./iterations/neb0_image07_iter98_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 01:02:58
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 0.470 0.222 0.491- 6 1.65 5 1.65
2 0.558 0.465 0.403- 8 1.63 6 1.64
3 0.326 0.353 0.679- 5 1.65 7 1.65
4 0.370 0.585 0.547- 7 1.65 8 1.65
5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.677- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.49 2 1.63 4 1.65
9 0.327 0.100 0.662- 5 1.49
10 0.216 0.230 0.483- 5 1.49
11 0.659 0.255 0.323- 6 1.48
12 0.695 0.320 0.560- 6 1.49
13 0.152 0.541 0.668- 7 1.49
14 0.355 0.570 0.803- 7 1.49
15 0.351 0.823 0.427- 18 0.75
16 0.484 0.682 0.323- 8 1.49
17 0.605 0.684 0.535- 8 1.49
18 0.308 0.781 0.473- 15 0.75
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)
0.470427570 0.221706240 0.490536280
0.558088880 0.464904100 0.403383130
0.326387960 0.352832120 0.679366380
0.369967120 0.584976240 0.546601010
0.330913940 0.222918730 0.578113500
0.600158350 0.312361710 0.445397260
0.298196300 0.515200100 0.677206990
0.503576220 0.610777370 0.452730240
0.327117590 0.100461740 0.662211240
0.215774540 0.230342150 0.483269650
0.659280630 0.254610910 0.322587060
0.694757020 0.320330010 0.560131280
0.151787780 0.541292080 0.667619860
0.355073800 0.569671680 0.803442970
0.351324740 0.822998310 0.427389860
0.484061770 0.682142020 0.323376200
0.604698260 0.684000450 0.534567920
0.308493640 0.780992000 0.473127110
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)
0.47042757 0.22170624 0.49053628
0.55808888 0.46490410 0.40338313
0.32638796 0.35283212 0.67936638
0.36996712 0.58497624 0.54660101
0.33091394 0.22291873 0.57811350
0.60015835 0.31236171 0.44539726
0.29819630 0.51520010 0.67720699
0.50357622 0.61077737 0.45273024
0.32711759 0.10046174 0.66221124
0.21577454 0.23034215 0.48326965
0.65928063 0.25461091 0.32258706
0.69475702 0.32033001 0.56013128
0.15178778 0.54129208 0.66761986
0.35507380 0.56967168 0.80344297
0.35132474 0.82299831 0.42738986
0.48406177 0.68214202 0.32337620
0.60469826 0.68400045 0.53456792
0.30849364 0.78099200 0.47312711
position of ions in cartesian coordinates (Angst):
4.70427570 2.21706240 4.90536280
5.58088880 4.64904100 4.03383130
3.26387960 3.52832120 6.79366380
3.69967120 5.84976240 5.46601010
3.30913940 2.22918730 5.78113500
6.00158350 3.12361710 4.45397260
2.98196300 5.15200100 6.77206990
5.03576220 6.10777370 4.52730240
3.27117590 1.00461740 6.62211240
2.15774540 2.30342150 4.83269650
6.59280630 2.54610910 3.22587060
6.94757020 3.20330010 5.60131280
1.51787780 5.41292080 6.67619860
3.55073800 5.69671680 8.03442970
3.51324740 8.22998310 4.27389860
4.84061770 6.82142020 3.23376200
6.04698260 6.84000450 5.34567920
3.08493640 7.80992000 4.73127110
--------------------------------------------------------------------------------------------------------
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 4059 (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) : 0.3767321E+03 (-0.1427724E+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 = 1107.31601617
-Hartree energ DENC = -2898.11010224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30925063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00275629
eigenvalues EBANDS = -265.50516526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.73206101 eV
energy without entropy = 376.73481730 energy(sigma->0) = 376.73297977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3733679E+03 (-0.3614214E+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 = 1107.31601617
-Hartree energ DENC = -2898.11010224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30925063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00615979
eigenvalues EBANDS = -638.88198585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36415650 eV
energy without entropy = 3.35799671 energy(sigma->0) = 3.36210324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9974440E+02 (-0.9941337E+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 = 1107.31601617
-Hartree energ DENC = -2898.11010224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30925063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01472385
eigenvalues EBANDS = -738.63494850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38024210 eV
energy without entropy = -96.39496594 energy(sigma->0) = -96.38515005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4523059E+01 (-0.4512361E+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 = 1107.31601617
-Hartree energ DENC = -2898.11010224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30925063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01908954
eigenvalues EBANDS = -743.16237369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.90330160 eV
energy without entropy = -100.92239113 energy(sigma->0) = -100.90966477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9057786E-01 (-0.9054056E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6982443 magnetization
Broyden mixing:
rms(total) = 0.22662E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -2898.11010224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30925063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01874689
eigenvalues EBANDS = -743.25260891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99387946 eV
energy without entropy = -101.01262635 energy(sigma->0) = -101.00012842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8609257E+01 (-0.3072616E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1309532 magnetization
Broyden mixing:
rms(total) = 0.11865E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.13187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -2999.91564800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08241363
PAW double counting = 3152.96836970 -3091.35353575
entropy T*S EENTRO = 0.01874341
eigenvalues EBANDS = -638.13613238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.38462203 eV
energy without entropy = -92.40336544 energy(sigma->0) = -92.39086983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8620241E+00 (-0.1666941E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0439910 magnetization
Broyden mixing:
rms(total) = 0.48074E+00 rms(broyden)= 0.48067E+00
rms(prec ) = 0.58545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1145 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3026.52894190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23860952
PAW double counting = 4864.55280929 -4803.06297593
entropy T*S EENTRO = 0.01608166
eigenvalues EBANDS = -612.68934789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52259788 eV
energy without entropy = -91.53867954 energy(sigma->0) = -91.52795843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3805940E+00 (-0.5606025E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0635221 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.1858 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3042.32729694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52976538
PAW double counting = 5628.65226881 -5567.17198519
entropy T*S EENTRO = 0.01441101
eigenvalues EBANDS = -597.79033435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14200392 eV
energy without entropy = -91.15641493 energy(sigma->0) = -91.14680759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8383236E-01 (-0.1317773E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0653403 magnetization
Broyden mixing:
rms(total) = 0.42537E-01 rms(broyden)= 0.42516E-01
rms(prec ) = 0.86350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
2.4642 1.0948 1.0948 1.7065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3058.26267016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52588712
PAW double counting = 5927.18581888 -5865.75972393
entropy T*S EENTRO = 0.01420913
eigenvalues EBANDS = -582.71285996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05817156 eV
energy without entropy = -91.07238069 energy(sigma->0) = -91.06290794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9330739E-02 (-0.4709526E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0548126 magnetization
Broyden mixing:
rms(total) = 0.30702E-01 rms(broyden)= 0.30690E-01
rms(prec ) = 0.53402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6242
2.4545 2.4545 0.9327 1.1398 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3068.54560236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93082862
PAW double counting = 5943.04519990 -5881.63356523
entropy T*S EENTRO = 0.01427457
eigenvalues EBANDS = -572.81114369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04884082 eV
energy without entropy = -91.06311539 energy(sigma->0) = -91.05359901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4493568E-02 (-0.1170106E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0613803 magnetization
Broyden mixing:
rms(total) = 0.13336E-01 rms(broyden)= 0.13329E-01
rms(prec ) = 0.29422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
2.7962 2.1679 1.7190 0.9338 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3069.66030158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83472093
PAW double counting = 5858.88909352 -5797.43183863
entropy T*S EENTRO = 0.01416655
eigenvalues EBANDS = -571.65034254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05333439 eV
energy without entropy = -91.06750094 energy(sigma->0) = -91.05805657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3302749E-02 (-0.3752834E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0638393 magnetization
Broyden mixing:
rms(total) = 0.14849E-01 rms(broyden)= 0.14847E-01
rms(prec ) = 0.22771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
3.4562 2.6662 1.8135 1.0202 1.0202 1.1344 1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3072.42198352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91288024
PAW double counting = 5869.94198662 -5808.47624156
entropy T*S EENTRO = 0.01413163
eigenvalues EBANDS = -568.97857790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05663714 eV
energy without entropy = -91.07076876 energy(sigma->0) = -91.06134768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3661571E-02 (-0.2722709E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0593963 magnetization
Broyden mixing:
rms(total) = 0.55898E-02 rms(broyden)= 0.55826E-02
rms(prec ) = 0.10013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
4.2611 2.5454 2.2279 1.1279 1.1279 1.0117 1.0117 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.13998484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93991930
PAW double counting = 5875.67011321 -5814.20983204
entropy T*S EENTRO = 0.01415375
eigenvalues EBANDS = -567.28583545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06029871 eV
energy without entropy = -91.07445245 energy(sigma->0) = -91.06501662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2555802E-02 (-0.6514334E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0586208 magnetization
Broyden mixing:
rms(total) = 0.59972E-02 rms(broyden)= 0.59962E-02
rms(prec ) = 0.83607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
5.3022 2.6195 2.4506 1.5170 1.0903 1.0903 0.9152 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.97187682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96392030
PAW double counting = 5887.19426065 -5825.73566715
entropy T*S EENTRO = 0.01415046
eigenvalues EBANDS = -566.47880931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06285451 eV
energy without entropy = -91.07700498 energy(sigma->0) = -91.06757133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2560526E-02 (-0.3118524E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0591353 magnetization
Broyden mixing:
rms(total) = 0.34346E-02 rms(broyden)= 0.34342E-02
rms(prec ) = 0.47672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
6.3123 2.7802 2.4665 2.0423 0.9515 0.9515 1.0990 1.0990 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3075.14323335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95969280
PAW double counting = 5883.64083429 -5822.18302437
entropy T*S EENTRO = 0.01415381
eigenvalues EBANDS = -566.30500557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06541504 eV
energy without entropy = -91.07956884 energy(sigma->0) = -91.07013297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1076648E-02 (-0.4144727E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0609410 magnetization
Broyden mixing:
rms(total) = 0.30152E-02 rms(broyden)= 0.30129E-02
rms(prec ) = 0.38942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0408
6.6979 3.2896 2.6089 1.9720 1.4875 1.1338 1.1338 1.1453 1.1453 0.9176
0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.91485755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94089970
PAW double counting = 5875.55972859 -5814.09850402
entropy T*S EENTRO = 0.01414489
eigenvalues EBANDS = -566.51907067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06649168 eV
energy without entropy = -91.08063657 energy(sigma->0) = -91.07120665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5309083E-03 (-0.1298478E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0602261 magnetization
Broyden mixing:
rms(total) = 0.10332E-02 rms(broyden)= 0.10319E-02
rms(prec ) = 0.13447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.1332 3.5373 2.6243 2.1829 1.7615 1.1028 1.1028 1.1096 1.1096 0.9092
0.9092 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.98955230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94510210
PAW double counting = 5879.33773515 -5817.87777983
entropy T*S EENTRO = 0.01414181
eigenvalues EBANDS = -566.44783689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06702259 eV
energy without entropy = -91.08116441 energy(sigma->0) = -91.07173653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1483314E-03 (-0.2375221E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0601288 magnetization
Broyden mixing:
rms(total) = 0.70171E-03 rms(broyden)= 0.70156E-03
rms(prec ) = 0.92203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0558
7.4367 4.0066 2.4827 2.4827 1.9057 1.1213 1.1213 1.1543 1.1543 1.0079
1.0079 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.95779471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94378924
PAW double counting = 5879.56633492 -5818.10616437
entropy T*S EENTRO = 0.01414420
eigenvalues EBANDS = -566.47864757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06717092 eV
energy without entropy = -91.08131512 energy(sigma->0) = -91.07188566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8757240E-04 (-0.1765456E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0600032 magnetization
Broyden mixing:
rms(total) = 0.29282E-03 rms(broyden)= 0.29212E-03
rms(prec ) = 0.42220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
7.6500 4.3163 2.6349 2.6349 1.6541 1.6541 1.1190 1.1190 1.1522 1.1522
0.8988 0.8988 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.94781396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94371211
PAW double counting = 5879.79988651 -5818.33992501
entropy T*S EENTRO = 0.01415052
eigenvalues EBANDS = -566.48843602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06725850 eV
energy without entropy = -91.08140901 energy(sigma->0) = -91.07197534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3337442E-04 (-0.4961488E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0600643 magnetization
Broyden mixing:
rms(total) = 0.32526E-03 rms(broyden)= 0.32519E-03
rms(prec ) = 0.41730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0185
7.7856 4.6008 2.6229 2.6229 1.8089 1.8089 1.0788 1.0788 1.1365 1.1365
0.9961 0.9961 0.9349 0.9349 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.92983027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94265828
PAW double counting = 5879.61219075 -5818.15206105
entropy T*S EENTRO = 0.01414864
eigenvalues EBANDS = -566.50556559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06729187 eV
energy without entropy = -91.08144051 energy(sigma->0) = -91.07200808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1081522E-04 (-0.1649449E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0601109 magnetization
Broyden mixing:
rms(total) = 0.17508E-03 rms(broyden)= 0.17499E-03
rms(prec ) = 0.22036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0355
7.8916 4.8219 2.8457 2.5803 1.9755 1.9755 1.1268 1.1268 1.1217 1.1217
1.1200 1.1200 0.9298 0.9298 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.93296388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94283521
PAW double counting = 5879.78007430 -5818.31993642
entropy T*S EENTRO = 0.01414621
eigenvalues EBANDS = -566.50262546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06730269 eV
energy without entropy = -91.08144889 energy(sigma->0) = -91.07201809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.8702629E-05 (-0.1961949E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0601109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.31601617
-Hartree energ DENC = -3074.94282034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94342791
PAW double counting = 5879.97611366 -5818.51613982
entropy T*S EENTRO = 0.01414590
eigenvalues EBANDS = -566.49320605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06731139 eV
energy without entropy = -91.08145728 energy(sigma->0) = -91.07202669
--------------------------------------------------------------------------------------------------------
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 -79.6827 2 -79.6292 3 -79.7300 4 -79.7725 5 -93.1584
6 -93.0739 7 -93.2089 8 -93.1676 9 -39.7099 10 -39.6587
11 -39.6617 12 -39.6270 13 -39.7260 14 -39.7093 15 -40.3991
16 -39.6473 17 -39.6531 18 -40.4832
E-fermi : -5.7133 XC(G=0): -2.5808 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3280 2.00000
2 -23.8081 2.00000
3 -23.7717 2.00000
4 -23.2328 2.00000
5 -14.2869 2.00000
6 -13.0841 2.00000
7 -13.0057 2.00000
8 -11.0559 2.00000
9 -10.4385 2.00000
10 -9.8703 2.00000
11 -9.5886 2.00000
12 -9.2712 2.00000
13 -9.1388 2.00000
14 -8.9141 2.00000
15 -8.5870 2.00000
16 -8.4811 2.00000
17 -8.0304 2.00000
18 -7.6408 2.00000
19 -7.6002 2.00000
20 -7.1495 2.00000
21 -6.9458 2.00000
22 -6.7395 2.00000
23 -6.1995 2.00313
24 -6.1855 2.00421
25 -5.8780 1.99165
26 0.1621 0.00000
27 0.3295 0.00000
28 0.4395 0.00000
29 0.6050 0.00000
30 0.8097 0.00000
31 1.3181 0.00000
32 1.4429 0.00000
33 1.4790 0.00000
34 1.5829 0.00000
35 1.7298 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8086 2.00000
3 -23.7721 2.00000
4 -23.2333 2.00000
5 -14.2871 2.00000
6 -13.0846 2.00000
7 -13.0059 2.00000
8 -11.0565 2.00000
9 -10.4376 2.00000
10 -9.8705 2.00000
11 -9.5898 2.00000
12 -9.2717 2.00000
13 -9.1400 2.00000
14 -8.9142 2.00000
15 -8.5871 2.00000
16 -8.4820 2.00000
17 -8.0308 2.00000
18 -7.6415 2.00000
19 -7.6013 2.00000
20 -7.1504 2.00000
21 -6.9467 2.00000
22 -6.7409 2.00000
23 -6.1995 2.00313
24 -6.1832 2.00442
25 -5.8840 2.00495
26 0.2696 0.00000
27 0.3782 0.00000
28 0.4655 0.00000
29 0.6582 0.00000
30 0.7889 0.00000
31 0.9557 0.00000
32 1.3726 0.00000
33 1.5480 0.00000
34 1.5833 0.00000
35 1.7333 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8086 2.00000
3 -23.7722 2.00000
4 -23.2333 2.00000
5 -14.2862 2.00000
6 -13.0870 2.00000
7 -13.0061 2.00000
8 -11.0541 2.00000
9 -10.4158 2.00000
10 -9.8919 2.00000
11 -9.6031 2.00000
12 -9.2962 2.00000
13 -9.1388 2.00000
14 -8.9104 2.00000
15 -8.5346 2.00000
16 -8.4785 2.00000
17 -8.0550 2.00000
18 -7.6291 2.00000
19 -7.6008 2.00000
20 -7.1539 2.00000
21 -6.9410 2.00000
22 -6.7558 2.00000
23 -6.2109 2.00245
24 -6.1846 2.00430
25 -5.8726 1.97818
26 0.2350 0.00000
27 0.4215 0.00000
28 0.4831 0.00000
29 0.6123 0.00000
30 0.8957 0.00000
31 1.1805 0.00000
32 1.2787 0.00000
33 1.5074 0.00000
34 1.5774 0.00000
35 1.6942 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8086 2.00000
3 -23.7721 2.00000
4 -23.2333 2.00000
5 -14.2871 2.00000
6 -13.0844 2.00000
7 -13.0059 2.00000
8 -11.0564 2.00000
9 -10.4385 2.00000
10 -9.8708 2.00000
11 -9.5890 2.00000
12 -9.2718 2.00000
13 -9.1397 2.00000
14 -8.9145 2.00000
15 -8.5876 2.00000
16 -8.4805 2.00000
17 -8.0316 2.00000
18 -7.6414 2.00000
19 -7.6012 2.00000
20 -7.1508 2.00000
21 -6.9446 2.00000
22 -6.7406 2.00000
23 -6.2002 2.00309
24 -6.1874 2.00405
25 -5.8800 1.99627
26 0.2470 0.00000
27 0.3955 0.00000
28 0.5353 0.00000
29 0.5869 0.00000
30 0.7721 0.00000
31 0.8716 0.00000
32 1.3495 0.00000
33 1.5480 0.00000
34 1.6598 0.00000
35 1.7869 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8086 2.00000
3 -23.7720 2.00000
4 -23.2333 2.00000
5 -14.2862 2.00000
6 -13.0872 2.00000
7 -13.0060 2.00000
8 -11.0539 2.00000
9 -10.4145 2.00000
10 -9.8916 2.00000
11 -9.6040 2.00000
12 -9.2961 2.00000
13 -9.1396 2.00000
14 -8.9100 2.00000
15 -8.5340 2.00000
16 -8.4791 2.00000
17 -8.0549 2.00000
18 -7.6292 2.00000
19 -7.6009 2.00000
20 -7.1539 2.00000
21 -6.9414 2.00000
22 -6.7559 2.00000
23 -6.2105 2.00246
24 -6.1811 2.00462
25 -5.8779 1.99132
26 0.3063 0.00000
27 0.5271 0.00000
28 0.5559 0.00000
29 0.6534 0.00000
30 0.8980 0.00000
31 0.9473 0.00000
32 1.2838 0.00000
33 1.4290 0.00000
34 1.4604 0.00000
35 1.6153 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.8087 2.00000
3 -23.7721 2.00000
4 -23.2332 2.00000
5 -14.2862 2.00000
6 -13.0870 2.00000
7 -13.0059 2.00000
8 -11.0542 2.00000
9 -10.4154 2.00000
10 -9.8921 2.00000
11 -9.6030 2.00000
12 -9.2963 2.00000
13 -9.1394 2.00000
14 -8.9105 2.00000
15 -8.5346 2.00000
16 -8.4774 2.00000
17 -8.0556 2.00000
18 -7.6291 2.00000
19 -7.6007 2.00000
20 -7.1540 2.00000
21 -6.9393 2.00000
22 -6.7558 2.00000
23 -6.2109 2.00244
24 -6.1854 2.00422
25 -5.8737 1.98104
26 0.3185 0.00000
27 0.4047 0.00000
28 0.5632 0.00000
29 0.6618 0.00000
30 0.9386 0.00000
31 0.9800 0.00000
32 1.2291 0.00000
33 1.3812 0.00000
34 1.5841 0.00000
35 1.6696 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.8084 2.00000
3 -23.7722 2.00000
4 -23.2334 2.00000
5 -14.2871 2.00000
6 -13.0845 2.00000
7 -13.0059 2.00000
8 -11.0565 2.00000
9 -10.4373 2.00000
10 -9.8706 2.00000
11 -9.5897 2.00000
12 -9.2717 2.00000
13 -9.1406 2.00000
14 -8.9142 2.00000
15 -8.5871 2.00000
16 -8.4807 2.00000
17 -8.0314 2.00000
18 -7.6415 2.00000
19 -7.6015 2.00000
20 -7.1509 2.00000
21 -6.9451 2.00000
22 -6.7407 2.00000
23 -6.1992 2.00315
24 -6.1842 2.00433
25 -5.8851 2.00721
26 0.2509 0.00000
27 0.4146 0.00000
28 0.5586 0.00000
29 0.7046 0.00000
30 0.8506 0.00000
31 1.0129 0.00000
32 1.2276 0.00000
33 1.3667 0.00000
34 1.5470 0.00000
35 1.6266 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3279 2.00000
2 -23.8082 2.00000
3 -23.7718 2.00000
4 -23.2329 2.00000
5 -14.2861 2.00000
6 -13.0869 2.00000
7 -13.0058 2.00000
8 -11.0535 2.00000
9 -10.4140 2.00000
10 -9.8913 2.00000
11 -9.6036 2.00000
12 -9.2958 2.00000
13 -9.1399 2.00000
14 -8.9098 2.00000
15 -8.5336 2.00000
16 -8.4775 2.00000
17 -8.0550 2.00000
18 -7.6286 2.00000
19 -7.6003 2.00000
20 -7.1536 2.00000
21 -6.9395 2.00000
22 -6.7553 2.00000
23 -6.2100 2.00249
24 -6.1816 2.00457
25 -5.8783 1.99233
26 0.3251 0.00000
27 0.4915 0.00000
28 0.5818 0.00000
29 0.6987 0.00000
30 0.9954 0.00000
31 1.1454 0.00000
32 1.2264 0.00000
33 1.2970 0.00000
34 1.5189 0.00000
35 1.5684 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
13.679 -16.760 -0.043 -0.020 0.005 0.054 0.025 -0.006
-16.760 20.566 0.055 0.025 -0.006 -0.069 -0.032 0.007
-0.043 0.055 -10.251 0.013 -0.039 12.663 -0.017 0.052
-0.020 0.025 0.013 -10.250 0.062 -0.017 12.662 -0.083
0.005 -0.006 -0.039 0.062 -10.343 0.052 -0.083 12.786
0.054 -0.069 12.663 -0.017 0.052 -15.562 0.023 -0.070
0.025 -0.032 -0.017 12.662 -0.083 0.023 -15.561 0.111
-0.006 0.007 0.052 -0.083 12.786 -0.070 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.151 0.069 -0.015 0.061 0.028 -0.006
0.570 0.139 0.141 0.065 -0.015 0.028 0.013 -0.003
0.151 0.141 2.266 -0.029 0.077 0.282 -0.018 0.053
0.069 0.065 -0.029 2.288 -0.117 -0.018 0.286 -0.084
-0.015 -0.015 0.077 -0.117 2.454 0.053 -0.084 0.409
0.061 0.028 0.282 -0.018 0.053 0.039 -0.005 0.015
0.028 0.013 -0.018 0.286 -0.084 -0.005 0.041 -0.024
-0.006 -0.003 0.053 -0.084 0.409 0.015 -0.024 0.076
------------------------ 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 74.02705 1247.35268 -214.06585 -55.17673 -68.58798 -734.81807
Hartree 789.16745 1691.67354 594.09961 -49.20513 -46.70602 -477.09392
E(xc) -204.62021 -204.02030 -204.89043 -0.04141 -0.12832 -0.66508
Local -1441.82701 -3497.98209 -968.37384 106.24314 111.82688 1187.13158
n-local 13.85162 14.49723 16.03688 0.45032 0.23618 0.40337
augment 7.72636 6.93012 7.80553 -0.11227 0.07953 0.78839
Kinetic 751.34578 733.25249 757.87279 -3.83471 3.67283 24.80503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7958924 -0.7632759 -3.9822399 -1.6767813 0.3931029 0.5512997
in kB -4.4795154 -1.2229033 -6.3802544 -2.6865010 0.6298206 0.8832799
external PRESSURE = -4.0275577 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
-----------------------------------------------------------------------------------------------
-.375E+02 0.193E+03 0.647E+02 0.394E+02 -.211E+03 -.729E+02 -.188E+01 0.177E+02 0.817E+01 -.306E-04 -.315E-03 -.335E-04
-.122E+03 -.405E+02 0.166E+03 0.124E+03 0.417E+02 -.185E+03 -.237E+01 -.132E+01 0.191E+02 -.349E-04 0.113E-03 0.485E-04
0.715E+02 0.662E+02 -.195E+03 -.668E+02 -.726E+02 0.215E+03 -.471E+01 0.638E+01 -.202E+02 -.200E-03 0.171E-03 -.256E-03
0.915E+02 -.145E+03 0.446E+01 -.103E+03 0.153E+03 -.114E+02 0.115E+02 -.811E+01 0.690E+01 0.454E-04 0.220E-03 0.157E-03
0.118E+03 0.142E+03 -.104E+02 -.120E+03 -.144E+03 0.102E+02 0.271E+01 0.195E+01 0.106E+00 0.274E-03 -.406E-03 -.468E-03
-.168E+03 0.788E+02 0.384E+02 0.172E+03 -.789E+02 -.386E+02 -.343E+01 0.928E-01 0.188E+00 -.293E-03 -.246E-03 0.627E-04
0.107E+03 -.864E+02 -.135E+03 -.109E+03 0.878E+02 0.138E+03 0.184E+01 -.140E+01 -.270E+01 0.891E-04 0.664E-03 -.291E-03
-.737E+02 -.158E+03 0.568E+02 0.772E+02 0.160E+03 -.583E+02 -.342E+01 -.176E+01 0.153E+01 -.390E-03 0.686E-06 0.247E-03
0.111E+02 0.421E+02 -.278E+02 -.112E+02 -.447E+02 0.296E+02 0.781E-01 0.264E+01 -.182E+01 -.768E-05 -.654E-04 -.194E-04
0.457E+02 0.143E+02 0.276E+02 -.481E+02 -.142E+02 -.296E+02 0.241E+01 -.150E+00 0.200E+01 0.488E-05 -.237E-04 -.366E-05
-.311E+02 0.237E+02 0.404E+02 0.324E+02 -.251E+02 -.430E+02 -.128E+01 0.122E+01 0.272E+01 0.969E-05 -.446E-04 -.311E-04
-.458E+02 0.719E+01 -.296E+02 0.478E+02 -.709E+01 0.320E+02 -.200E+01 -.181E+00 -.243E+01 0.162E-04 -.101E-04 0.256E-04
0.512E+02 -.151E+02 -.105E+02 -.543E+02 0.156E+02 0.103E+02 0.312E+01 -.554E+00 0.193E+00 0.521E-05 0.182E-04 0.273E-04
-.610E+01 -.231E+02 -.491E+02 0.733E+01 0.243E+02 0.518E+02 -.121E+01 -.115E+01 -.272E+01 -.306E-05 0.535E-04 0.939E-05
-.305E+00 -.301E+02 0.233E+02 0.287E+01 0.332E+02 -.263E+02 -.280E+01 -.282E+01 0.307E+01 0.274E-04 0.163E-04 0.309E-04
-.183E+01 -.308E+02 0.446E+02 0.121E+01 0.322E+02 -.472E+02 0.329E+00 -.149E+01 0.281E+01 0.544E-07 0.421E-04 -.844E-05
-.391E+02 -.335E+02 -.184E+02 0.412E+02 0.350E+02 0.202E+02 -.213E+01 -.156E+01 -.170E+01 -.423E-04 0.216E-04 0.479E-05
0.295E+02 -.162E+02 -.239E+01 -.325E+02 0.138E+02 0.536E+01 0.292E+01 0.283E+01 -.306E+01 0.387E-04 -.569E-05 0.438E-04
-----------------------------------------------------------------------------------------------
0.361E+00 -.124E+02 -.122E+02 -.568E-13 -.355E-13 -.195E-13 -.358E+00 0.124E+02 0.122E+02 -.491E-03 0.204E-03 -.455E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70428 2.21706 4.90536 -0.038227 0.046283 -0.002820
5.58089 4.64904 4.03383 0.139992 -0.182449 0.027590
3.26388 3.52832 6.79366 -0.024280 0.053640 -0.030457
3.69967 5.84976 5.46601 0.028455 -0.035147 -0.071107
3.30914 2.22919 5.78114 0.041938 -0.035022 -0.073390
6.00158 3.12362 4.45397 0.032671 -0.030622 -0.002635
2.98196 5.15200 6.77207 0.040207 -0.010048 -0.003042
5.03576 6.10777 4.52730 0.133515 -0.035345 -0.014461
3.27118 1.00462 6.62211 0.003127 0.016480 -0.031418
2.15775 2.30342 4.83270 0.043914 -0.031966 0.034468
6.59281 2.54611 3.22587 0.046778 -0.206856 0.041400
6.94757 3.20330 5.60131 0.066386 -0.085302 0.002312
1.51788 5.41292 6.67620 0.053052 -0.007863 -0.044156
3.55074 5.69672 8.03443 0.019049 0.026413 -0.045593
3.51325 8.22998 4.27390 -0.238772 0.241905 0.042826
4.84062 6.82142 3.23376 -0.288769 -0.014282 0.221701
6.04698 6.84000 5.34568 -0.026294 -0.069663 0.040628
3.08494 7.80992 4.73127 -0.032741 0.359843 -0.091844
-----------------------------------------------------------------------------------
total drift: 0.002524 -0.003165 0.002005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0673113885 eV
energy without entropy= -91.0814572839 energy(sigma->0) = -91.07202669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.971 0.005 4.212
2 1.237 2.981 0.005 4.223
3 1.238 2.967 0.005 4.210
4 1.234 2.977 0.005 4.215
5 0.673 0.953 0.302 1.928
6 0.673 0.960 0.309 1.942
7 0.672 0.952 0.303 1.928
8 0.672 0.953 0.305 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 158.377
User time (sec): 157.601
System time (sec): 0.776
Elapsed time (sec): 158.554
Maximum memory used (kb): 886432.
Average memory used (kb): N/A
Minor page faults: 148277
Major page faults: 0
Voluntary context switches: 2612