 0.42726E-01 rms(broyden)= 0.42703E-01
rms(prec ) = 0.84112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
2.4083 1.1067 1.1067 1.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2793.80503601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00884568
PAW double counting = 5783.12147414 -5721.71042147
entropy T*S EENTRO = 0.02107687
eigenvalues EBANDS = -578.02306414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38980854 eV
energy without entropy = -90.41088541 energy(sigma->0) = -90.39683416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4450054E-02 (-0.4850583E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0373310 magnetization
Broyden mixing:
rms(total) = 0.32834E-01 rms(broyden)= 0.32819E-01
rms(prec ) = 0.54298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.2504 2.2504 0.9189 1.1233 1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2802.58564072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38706830
PAW double counting = 5824.74072545 -5763.34460399
entropy T*S EENTRO = 0.02077443
eigenvalues EBANDS = -569.60099834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38535849 eV
energy without entropy = -90.40613292 energy(sigma->0) = -90.39228330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3806178E-02 (-0.7759819E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0405837 magnetization
Broyden mixing:
rms(total) = 0.11706E-01 rms(broyden)= 0.11703E-01
rms(prec ) = 0.30806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.6481 2.0677 1.0698 1.0698 1.1970 1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2803.02095838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30875344
PAW double counting = 5767.07436798 -5705.64334797
entropy T*S EENTRO = 0.02055811
eigenvalues EBANDS = -569.12585422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38916466 eV
energy without entropy = -90.40972277 energy(sigma->0) = -90.39601737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3029082E-02 (-0.6472789E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0441858 magnetization
Broyden mixing:
rms(total) = 0.13401E-01 rms(broyden)= 0.13393E-01
rms(prec ) = 0.23715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.6400 2.6400 0.9788 1.1475 1.1475 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2805.45099099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38341635
PAW double counting = 5768.15124302 -5706.70917484
entropy T*S EENTRO = 0.02022878
eigenvalues EBANDS = -566.78423244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39219375 eV
energy without entropy = -90.41242253 energy(sigma->0) = -90.39893668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2608534E-02 (-0.1882115E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0420688 magnetization
Broyden mixing:
rms(total) = 0.80759E-02 rms(broyden)= 0.80737E-02
rms(prec ) = 0.14945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
3.3393 2.5180 2.0322 0.9329 1.0808 1.0808 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2806.50741493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38308745
PAW double counting = 5753.06619672 -5691.62200523
entropy T*S EENTRO = 0.02022236
eigenvalues EBANDS = -565.73220503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39480228 eV
energy without entropy = -90.41502464 energy(sigma->0) = -90.40154307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3084653E-02 (-0.1294262E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0407894 magnetization
Broyden mixing:
rms(total) = 0.69793E-02 rms(broyden)= 0.69771E-02
rms(prec ) = 0.10189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
4.2157 2.4342 2.4342 1.1626 1.1626 1.0644 0.8963 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2807.98754444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42467148
PAW double counting = 5764.41562038 -5702.97138144
entropy T*S EENTRO = 0.02008932
eigenvalues EBANDS = -564.29665862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39788693 eV
energy without entropy = -90.41797626 energy(sigma->0) = -90.40458338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1783447E-02 (-0.2995301E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0401046 magnetization
Broyden mixing:
rms(total) = 0.51149E-02 rms(broyden)= 0.51142E-02
rms(prec ) = 0.73466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7909
5.1883 2.6644 2.4046 1.5021 1.0582 1.0582 1.0860 1.0860 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.46386625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43554416
PAW double counting = 5765.62398643 -5704.18165553
entropy T*S EENTRO = 0.02000131
eigenvalues EBANDS = -563.83099687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39967038 eV
energy without entropy = -90.41967169 energy(sigma->0) = -90.40633748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1460827E-02 (-0.9827809E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0423327 magnetization
Broyden mixing:
rms(total) = 0.39259E-02 rms(broyden)= 0.39204E-02
rms(prec ) = 0.53327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
5.9250 2.7964 2.5453 1.7802 1.0278 1.0278 1.1327 1.1327 0.9645 0.9645
0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.34242777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41677889
PAW double counting = 5758.64142917 -5697.19473497
entropy T*S EENTRO = 0.01997578
eigenvalues EBANDS = -563.93946870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40113121 eV
energy without entropy = -90.42110699 energy(sigma->0) = -90.40778980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5609652E-03 (-0.1288304E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0420414 magnetization
Broyden mixing:
rms(total) = 0.25784E-02 rms(broyden)= 0.25782E-02
rms(prec ) = 0.32558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
6.1152 2.8658 2.3715 2.0293 1.0575 1.0575 1.1696 1.1696 1.0101 1.0101
0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.40972653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41779541
PAW double counting = 5760.94464127 -5699.49937392
entropy T*S EENTRO = 0.02001063
eigenvalues EBANDS = -563.87235541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40169217 eV
energy without entropy = -90.42170280 energy(sigma->0) = -90.40836238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2995128E-03 (-0.9769837E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0417856 magnetization
Broyden mixing:
rms(total) = 0.75289E-03 rms(broyden)= 0.75077E-03
rms(prec ) = 0.11608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.0987 3.5092 2.5230 2.2622 1.4834 1.0740 1.0740 1.1625 1.1625 1.0156
1.0156 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.37425336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41501750
PAW double counting = 5762.00036772 -5700.55490840
entropy T*S EENTRO = 0.01999634
eigenvalues EBANDS = -563.90552788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40199168 eV
energy without entropy = -90.42198803 energy(sigma->0) = -90.40865713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1934446E-03 (-0.2760277E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0415389 magnetization
Broyden mixing:
rms(total) = 0.51653E-03 rms(broyden)= 0.51591E-03
rms(prec ) = 0.70747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.2487 3.9388 2.6239 2.2264 1.6733 1.0708 1.0708 1.1052 1.1052 1.0991
1.0991 0.9534 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.40173580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41672340
PAW double counting = 5764.13842413 -5702.69346183
entropy T*S EENTRO = 0.01998619
eigenvalues EBANDS = -563.87943760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40218513 eV
energy without entropy = -90.42217132 energy(sigma->0) = -90.40884719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4057631E-04 (-0.3928282E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0414930 magnetization
Broyden mixing:
rms(total) = 0.54522E-03 rms(broyden)= 0.54517E-03
rms(prec ) = 0.69472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
7.4786 4.1848 2.5528 2.5528 1.6595 1.6595 1.0848 1.0848 1.2029 1.2029
1.0849 1.0849 0.9491 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.39725413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41660596
PAW double counting = 5763.92464277 -5702.47964147
entropy T*S EENTRO = 0.01999824
eigenvalues EBANDS = -563.88389346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40222571 eV
energy without entropy = -90.42222395 energy(sigma->0) = -90.40889179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4917255E-04 (-0.1027035E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0415278 magnetization
Broyden mixing:
rms(total) = 0.31787E-03 rms(broyden)= 0.31768E-03
rms(prec ) = 0.41027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
7.6340 4.5064 2.8494 2.7855 2.0072 1.5693 1.0745 1.0745 1.0679 1.0679
1.1046 1.1046 0.8832 0.8832 0.9150 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.37488597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41573467
PAW double counting = 5762.54249137 -5701.09725038
entropy T*S EENTRO = 0.02000717
eigenvalues EBANDS = -563.90568813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40227488 eV
energy without entropy = -90.42228205 energy(sigma->0) = -90.40894394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4276384E-05 (-0.3795077E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0415278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.36216519
-Hartree energ DENC = -2808.37636256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41587081
PAW double counting = 5762.61461695 -5701.16932880
entropy T*S EENTRO = 0.01999551
eigenvalues EBANDS = -563.90438744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40227915 eV
energy without entropy = -90.42227466 energy(sigma->0) = -90.40894432
--------------------------------------------------------------------------------------------------------
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 -79.7252 2 -79.7083 3 -79.6191 4 -79.6517 5 -93.0877
6 -93.1245 7 -92.9334 8 -92.8596 9 -39.6486 10 -39.6332
11 -39.6645 12 -39.6649 13 -39.5745 14 -39.6168 15 -39.8094
16 -39.8154 17 -39.8641 18 -43.9710
E-fermi : -5.8128 XC(G=0): -2.6731 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2192 2.00000
2 -24.0267 2.00000
3 -23.6791 2.00000
4 -23.3581 2.00000
5 -14.1261 2.00000
6 -13.3598 2.00000
7 -12.6579 2.00000
8 -11.6410 2.00000
9 -10.5705 2.00000
10 -9.7235 2.00000
11 -9.4770 2.00000
12 -9.2754 2.00000
13 -9.0270 2.00000
14 -8.6506 2.00000
15 -8.4483 2.00000
16 -8.2073 2.00000
17 -7.9627 2.00000
18 -7.6753 2.00000
19 -7.1665 2.00000
20 -6.8323 2.00000
21 -6.7441 2.00000
22 -6.5482 2.00000
23 -6.4310 2.00011
24 -6.1642 2.03227
25 -5.9666 1.96342
26 -0.1233 0.00000
27 0.0865 0.00000
28 0.5190 0.00000
29 0.6013 0.00000
30 0.7187 0.00000
31 1.1106 0.00000
32 1.4024 0.00000
33 1.4807 0.00000
34 1.5514 0.00000
35 1.7164 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0272 2.00000
3 -23.6796 2.00000
4 -23.3585 2.00000
5 -14.1263 2.00000
6 -13.3602 2.00000
7 -12.6584 2.00000
8 -11.6414 2.00000
9 -10.5702 2.00000
10 -9.7233 2.00000
11 -9.4796 2.00000
12 -9.2756 2.00000
13 -9.0266 2.00000
14 -8.6512 2.00000
15 -8.4485 2.00000
16 -8.2067 2.00000
17 -7.9635 2.00000
18 -7.6763 2.00000
19 -7.1690 2.00000
20 -6.8338 2.00000
21 -6.7446 2.00000
22 -6.5490 2.00000
23 -6.4339 2.00010
24 -6.1576 2.03505
25 -5.9731 1.98086
26 -0.0851 0.00000
27 0.1564 0.00000
28 0.5502 0.00000
29 0.6313 0.00000
30 0.7670 0.00000
31 0.8787 0.00000
32 1.2548 0.00000
33 1.4334 0.00000
34 1.6248 0.00000
35 1.7115 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0272 2.00000
3 -23.6796 2.00000
4 -23.3585 2.00000
5 -14.1260 2.00000
6 -13.3601 2.00000
7 -12.6593 2.00000
8 -11.6416 2.00000
9 -10.5683 2.00000
10 -9.7250 2.00000
11 -9.4776 2.00000
12 -9.2769 2.00000
13 -9.0270 2.00000
14 -8.6502 2.00000
15 -8.4490 2.00000
16 -8.2094 2.00000
17 -7.9661 2.00000
18 -7.6741 2.00000
19 -7.1666 2.00000
20 -6.8336 2.00000
21 -6.7470 2.00000
22 -6.5512 2.00000
23 -6.4285 2.00012
24 -6.1654 2.03180
25 -5.9630 1.95277
26 -0.1086 0.00000
27 0.1721 0.00000
28 0.5183 0.00000
29 0.6101 0.00000
30 0.8388 0.00000
31 1.0081 0.00000
32 1.0607 0.00000
33 1.4118 0.00000
34 1.5659 0.00000
35 1.6972 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0271 2.00000
3 -23.6796 2.00000
4 -23.3585 2.00000
5 -14.1264 2.00000
6 -13.3599 2.00000
7 -12.6585 2.00000
8 -11.6417 2.00000
9 -10.5705 2.00000
10 -9.7241 2.00000
11 -9.4776 2.00000
12 -9.2769 2.00000
13 -9.0262 2.00000
14 -8.6504 2.00000
15 -8.4489 2.00000
16 -8.2084 2.00000
17 -7.9638 2.00000
18 -7.6756 2.00000
19 -7.1683 2.00000
20 -6.8312 2.00000
21 -6.7446 2.00000
22 -6.5488 2.00000
23 -6.4326 2.00011
24 -6.1654 2.03179
25 -5.9672 1.96494
26 -0.0900 0.00000
27 0.1552 0.00000
28 0.5230 0.00000
29 0.5844 0.00000
30 0.7618 0.00000
31 1.0000 0.00000
32 1.1874 0.00000
33 1.4453 0.00000
34 1.5473 0.00000
35 1.6615 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0272 2.00000
3 -23.6795 2.00000
4 -23.3585 2.00000
5 -14.1260 2.00000
6 -13.3601 2.00000
7 -12.6594 2.00000
8 -11.6414 2.00000
9 -10.5676 2.00000
10 -9.7243 2.00000
11 -9.4799 2.00000
12 -9.2766 2.00000
13 -9.0260 2.00000
14 -8.6501 2.00000
15 -8.4489 2.00000
16 -8.2086 2.00000
17 -7.9663 2.00000
18 -7.6743 2.00000
19 -7.1685 2.00000
20 -6.8340 2.00000
21 -6.7466 2.00000
22 -6.5508 2.00000
23 -6.4304 2.00011
24 -6.1581 2.03485
25 -5.9688 1.96936
26 -0.0708 0.00000
27 0.2091 0.00000
28 0.5460 0.00000
29 0.6993 0.00000
30 0.8243 0.00000
31 0.9501 0.00000
32 1.1548 0.00000
33 1.2997 0.00000
34 1.4941 0.00000
35 1.5915 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0271 2.00000
3 -23.6796 2.00000
4 -23.3585 2.00000
5 -14.1261 2.00000
6 -13.3598 2.00000
7 -12.6594 2.00000
8 -11.6418 2.00000
9 -10.5678 2.00000
10 -9.7252 2.00000
11 -9.4778 2.00000
12 -9.2779 2.00000
13 -9.0255 2.00000
14 -8.6492 2.00000
15 -8.4492 2.00000
16 -8.2101 2.00000
17 -7.9666 2.00000
18 -7.6739 2.00000
19 -7.1677 2.00000
20 -6.8314 2.00000
21 -6.7469 2.00000
22 -6.5510 2.00000
23 -6.4294 2.00012
24 -6.1660 2.03154
25 -5.9627 1.95188
26 -0.0887 0.00000
27 0.2138 0.00000
28 0.5580 0.00000
29 0.6389 0.00000
30 0.8188 0.00000
31 1.0144 0.00000
32 1.1157 0.00000
33 1.2310 0.00000
34 1.5220 0.00000
35 1.6536 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0271 2.00000
3 -23.6795 2.00000
4 -23.3586 2.00000
5 -14.1264 2.00000
6 -13.3599 2.00000
7 -12.6586 2.00000
8 -11.6415 2.00000
9 -10.5699 2.00000
10 -9.7234 2.00000
11 -9.4797 2.00000
12 -9.2766 2.00000
13 -9.0253 2.00000
14 -8.6502 2.00000
15 -8.4488 2.00000
16 -8.2075 2.00000
17 -7.9639 2.00000
18 -7.6758 2.00000
19 -7.1702 2.00000
20 -6.8319 2.00000
21 -6.7445 2.00000
22 -6.5488 2.00000
23 -6.4347 2.00010
24 -6.1577 2.03499
25 -5.9731 1.98082
26 -0.0641 0.00000
27 0.2042 0.00000
28 0.5861 0.00000
29 0.6528 0.00000
30 0.7763 0.00000
31 0.9932 0.00000
32 1.2194 0.00000
33 1.3104 0.00000
34 1.4360 0.00000
35 1.6106 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2192 2.00000
2 -24.0269 2.00000
3 -23.6792 2.00000
4 -23.3581 2.00000
5 -14.1259 2.00000
6 -13.3596 2.00000
7 -12.6593 2.00000
8 -11.6413 2.00000
9 -10.5671 2.00000
10 -9.7242 2.00000
11 -9.4796 2.00000
12 -9.2773 2.00000
13 -9.0244 2.00000
14 -8.6487 2.00000
15 -8.4487 2.00000
16 -8.2087 2.00000
17 -7.9664 2.00000
18 -7.6734 2.00000
19 -7.1690 2.00000
20 -6.8316 2.00000
21 -6.7461 2.00000
22 -6.5502 2.00000
23 -6.4310 2.00011
24 -6.1576 2.03502
25 -5.9682 1.96773
26 -0.0452 0.00000
27 0.2447 0.00000
28 0.5232 0.00000
29 0.6978 0.00000
30 0.9150 0.00000
31 1.0758 0.00000
32 1.1251 0.00000
33 1.3106 0.00000
34 1.3670 0.00000
35 1.5439 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
13.688 -16.772 -0.030 -0.016 0.002 0.037 0.020 -0.003
-16.772 20.581 0.038 0.020 -0.003 -0.048 -0.026 0.003
-0.030 0.038 -10.254 0.026 -0.047 12.666 -0.035 0.063
-0.016 0.020 0.026 -10.269 0.070 -0.035 12.686 -0.093
0.002 -0.003 -0.047 0.070 -10.340 0.063 -0.093 12.781
0.037 -0.048 12.666 -0.035 0.063 -15.566 0.047 -0.085
0.020 -0.026 -0.035 12.686 -0.093 0.047 -15.593 0.125
-0.003 0.003 0.063 -0.093 12.781 -0.085 0.125 -15.721
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.103 0.055 -0.008 0.041 0.022 -0.003
0.583 0.140 0.096 0.051 -0.007 0.018 0.010 -0.001
0.103 0.096 2.278 -0.052 0.097 0.282 -0.035 0.065
0.055 0.051 -0.052 2.317 -0.141 -0.035 0.304 -0.095
-0.008 -0.007 0.097 -0.141 2.452 0.065 -0.096 0.399
0.041 0.018 0.282 -0.035 0.065 0.039 -0.010 0.018
0.022 0.010 -0.035 0.304 -0.096 -0.010 0.046 -0.027
-0.003 -0.001 0.065 -0.095 0.399 0.018 -0.027 0.074
------------------------ 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 -1.80696 843.85528 -2.68823 10.46908 -165.69447 -604.42835
Hartree 740.15392 1296.27163 771.96163 -26.62144 -95.99109 -427.67335
E(xc) -204.23021 -203.62402 -204.41838 0.18161 -0.18766 -0.33723
Local -1315.08120 -2697.38251 -1361.34589 28.31930 253.06128 1016.75039
n-local 17.06357 16.68178 16.38045 0.30881 -0.19309 -0.32629
augment 7.01828 6.65222 8.02861 -0.72755 0.41288 0.60693
Kinetic 746.48808 727.47488 761.86884 -12.04770 8.46394 15.26566
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8614693 -2.5376758 -2.6799003 -0.1178864 -0.1282052 -0.1422314
in kB -4.5845812 -4.0658066 -4.2936755 -0.1888749 -0.2054075 -0.2278800
external PRESSURE = -4.3146878 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.154E+03 0.537E+02 0.370E+02 -.167E+03 -.603E+02 -.865E+00 0.122E+02 0.654E+01 0.210E-04 -.529E-03 0.510E-03
-.130E+02 -.427E+02 0.124E+03 -.309E+01 0.386E+02 -.135E+03 0.161E+02 0.410E+01 0.107E+02 0.554E-03 0.487E-03 -.130E-03
0.168E+02 0.721E+02 -.162E+03 -.669E+01 -.775E+02 0.178E+03 -.100E+02 0.544E+01 -.163E+02 0.171E-03 -.620E-03 0.938E-03
0.107E+03 -.149E+03 0.516E+02 -.140E+03 0.150E+03 -.716E+02 0.322E+02 -.221E+00 0.198E+02 -.629E-03 0.811E-03 -.155E-03
0.918E+02 0.145E+03 -.849E-01 -.946E+02 -.148E+03 -.953E-01 0.281E+01 0.260E+01 0.202E+00 -.967E-03 0.627E-04 0.152E-02
-.155E+03 0.639E+02 0.305E+02 0.159E+03 -.647E+02 -.305E+02 -.391E+01 0.767E+00 -.470E-01 0.124E-02 -.282E-03 0.929E-04
0.848E+02 -.478E+02 -.141E+03 -.866E+02 0.495E+02 0.144E+03 0.175E+01 -.179E+01 -.206E+01 0.247E-03 -.205E-03 -.473E-03
-.476E+02 -.142E+03 0.445E+02 0.481E+02 0.145E+03 -.447E+02 -.614E+00 -.306E+01 0.172E+00 0.101E-03 0.101E-02 -.857E-05
0.248E+01 0.457E+02 -.219E+02 -.208E+01 -.485E+02 0.234E+02 -.381E+00 0.279E+01 -.151E+01 -.718E-04 -.116E-03 0.133E-03
0.440E+02 0.173E+02 0.262E+02 -.467E+02 -.173E+02 -.281E+02 0.258E+01 0.183E-01 0.186E+01 -.127E-03 -.581E-04 0.944E-04
-.293E+02 0.288E+02 0.351E+02 0.306E+02 -.306E+02 -.375E+02 -.126E+01 0.175E+01 0.239E+01 0.114E-03 -.132E-03 -.700E-04
-.437E+02 0.290E+00 -.275E+02 0.458E+02 0.272E+00 0.298E+02 -.208E+01 -.578E+00 -.229E+01 0.154E-03 -.303E-04 0.122E-03
0.487E+02 -.217E+00 -.184E+02 -.520E+02 -.154E+00 0.188E+02 0.320E+01 0.338E+00 -.348E+00 -.713E-04 -.176E-04 0.540E-05
-.971E+01 -.195E+02 -.447E+02 0.112E+02 0.205E+02 0.473E+02 -.143E+01 -.108E+01 -.261E+01 0.325E-04 0.359E-04 0.493E-04
0.236E+02 -.292E+02 0.215E+02 -.262E+02 0.305E+02 -.224E+02 0.264E+01 -.137E+01 0.968E+00 -.143E-04 0.118E-03 0.258E-06
-.309E+02 -.187E+02 0.276E+02 0.332E+02 0.193E+02 -.296E+02 -.233E+01 -.584E+00 0.200E+01 0.216E-04 0.950E-04 -.429E-04
-.204E+02 -.282E+02 -.251E+02 0.212E+02 0.293E+02 0.278E+02 -.839E+00 -.111E+01 -.271E+01 -.104E-04 0.118E-03 0.747E-04
-.646E+02 -.667E+02 0.815E+01 0.714E+02 0.710E+02 -.928E+01 -.687E+01 -.440E+01 0.118E+01 -.495E-03 -.168E-03 0.102E-03
-----------------------------------------------------------------------------------------------
-.307E+02 -.158E+02 -.179E+02 0.426E-13 0.000E+00 -.888E-14 0.307E+02 0.158E+02 0.179E+02 0.273E-03 0.578E-03 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58083 2.64749 4.89607 0.005652 -0.010832 -0.015297
5.32166 4.92018 3.66087 0.020416 0.022475 0.000109
3.11711 3.56410 6.99168 0.075581 -0.004025 -0.002715
2.58293 6.08933 6.06576 0.122418 0.200073 -0.117082
3.26703 2.40239 5.84193 -0.001980 -0.016543 0.023160
5.83831 3.49032 4.28002 -0.017801 0.000654 0.004186
2.43953 5.02857 7.32029 -0.029791 -0.011854 0.043898
5.61570 6.53947 3.57159 -0.060861 -0.003399 -0.047206
3.44583 1.10360 6.53810 0.019393 -0.031332 0.019164
2.06014 2.39511 4.97534 -0.050931 -0.001931 -0.057833
6.42088 2.68335 3.18041 0.021204 -0.034230 -0.011594
6.82187 3.76896 5.36268 0.043832 -0.017528 0.035989
0.97840 4.86584 7.48510 -0.096290 -0.033583 0.050705
3.11507 5.53946 8.54310 0.016040 0.000316 0.022287
4.35864 7.20128 3.11563 0.049273 0.011446 0.011652
6.72632 6.81613 2.61785 0.003102 0.017624 -0.033814
6.00406 7.07712 4.91423 -0.044763 -0.016961 0.031206
3.40654 6.59247 5.94992 -0.074495 -0.070369 0.043185
-----------------------------------------------------------------------------------
total drift: 0.003389 0.010810 -0.000720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4022791545 eV
energy without entropy= -90.4222746614 energy(sigma->0) = -90.40894432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.214
4 1.245 2.946 0.010 4.202
5 0.671 0.960 0.310 1.941
6 0.670 0.961 0.312 1.943
7 0.676 0.966 0.302 1.944
8 0.687 0.980 0.203 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.705
User time (sec): 158.925
System time (sec): 0.780
Elapsed time (sec): 159.858
Maximum memory used (kb): 896028.
Average memory used (kb): N/A
Minor page faults: 153163
Major page faults: 0
Voluntary context switches: 3074