iterations/neb0_image01_iter245_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 07:56:35
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.555 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.644- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.49
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.748- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.681 0.308- 8 1.49
16 0.648 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.676 0.614- 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)
0.462760100 0.258968900 0.479261300
0.555468160 0.477680660 0.349468130
0.322109870 0.370880510 0.681359030
0.270816940 0.634839970 0.624207860
0.327183350 0.249615190 0.570755350
0.596235270 0.338307390 0.425999590
0.253920200 0.511932690 0.733369290
0.540182930 0.641347340 0.359003910
0.331084250 0.120232690 0.644478720
0.208741870 0.259059690 0.480331370
0.663959240 0.250577700 0.326988820
0.683259570 0.370867090 0.542860320
0.106997720 0.493971980 0.748350500
0.322079440 0.545152650 0.861735530
0.405883330 0.680556470 0.307649450
0.648012350 0.706584920 0.279423800
0.552859450 0.686228260 0.501781460
0.358531870 0.675713650 0.614033460
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)
0.46276010 0.25896890 0.47926130
0.55546816 0.47768066 0.34946813
0.32210987 0.37088051 0.68135903
0.27081694 0.63483997 0.62420786
0.32718335 0.24961519 0.57075535
0.59623527 0.33830739 0.42599959
0.25392020 0.51193269 0.73336929
0.54018293 0.64134734 0.35900391
0.33108425 0.12023269 0.64447872
0.20874187 0.25905969 0.48033137
0.66395924 0.25057770 0.32698882
0.68325957 0.37086709 0.54286032
0.10699772 0.49397198 0.74835050
0.32207944 0.54515265 0.86173553
0.40588333 0.68055647 0.30764945
0.64801235 0.70658492 0.27942380
0.55285945 0.68622826 0.50178146
0.35853187 0.67571365 0.61403346
position of ions in cartesian coordinates (Angst):
4.62760100 2.58968900 4.79261300
5.55468160 4.77680660 3.49468130
3.22109870 3.70880510 6.81359030
2.70816940 6.34839970 6.24207860
3.27183350 2.49615190 5.70755350
5.96235270 3.38307390 4.25999590
2.53920200 5.11932690 7.33369290
5.40182930 6.41347340 3.59003910
3.31084250 1.20232690 6.44478720
2.08741870 2.59059690 4.80331370
6.63959240 2.50577700 3.26988820
6.83259570 3.70867090 5.42860320
1.06997720 4.93971980 7.48350500
3.22079440 5.45152650 8.61735530
4.05883330 6.80556470 3.07649450
6.48012350 7.06584920 2.79423800
5.52859450 6.86228260 5.01781460
3.58531870 6.75713650 6.14033460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4060 (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) : 0.3652076E+03 (-0.1429612E+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 = 832.45411533
-Hartree energ DENC = -2627.60357934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81439787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172266
eigenvalues EBANDS = -272.18390696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.20756757 eV
energy without entropy = 365.20584490 energy(sigma->0) = 365.20699334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3619724E+03 (-0.3488257E+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 = 832.45411533
-Hartree energ DENC = -2627.60357934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81439787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00280234
eigenvalues EBANDS = -634.15736259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23519161 eV
energy without entropy = 3.23238927 energy(sigma->0) = 3.23425749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9869114E+02 (-0.9834596E+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 = 832.45411533
-Hartree energ DENC = -2627.60357934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81439787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02067099
eigenvalues EBANDS = -732.86637175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45594891 eV
energy without entropy = -95.47661990 energy(sigma->0) = -95.46283924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4751642E+01 (-0.4739373E+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 = 832.45411533
-Hartree energ DENC = -2627.60357934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81439787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040651
eigenvalues EBANDS = -737.62774894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20759057 eV
energy without entropy = -100.23799708 energy(sigma->0) = -100.21772607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9407672E-01 (-0.9402988E-01)
number of electron 50.0000077 magnetization
augmentation part 2.6711239 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2627.60357934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81439787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02997798
eigenvalues EBANDS = -737.72139713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30166729 eV
energy without entropy = -100.33164527 energy(sigma->0) = -100.31165995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8611911E+01 (-0.3103675E+01)
number of electron 50.0000065 magnetization
augmentation part 2.1070558 magnetization
Broyden mixing:
rms(total) = 0.11655E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.12975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2730.54430615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57823173
PAW double counting = 3098.28440710 -3036.69359709
entropy T*S EENTRO = 0.02155587
eigenvalues EBANDS = -631.42531410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68975611 eV
energy without entropy = -91.71131198 energy(sigma->0) = -91.69694140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7982347E+00 (-0.1828114E+00)
number of electron 50.0000063 magnetization
augmentation part 2.0206501 magnetization
Broyden mixing:
rms(total) = 0.48381E+00 rms(broyden)= 0.48374E+00
rms(prec ) = 0.58920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1423 1.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2756.43041829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65027562
PAW double counting = 4709.60740615 -4648.12119206
entropy T*S EENTRO = 0.01954249
eigenvalues EBANDS = -606.70640187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89152145 eV
energy without entropy = -90.91106393 energy(sigma->0) = -90.89803561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761482E+00 (-0.5512374E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0439367 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16811E+00
rms(prec ) = 0.22773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2054 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2771.22675039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88277646
PAW double counting = 5417.21423688 -5355.72783427
entropy T*S EENTRO = 0.01821796
eigenvalues EBANDS = -592.76528639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51537322 eV
energy without entropy = -90.53359118 energy(sigma->0) = -90.52144588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8380910E-01 (-0.1343382E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0469919 magnetization
Broyden mixing:
rms(total) = 0.42343E-01 rms(broyden)= 0.42320E-01
rms(prec ) = 0.83604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3916 1.1058 1.1058 1.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2787.15311629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91686214
PAW double counting = 5726.00593946 -5664.57524443
entropy T*S EENTRO = 0.01752717
eigenvalues EBANDS = -577.73279870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43156412 eV
energy without entropy = -90.44909129 energy(sigma->0) = -90.43740651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4726105E-02 (-0.4643802E-02)
number of electron 50.0000063 magnetization
augmentation part 2.0359543 magnetization
Broyden mixing:
rms(total) = 0.31837E-01 rms(broyden)= 0.31824E-01
rms(prec ) = 0.53384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
2.2934 2.2934 0.9150 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2795.91438209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29037595
PAW double counting = 5762.66291971 -5701.24640692
entropy T*S EENTRO = 0.01716823
eigenvalues EBANDS = -569.32577943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42683801 eV
energy without entropy = -90.44400625 energy(sigma->0) = -90.43256076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3897562E-02 (-0.6886331E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0386590 magnetization
Broyden mixing:
rms(total) = 0.13050E-01 rms(broyden)= 0.13048E-01
rms(prec ) = 0.31278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.6732 1.9404 1.0202 1.2017 1.2352 1.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2796.64737964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22861128
PAW double counting = 5707.92454619 -5646.47425266
entropy T*S EENTRO = 0.01684381
eigenvalues EBANDS = -568.56837109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43073558 eV
energy without entropy = -90.44757939 energy(sigma->0) = -90.43635018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3599350E-02 (-0.7143245E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0433064 magnetization
Broyden mixing:
rms(total) = 0.13479E-01 rms(broyden)= 0.13468E-01
rms(prec ) = 0.23277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.6232 2.5810 0.9521 1.1190 1.1190 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2799.00259969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29851304
PAW double counting = 5706.99587214 -5645.53286820
entropy T*S EENTRO = 0.01644080
eigenvalues EBANDS = -566.29895954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43433493 eV
energy without entropy = -90.45077573 energy(sigma->0) = -90.43981519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2420630E-02 (-0.1735300E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0413731 magnetization
Broyden mixing:
rms(total) = 0.74346E-02 rms(broyden)= 0.74329E-02
rms(prec ) = 0.14472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
3.2553 2.5760 1.9667 0.9272 1.0862 1.0862 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2799.92009405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29277953
PAW double counting = 5691.30157305 -5629.83800953
entropy T*S EENTRO = 0.01644212
eigenvalues EBANDS = -565.37871320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43675556 eV
energy without entropy = -90.45319768 energy(sigma->0) = -90.44223626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3071942E-02 (-0.1360321E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0400530 magnetization
Broyden mixing:
rms(total) = 0.63099E-02 rms(broyden)= 0.63068E-02
rms(prec ) = 0.96062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
4.3837 2.4318 2.3997 1.1401 1.1401 1.0604 0.8927 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.29846361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32501580
PAW double counting = 5699.71018110 -5638.24692802
entropy T*S EENTRO = 0.01630486
eigenvalues EBANDS = -564.03520415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43982750 eV
energy without entropy = -90.45613236 energy(sigma->0) = -90.44526245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1824655E-02 (-0.3466649E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0390117 magnetization
Broyden mixing:
rms(total) = 0.51462E-02 rms(broyden)= 0.51451E-02
rms(prec ) = 0.73821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7508
5.0244 2.5853 2.4334 1.0664 1.0664 1.3463 1.0723 1.0723 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.83785154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34078510
PAW double counting = 5704.63244209 -5643.17206583
entropy T*S EENTRO = 0.01620214
eigenvalues EBANDS = -563.51043063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44165215 eV
energy without entropy = -90.45785429 energy(sigma->0) = -90.44705287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1428259E-02 (-0.9387799E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0411636 magnetization
Broyden mixing:
rms(total) = 0.35305E-02 rms(broyden)= 0.35253E-02
rms(prec ) = 0.49411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
6.0786 2.9732 2.5566 1.8442 1.0147 1.0147 1.1195 1.1195 0.9812 0.9812
0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.74974690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32516844
PAW double counting = 5698.68975046 -5637.22473841
entropy T*S EENTRO = 0.01615474
eigenvalues EBANDS = -563.58893528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44308041 eV
energy without entropy = -90.45923516 energy(sigma->0) = -90.44846533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7553440E-03 (-0.1264899E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0412039 magnetization
Broyden mixing:
rms(total) = 0.31267E-02 rms(broyden)= 0.31265E-02
rms(prec ) = 0.39234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.5150 3.0957 2.4391 2.2320 1.0324 1.0324 1.1413 1.1413 0.9948 0.9948
1.0078 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.78689177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32295831
PAW double counting = 5699.57940657 -5638.11460054
entropy T*S EENTRO = 0.01617682
eigenvalues EBANDS = -563.55015168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44383576 eV
energy without entropy = -90.46001257 energy(sigma->0) = -90.44922803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2991990E-03 (-0.1091644E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0409532 magnetization
Broyden mixing:
rms(total) = 0.12086E-02 rms(broyden)= 0.12072E-02
rms(prec ) = 0.15815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
6.9724 3.5740 2.4467 2.4467 1.6836 1.0560 1.0560 1.1348 1.1348 0.9827
0.9827 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.75201986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32014625
PAW double counting = 5700.56758888 -5639.10236236
entropy T*S EENTRO = 0.01617867
eigenvalues EBANDS = -563.58293307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44413496 eV
energy without entropy = -90.46031363 energy(sigma->0) = -90.44952785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1542045E-03 (-0.4811846E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0403957 magnetization
Broyden mixing:
rms(total) = 0.83542E-03 rms(broyden)= 0.83446E-03
rms(prec ) = 0.10285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.1843 3.9604 2.6522 2.2105 1.8319 1.0393 1.0393 1.1206 1.1206 1.0852
1.0852 0.9780 0.8291 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.79566495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32343081
PAW double counting = 5703.14945232 -5641.68511437
entropy T*S EENTRO = 0.01617264
eigenvalues EBANDS = -563.54183214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44428916 eV
energy without entropy = -90.46046180 energy(sigma->0) = -90.44968004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3321751E-04 (-0.3657521E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0403561 magnetization
Broyden mixing:
rms(total) = 0.91786E-03 rms(broyden)= 0.91777E-03
rms(prec ) = 0.11286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
7.6316 4.1782 2.4873 2.3465 2.3465 1.0679 1.0679 1.4410 1.1275 1.1275
1.0924 1.0924 0.9242 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.79962031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32379787
PAW double counting = 5702.95594915 -5641.49179559
entropy T*S EENTRO = 0.01618263
eigenvalues EBANDS = -563.53810265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44432238 eV
energy without entropy = -90.46050500 energy(sigma->0) = -90.44971659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3792122E-04 (-0.7990636E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0403783 magnetization
Broyden mixing:
rms(total) = 0.51679E-03 rms(broyden)= 0.51667E-03
rms(prec ) = 0.65901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
7.6581 4.3696 2.8106 2.8106 2.1183 1.5023 1.0590 1.0590 1.0519 1.0519
1.0985 1.0985 0.9236 0.8224 0.8224 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.78429905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32327318
PAW double counting = 5701.61111202 -5640.14696712
entropy T*S EENTRO = 0.01618243
eigenvalues EBANDS = -563.55292829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44436030 eV
energy without entropy = -90.46054273 energy(sigma->0) = -90.44975444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6488944E-05 (-0.7258891E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0403783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.45411533
-Hartree energ DENC = -2801.77311078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32262354
PAW double counting = 5701.33389065 -5639.86953499
entropy T*S EENTRO = 0.01617510
eigenvalues EBANDS = -563.56367683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44436679 eV
energy without entropy = -90.46054189 energy(sigma->0) = -90.44975849
--------------------------------------------------------------------------------------------------------
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 -79.6883 2 -79.7341 3 -79.6291 4 -79.6206 5 -93.1012
6 -93.1393 7 -92.9738 8 -92.9022 9 -39.6225 10 -39.6066
11 -39.6711 12 -39.6443 13 -39.6194 14 -39.5828 15 -39.7995
16 -39.8316 17 -39.9522 18 -43.8840
E-fermi : -5.8062 XC(G=0): -2.6610 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1875 2.00000
2 -24.0126 2.00000
3 -23.6716 2.00000
4 -23.3308 2.00000
5 -14.1103 2.00000
6 -13.3795 2.00000
7 -12.6439 2.00000
8 -11.5987 2.00000
9 -10.5995 2.00000
10 -9.7070 2.00000
11 -9.4557 2.00000
12 -9.2510 2.00000
13 -9.0426 2.00000
14 -8.6069 2.00000
15 -8.4497 2.00000
16 -8.2167 2.00000
17 -7.9217 2.00000
18 -7.7418 2.00000
19 -7.1480 2.00000
20 -6.8642 2.00000
21 -6.7375 2.00000
22 -6.5654 2.00000
23 -6.3431 2.00098
24 -6.2159 2.01363
25 -5.9683 1.98544
26 -0.0282 0.00000
27 0.0295 0.00000
28 0.5367 0.00000
29 0.6652 0.00000
30 0.7142 0.00000
31 1.0815 0.00000
32 1.3701 0.00000
33 1.4957 0.00000
34 1.6287 0.00000
35 1.6397 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1881 2.00000
2 -24.0131 2.00000
3 -23.6721 2.00000
4 -23.3312 2.00000
5 -14.1106 2.00000
6 -13.3798 2.00000
7 -12.6444 2.00000
8 -11.5991 2.00000
9 -10.5991 2.00000
10 -9.7067 2.00000
11 -9.4584 2.00000
12 -9.2513 2.00000
13 -9.0424 2.00000
14 -8.6073 2.00000
15 -8.4498 2.00000
16 -8.2163 2.00000
17 -7.9228 2.00000
18 -7.7426 2.00000
19 -7.1502 2.00000
20 -6.8659 2.00000
21 -6.7381 2.00000
22 -6.5665 2.00000
23 -6.3461 2.00091
24 -6.2097 2.01511
25 -5.9741 1.99894
26 0.0146 0.00000
27 0.1081 0.00000
28 0.5792 0.00000
29 0.6733 0.00000
30 0.7759 0.00000
31 0.9340 0.00000
32 1.2234 0.00000
33 1.4251 0.00000
34 1.6347 0.00000
35 1.6824 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1880 2.00000
2 -24.0131 2.00000
3 -23.6721 2.00000
4 -23.3312 2.00000
5 -14.1102 2.00000
6 -13.3796 2.00000
7 -12.6453 2.00000
8 -11.5994 2.00000
9 -10.5974 2.00000
10 -9.7077 2.00000
11 -9.4564 2.00000
12 -9.2519 2.00000
13 -9.0425 2.00000
14 -8.6056 2.00000
15 -8.4533 2.00000
16 -8.2187 2.00000
17 -7.9259 2.00000
18 -7.7416 2.00000
19 -7.1472 2.00000
20 -6.8663 2.00000
21 -6.7419 2.00000
22 -6.5651 2.00000
23 -6.3400 2.00105
24 -6.2166 2.01346
25 -5.9632 1.97219
26 -0.0089 0.00000
27 0.0729 0.00000
28 0.5054 0.00000
29 0.6493 0.00000
30 0.9637 0.00000
31 0.9671 0.00000
32 1.0641 0.00000
33 1.4116 0.00000
34 1.5705 0.00000
35 1.6985 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1880 2.00000
2 -24.0131 2.00000
3 -23.6722 2.00000
4 -23.3311 2.00000
5 -14.1106 2.00000
6 -13.3794 2.00000
7 -12.6445 2.00000
8 -11.5996 2.00000
9 -10.5994 2.00000
10 -9.7076 2.00000
11 -9.4568 2.00000
12 -9.2530 2.00000
13 -9.0408 2.00000
14 -8.6058 2.00000
15 -8.4504 2.00000
16 -8.2181 2.00000
17 -7.9232 2.00000
18 -7.7421 2.00000
19 -7.1501 2.00000
20 -6.8622 2.00000
21 -6.7385 2.00000
22 -6.5647 2.00000
23 -6.3466 2.00089
24 -6.2174 2.01329
25 -5.9688 1.98670
26 0.0085 0.00000
27 0.1296 0.00000
28 0.4796 0.00000
29 0.6585 0.00000
30 0.7807 0.00000
31 1.0111 0.00000
32 1.1461 0.00000
33 1.4122 0.00000
34 1.5995 0.00000
35 1.6692 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1880 2.00000
2 -24.0131 2.00000
3 -23.6721 2.00000
4 -23.3312 2.00000
5 -14.1102 2.00000
6 -13.3795 2.00000
7 -12.6454 2.00000
8 -11.5993 2.00000
9 -10.5968 2.00000
10 -9.7070 2.00000
11 -9.4586 2.00000
12 -9.2518 2.00000
13 -9.0416 2.00000
14 -8.6055 2.00000
15 -8.4531 2.00000
16 -8.2180 2.00000
17 -7.9263 2.00000
18 -7.7417 2.00000
19 -7.1489 2.00000
20 -6.8670 2.00000
21 -6.7414 2.00000
22 -6.5653 2.00000
23 -6.3422 2.00100
24 -6.2098 2.01508
25 -5.9678 1.98419
26 0.0321 0.00000
27 0.1176 0.00000
28 0.5841 0.00000
29 0.7237 0.00000
30 0.8431 0.00000
31 1.0269 0.00000
32 1.1967 0.00000
33 1.2697 0.00000
34 1.4570 0.00000
35 1.5286 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1881 2.00000
2 -24.0130 2.00000
3 -23.6721 2.00000
4 -23.3311 2.00000
5 -14.1104 2.00000
6 -13.3792 2.00000
7 -12.6455 2.00000
8 -11.5995 2.00000
9 -10.5969 2.00000
10 -9.7079 2.00000
11 -9.4570 2.00000
12 -9.2537 2.00000
13 -9.0401 2.00000
14 -8.6040 2.00000
15 -8.4535 2.00000
16 -8.2197 2.00000
17 -7.9267 2.00000
18 -7.7414 2.00000
19 -7.1486 2.00000
20 -6.8632 2.00000
21 -6.7419 2.00000
22 -6.5636 2.00000
23 -6.3430 2.00098
24 -6.2175 2.01325
25 -5.9627 1.97106
26 0.0298 0.00000
27 0.1375 0.00000
28 0.5344 0.00000
29 0.6736 0.00000
30 0.8085 0.00000
31 1.0014 0.00000
32 1.1183 0.00000
33 1.2911 0.00000
34 1.4469 0.00000
35 1.7735 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1879 2.00000
2 -24.0131 2.00000
3 -23.6721 2.00000
4 -23.3312 2.00000
5 -14.1107 2.00000
6 -13.3795 2.00000
7 -12.6445 2.00000
8 -11.5993 2.00000
9 -10.5987 2.00000
10 -9.7069 2.00000
11 -9.4588 2.00000
12 -9.2529 2.00000
13 -9.0400 2.00000
14 -8.6056 2.00000
15 -8.4501 2.00000
16 -8.2173 2.00000
17 -7.9235 2.00000
18 -7.7426 2.00000
19 -7.1519 2.00000
20 -6.8629 2.00000
21 -6.7380 2.00000
22 -6.5651 2.00000
23 -6.3487 2.00085
24 -6.2105 2.01491
25 -5.9736 1.99782
26 0.0265 0.00000
27 0.2071 0.00000
28 0.6171 0.00000
29 0.6616 0.00000
30 0.7969 0.00000
31 0.9898 0.00000
32 1.1832 0.00000
33 1.2690 0.00000
34 1.3852 0.00000
35 1.5771 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1877 2.00000
2 -24.0126 2.00000
3 -23.6716 2.00000
4 -23.3308 2.00000
5 -14.1102 2.00000
6 -13.3791 2.00000
7 -12.6454 2.00000
8 -11.5989 2.00000
9 -10.5961 2.00000
10 -9.7069 2.00000
11 -9.4589 2.00000
12 -9.2532 2.00000
13 -9.0390 2.00000
14 -8.6035 2.00000
15 -8.4529 2.00000
16 -8.2184 2.00000
17 -7.9266 2.00000
18 -7.7410 2.00000
19 -7.1498 2.00000
20 -6.8634 2.00000
21 -6.7411 2.00000
22 -6.5635 2.00000
23 -6.3444 2.00095
24 -6.2101 2.01501
25 -5.9671 1.98233
26 0.0636 0.00000
27 0.1840 0.00000
28 0.5779 0.00000
29 0.6742 0.00000
30 0.9487 0.00000
31 1.0786 0.00000
32 1.1290 0.00000
33 1.2796 0.00000
34 1.4096 0.00000
35 1.5118 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
13.681 -16.764 -0.034 -0.019 0.001 0.043 0.024 -0.002
-16.764 20.570 0.043 0.024 -0.002 -0.054 -0.030 0.002
-0.034 0.043 -10.243 0.017 -0.040 12.652 -0.023 0.053
-0.019 0.024 0.017 -10.256 0.067 -0.023 12.670 -0.089
0.001 -0.002 -0.040 0.067 -10.343 0.053 -0.089 12.785
0.043 -0.054 12.652 -0.023 0.053 -15.546 0.031 -0.072
0.024 -0.030 -0.023 12.670 -0.089 0.031 -15.570 0.120
-0.002 0.002 0.053 -0.089 12.785 -0.072 0.120 -15.726
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.117 0.065 -0.006 0.047 0.026 -0.002
0.579 0.140 0.109 0.060 -0.004 0.021 0.012 -0.001
0.117 0.109 2.263 -0.034 0.081 0.274 -0.023 0.055
0.065 0.060 -0.034 2.303 -0.134 -0.023 0.295 -0.092
-0.006 -0.004 0.081 -0.134 2.466 0.055 -0.092 0.412
0.047 0.021 0.274 -0.023 0.055 0.037 -0.007 0.016
0.026 0.012 -0.023 0.295 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 0.077
------------------------ 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 -15.60075 851.93180 -3.87899 -34.83502 -83.25535 -598.24423
Hartree 713.75446 1308.29241 779.72948 -43.31167 -45.19508 -424.68780
E(xc) -204.03525 -203.52792 -204.30575 0.08400 -0.08222 -0.35419
Local -1271.90890 -2718.86342 -1369.19408 85.74367 123.76509 1008.07918
n-local 16.96274 16.50670 15.88172 0.38240 -0.56834 -0.25731
augment 6.85501 6.74034 8.14423 -0.54355 0.30003 0.59227
Kinetic 742.97034 728.18633 762.80307 -7.49860 4.90814 14.82290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4693002 -3.2007087 -3.2872568 0.0212310 -0.1277255 -0.0491866
in kB -5.5584342 -5.1281029 -5.2667684 0.0340158 -0.2046389 -0.0788057
external PRESSURE = -5.3177685 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.161E+03 0.558E+02 0.279E+02 -.175E+03 -.635E+02 -.516E+00 0.139E+02 0.767E+01 -.391E-03 -.947E-03 0.291E-03
-.513E+02 -.342E+02 0.143E+03 0.464E+02 0.288E+02 -.160E+03 0.493E+01 0.538E+01 0.173E+02 0.661E-03 0.343E-03 -.112E-02
0.137E+02 0.611E+02 -.139E+03 -.173E+01 -.643E+02 0.151E+03 -.120E+02 0.335E+01 -.121E+02 -.915E-04 -.359E-03 0.331E-03
0.101E+03 -.161E+03 0.311E+02 -.134E+03 0.168E+03 -.483E+02 0.332E+02 -.749E+01 0.172E+02 -.169E-02 0.102E-02 -.121E-03
0.105E+03 0.136E+03 0.151E+01 -.108E+03 -.138E+03 -.177E+01 0.274E+01 0.227E+01 0.284E+00 -.459E-03 -.526E-03 0.286E-03
-.155E+03 0.667E+02 0.156E+02 0.159E+03 -.676E+02 -.150E+02 -.374E+01 0.820E+00 -.613E+00 0.538E-03 -.138E-03 -.673E-04
0.855E+02 -.327E+02 -.141E+03 -.870E+02 0.342E+02 0.143E+03 0.151E+01 -.167E+01 -.249E+01 -.293E-03 0.137E-02 -.642E-03
-.208E+02 -.144E+03 0.393E+02 0.204E+02 0.147E+03 -.394E+02 0.387E+00 -.309E+01 0.718E-01 0.987E-04 0.417E-03 -.258E-03
0.751E+01 0.446E+02 -.225E+02 -.744E+01 -.473E+02 0.240E+02 -.835E-01 0.275E+01 -.158E+01 -.669E-04 -.140E-03 0.736E-04
0.441E+02 0.133E+02 0.273E+02 -.466E+02 -.131E+02 -.292E+02 0.248E+01 -.198E+00 0.191E+01 -.960E-04 -.550E-04 0.571E-04
-.318E+02 0.306E+02 0.308E+02 0.333E+02 -.324E+02 -.329E+02 -.146E+01 0.189E+01 0.214E+01 0.107E-03 -.132E-03 -.133E-03
-.417E+02 -.751E+00 -.305E+02 0.435E+02 0.141E+01 0.330E+02 -.182E+01 -.670E+00 -.245E+01 0.156E-03 0.318E-05 0.149E-03
0.484E+02 0.992E+00 -.178E+02 -.515E+02 -.135E+01 0.181E+02 0.315E+01 0.372E+00 -.322E+00 -.720E-04 0.675E-04 -.529E-05
-.983E+01 -.136E+02 -.458E+02 0.112E+02 0.142E+02 0.485E+02 -.143E+01 -.694E+00 -.271E+01 0.702E-05 0.987E-04 0.832E-04
0.286E+02 -.238E+02 0.238E+02 -.314E+02 0.246E+02 -.249E+02 0.285E+01 -.814E+00 0.108E+01 -.395E-04 0.747E-04 -.736E-04
-.288E+02 -.266E+02 0.235E+02 0.310E+02 0.280E+02 -.252E+02 -.227E+01 -.137E+01 0.167E+01 0.491E-04 0.779E-04 -.948E-04
-.167E+02 -.286E+02 -.247E+02 0.170E+02 0.295E+02 0.275E+02 -.336E+00 -.908E+00 -.280E+01 0.249E-04 0.124E-03 0.993E-04
-.710E+02 -.586E+02 0.455E+01 0.782E+02 0.622E+02 -.559E+01 -.730E+01 -.362E+01 0.103E+01 -.109E-02 -.323E-03 0.152E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.102E+02 -.253E+02 -.853E-13 0.639E-13 -.409E-13 0.202E+02 0.102E+02 0.253E+02 -.265E-02 0.972E-03 -.989E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62760 2.58969 4.79261 0.101258 0.035053 -0.060057
5.55468 4.77681 3.49468 0.011278 0.017881 0.000604
3.22110 3.70881 6.81359 -0.023588 0.069573 0.020286
2.70817 6.34840 6.24208 0.047971 0.015859 -0.019301
3.27183 2.49615 5.70755 -0.060507 -0.000131 0.021588
5.96235 3.38307 4.26000 -0.053368 -0.049687 0.052295
2.53920 5.11933 7.33369 0.025530 -0.093729 0.014324
5.40183 6.41347 3.59004 -0.035438 -0.017556 -0.005292
3.31084 1.20233 6.44479 -0.007013 0.042595 -0.037194
2.08742 2.59060 4.80331 0.037848 -0.023063 0.033073
6.63959 2.50578 3.26989 -0.021708 0.014607 0.040093
6.83260 3.70867 5.42860 -0.006505 -0.011909 -0.029900
1.06998 4.93972 7.48351 0.042114 0.013557 -0.008819
3.22079 5.45153 8.61736 -0.027385 -0.017706 -0.016636
4.05883 6.80556 3.07649 0.038972 0.012772 -0.005403
6.48012 7.06585 2.79424 -0.012708 0.005997 0.000606
5.52859 6.86228 5.01781 -0.017937 0.001613 0.001592
3.58532 6.75714 6.14033 -0.038814 -0.015726 -0.001859
-----------------------------------------------------------------------------------
total drift: 0.009702 -0.009042 -0.000134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4443667877 eV
energy without entropy= -90.4605418888 energy(sigma->0) = -90.44975849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.943 0.010 4.199
5 0.670 0.955 0.308 1.934
6 0.670 0.955 0.308 1.933
7 0.674 0.959 0.298 1.931
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
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 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.788
User time (sec): 158.924
System time (sec): 0.864
Elapsed time (sec): 160.029
Maximum memory used (kb): 889140.
Average memory used (kb): N/A
Minor page faults: 170453
Major page faults: 0
Voluntary context switches: 4929