iterations/neb0_image08_iter168_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 04:19:36
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 0.471 0.228 0.493- 5 1.64 6 1.64
2 0.587 0.458 0.411- 8 1.64 6 1.65
3 0.315 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.599 0.450- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.330 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.317 0.894 0.465- 18 0.76
16 0.468 0.667 0.325- 8 1.49
17 0.607 0.683 0.528- 8 1.49
18 0.273 0.833 0.453- 15 0.76
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)
0.470941130 0.228480580 0.492764060
0.587426250 0.458469470 0.410721520
0.314850570 0.347931070 0.680430280
0.376631950 0.569427000 0.539206930
0.330329990 0.220638040 0.576695690
0.611940870 0.300570630 0.449988250
0.300757350 0.512105550 0.673024560
0.512107160 0.599283780 0.449840320
0.330127370 0.096664810 0.658696830
0.218239300 0.222485490 0.478298950
0.662935830 0.230743190 0.329343640
0.708079530 0.291216260 0.564002750
0.157182910 0.548754620 0.660878330
0.363632200 0.568111420 0.795758030
0.317337510 0.893528060 0.464940410
0.467749310 0.667229690 0.325459960
0.606754650 0.683409490 0.528389100
0.273062380 0.833468720 0.452618180
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)
0.47094113 0.22848058 0.49276406
0.58742625 0.45846947 0.41072152
0.31485057 0.34793107 0.68043028
0.37663195 0.56942700 0.53920693
0.33032999 0.22063804 0.57669569
0.61194087 0.30057063 0.44998825
0.30075735 0.51210555 0.67302456
0.51210716 0.59928378 0.44984032
0.33012737 0.09666481 0.65869683
0.21823930 0.22248549 0.47829895
0.66293583 0.23074319 0.32934364
0.70807953 0.29121626 0.56400275
0.15718291 0.54875462 0.66087833
0.36363220 0.56811142 0.79575803
0.31733751 0.89352806 0.46494041
0.46774931 0.66722969 0.32545996
0.60675465 0.68340949 0.52838910
0.27306238 0.83346872 0.45261818
position of ions in cartesian coordinates (Angst):
4.70941130 2.28480580 4.92764060
5.87426250 4.58469470 4.10721520
3.14850570 3.47931070 6.80430280
3.76631950 5.69427000 5.39206930
3.30329990 2.20638040 5.76695690
6.11940870 3.00570630 4.49988250
3.00757350 5.12105550 6.73024560
5.12107160 5.99283780 4.49840320
3.30127370 0.96664810 6.58696830
2.18239300 2.22485490 4.78298950
6.62935830 2.30743190 3.29343640
7.08079530 2.91216260 5.64002750
1.57182910 5.48754620 6.60878330
3.63632200 5.68111420 7.95758030
3.17337510 8.93528060 4.64940410
4.67749310 6.67229690 3.25459960
6.06754650 6.83409490 5.28389100
2.73062380 8.33468720 4.52618180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4055 (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) : 0.3736176E+03 (-0.1427726E+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 = 1069.72088340
-Hartree energ DENC = -2861.74360610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03466500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00798211
eigenvalues EBANDS = -267.12712513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.61761727 eV
energy without entropy = 373.60963516 energy(sigma->0) = 373.61495657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3699692E+03 (-0.3578724E+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 = 1069.72088340
-Hartree energ DENC = -2861.74360610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03466500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150825
eigenvalues EBANDS = -637.08982546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64844308 eV
energy without entropy = 3.64693483 energy(sigma->0) = 3.64794033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003465E+03 (-0.1000395E+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 = 1069.72088340
-Hartree energ DENC = -2861.74360610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03466500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01503587
eigenvalues EBANDS = -737.44989041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69809425 eV
energy without entropy = -96.71313012 energy(sigma->0) = -96.70310620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4518204E+01 (-0.4505434E+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 = 1069.72088340
-Hartree energ DENC = -2861.74360610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03466500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837078
eigenvalues EBANDS = -741.97142941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21629834 eV
energy without entropy = -101.23466912 energy(sigma->0) = -101.22242193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8899344E-01 (-0.8893765E-01)
number of electron 50.0000134 magnetization
augmentation part 2.7015249 magnetization
Broyden mixing:
rms(total) = 0.22660E+01 rms(broyden)= 0.22651E+01
rms(prec ) = 0.27694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -2861.74360610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03466500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801638
eigenvalues EBANDS = -742.06006846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30529178 eV
energy without entropy = -101.32330816 energy(sigma->0) = -101.31129724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8660795E+01 (-0.3100839E+01)
number of electron 50.0000113 magnetization
augmentation part 2.1325962 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11852E+01
rms(prec ) = 0.13178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -2963.69368272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86769177
PAW double counting = 3151.11016123 -3089.50043765
entropy T*S EENTRO = 0.02180639
eigenvalues EBANDS = -636.80607084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64449722 eV
energy without entropy = -92.66630361 energy(sigma->0) = -92.65176602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8593080E+00 (-0.1728399E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0464984 magnetization
Broyden mixing:
rms(total) = 0.47885E+00 rms(broyden)= 0.47879E+00
rms(prec ) = 0.58242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1177 1.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -2990.04788848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04169326
PAW double counting = 4856.07236531 -4794.58699182
entropy T*S EENTRO = 0.01833470
eigenvalues EBANDS = -611.63873683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78518927 eV
energy without entropy = -91.80352397 energy(sigma->0) = -91.79130083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3737245E+00 (-0.5440239E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0656697 magnetization
Broyden mixing:
rms(total) = 0.16215E+00 rms(broyden)= 0.16214E+00
rms(prec ) = 0.22090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1929 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3005.58544799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33930740
PAW double counting = 5619.02923530 -5557.55432317
entropy T*S EENTRO = 0.01575337
eigenvalues EBANDS = -597.01202426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41146475 eV
energy without entropy = -91.42721812 energy(sigma->0) = -91.41671587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8092852E-01 (-0.1296308E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0676037 magnetization
Broyden mixing:
rms(total) = 0.42040E-01 rms(broyden)= 0.42019E-01
rms(prec ) = 0.84426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.4324 1.0959 1.0959 1.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3021.28252998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34159309
PAW double counting = 5916.95315071 -5855.53194418
entropy T*S EENTRO = 0.01570651
eigenvalues EBANDS = -582.18254697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33053623 eV
energy without entropy = -91.34624274 energy(sigma->0) = -91.33577173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8234415E-02 (-0.4292533E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0574144 magnetization
Broyden mixing:
rms(total) = 0.29509E-01 rms(broyden)= 0.29498E-01
rms(prec ) = 0.52147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.4981 2.4981 0.9568 1.1660 1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3030.99285185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72515235
PAW double counting = 5929.37542772 -5867.96864600
entropy T*S EENTRO = 0.01632313
eigenvalues EBANDS = -572.83374175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32230181 eV
energy without entropy = -91.33862494 energy(sigma->0) = -91.32774286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4753901E-02 (-0.1229225E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0643612 magnetization
Broyden mixing:
rms(total) = 0.14226E-01 rms(broyden)= 0.14218E-01
rms(prec ) = 0.29243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.7922 1.9261 1.9261 0.9562 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3032.31131612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63663470
PAW double counting = 5848.56786816 -5787.11450970
entropy T*S EENTRO = 0.01625426
eigenvalues EBANDS = -571.47802162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32705572 eV
energy without entropy = -91.34330998 energy(sigma->0) = -91.33247380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2883845E-02 (-0.2624087E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0641265 magnetization
Broyden mixing:
rms(total) = 0.96583E-02 rms(broyden)= 0.96576E-02
rms(prec ) = 0.18265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
3.5596 2.4657 2.1329 1.1540 1.1540 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3035.21624262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73982524
PAW double counting = 5869.60515837 -5808.15109311
entropy T*S EENTRO = 0.01625853
eigenvalues EBANDS = -568.67988057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32993956 eV
energy without entropy = -91.34619809 energy(sigma->0) = -91.33535907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3401292E-02 (-0.1412466E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0623169 magnetization
Broyden mixing:
rms(total) = 0.46748E-02 rms(broyden)= 0.46724E-02
rms(prec ) = 0.91942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
3.8457 2.3004 2.3004 1.4543 0.9454 1.1471 1.1930 1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3036.83228386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75467736
PAW double counting = 5867.25205834 -5805.79683423
entropy T*S EENTRO = 0.01632468
eigenvalues EBANDS = -567.08331773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33334085 eV
energy without entropy = -91.34966553 energy(sigma->0) = -91.33878241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.3807234E-02 (-0.1166034E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0632075 magnetization
Broyden mixing:
rms(total) = 0.50889E-02 rms(broyden)= 0.50864E-02
rms(prec ) = 0.73649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
5.2280 2.6097 2.3133 1.4904 1.1081 1.1081 0.9175 0.9978 0.9978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.26842956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74745183
PAW double counting = 5869.67223591 -5808.21699803
entropy T*S EENTRO = 0.01635341
eigenvalues EBANDS = -566.64379625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33714809 eV
energy without entropy = -91.35350150 energy(sigma->0) = -91.34259922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6694081E-03 (-0.2979793E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0620493 magnetization
Broyden mixing:
rms(total) = 0.36090E-02 rms(broyden)= 0.36079E-02
rms(prec ) = 0.52229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
5.7141 2.7223 2.1935 1.8735 1.1353 1.1353 0.9412 0.9412 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.54330159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75824623
PAW double counting = 5874.03148081 -5812.57916881
entropy T*S EENTRO = 0.01636157
eigenvalues EBANDS = -566.37747030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33781749 eV
energy without entropy = -91.35417907 energy(sigma->0) = -91.34327135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.8610331E-03 (-0.2380553E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0620924 magnetization
Broyden mixing:
rms(total) = 0.14389E-02 rms(broyden)= 0.14365E-02
rms(prec ) = 0.26001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
6.7638 3.1208 2.5252 1.9409 1.1688 1.1688 1.2210 0.9766 0.9589 0.9333
0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.51871859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75244088
PAW double counting = 5871.13221209 -5809.67873598
entropy T*S EENTRO = 0.01634364
eigenvalues EBANDS = -566.39825517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33867853 eV
energy without entropy = -91.35502217 energy(sigma->0) = -91.34412641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9493216E-03 (-0.1190965E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0624543 magnetization
Broyden mixing:
rms(total) = 0.15193E-02 rms(broyden)= 0.15188E-02
rms(prec ) = 0.20177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9869
6.9525 3.4728 2.5573 2.1185 1.7355 1.1466 1.1466 0.9227 0.9578 0.9578
0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.48282178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74889538
PAW double counting = 5870.30999931 -5808.85564014
entropy T*S EENTRO = 0.01632538
eigenvalues EBANDS = -566.43242061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33962785 eV
energy without entropy = -91.35595323 energy(sigma->0) = -91.34506964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2786827E-03 (-0.2835034E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0625407 magnetization
Broyden mixing:
rms(total) = 0.97151E-03 rms(broyden)= 0.97135E-03
rms(prec ) = 0.12357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0808
7.3651 4.2769 2.7103 2.4979 1.7510 0.9695 0.9695 1.1792 1.1792 1.1862
1.0928 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.44145843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74657701
PAW double counting = 5868.85288107 -5807.39812656
entropy T*S EENTRO = 0.01632983
eigenvalues EBANDS = -566.47214405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33990653 eV
energy without entropy = -91.35623636 energy(sigma->0) = -91.34534981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1286536E-03 (-0.4043815E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0622674 magnetization
Broyden mixing:
rms(total) = 0.69802E-03 rms(broyden)= 0.69709E-03
rms(prec ) = 0.89419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
7.5228 4.4206 2.5829 2.5829 1.8089 0.9826 0.9826 1.1691 1.1691 1.2907
0.9910 0.9910 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.44853177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74724039
PAW double counting = 5869.65620740 -5808.20201372
entropy T*S EENTRO = 0.01633897
eigenvalues EBANDS = -566.46531105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34003519 eV
energy without entropy = -91.35637416 energy(sigma->0) = -91.34548151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1279725E-04 (-0.3346680E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0623085 magnetization
Broyden mixing:
rms(total) = 0.39263E-03 rms(broyden)= 0.39260E-03
rms(prec ) = 0.49699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
7.7613 4.5558 2.7183 2.5471 1.8897 1.0318 1.0318 1.3668 1.1657 1.1657
0.9217 0.9398 0.9398 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.44765759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74729334
PAW double counting = 5869.75411744 -5808.29981958
entropy T*S EENTRO = 0.01633508
eigenvalues EBANDS = -566.46635126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34004798 eV
energy without entropy = -91.35638306 energy(sigma->0) = -91.34549301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1586720E-04 (-0.4169471E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0623026 magnetization
Broyden mixing:
rms(total) = 0.11508E-03 rms(broyden)= 0.11457E-03
rms(prec ) = 0.15947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9847
7.8976 4.6618 2.7616 2.5009 1.9312 1.8545 1.0216 1.0216 1.1007 1.1007
1.1246 1.1246 0.9504 0.9504 0.8767 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.45173819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74767019
PAW double counting = 5869.95705873 -5808.50285555
entropy T*S EENTRO = 0.01633419
eigenvalues EBANDS = -566.46256781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34006385 eV
energy without entropy = -91.35639804 energy(sigma->0) = -91.34550858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8381797E-05 (-0.1381523E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0623026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.72088340
-Hartree energ DENC = -3037.45203557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74765171
PAW double counting = 5869.90719462 -5808.45300914
entropy T*S EENTRO = 0.01633330
eigenvalues EBANDS = -566.46224175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34007223 eV
energy without entropy = -91.35640553 energy(sigma->0) = -91.34551667
--------------------------------------------------------------------------------------------------------
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 -79.7171 2 -79.7165 3 -79.6781 4 -79.7352 5 -93.1385
6 -93.1628 7 -93.1580 8 -93.1886 9 -39.6863 10 -39.6321
11 -39.6722 12 -39.6534 13 -39.6893 14 -39.7153 15 -40.4101
16 -39.7091 17 -39.6922 18 -40.4152
E-fermi : -5.7260 XC(G=0): -2.6041 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3106 2.00000
2 -23.7861 2.00000
3 -23.7722 2.00000
4 -23.2311 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.686 -16.770 -0.031 -0.021 -0.000 0.039 0.026 0.000
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-0.031 0.039 -10.246 0.011 -0.038 12.656 -0.015 0.051
-0.021 0.026 0.011 -10.253 0.061 -0.015 12.665 -0.082
-0.000 0.000 -0.038 0.061 -10.360 0.051 -0.082 12.809
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0.026 -0.033 -0.015 12.665 -0.082 0.021 -15.565 0.110
0.000 -0.000 0.051 -0.082 12.809 -0.069 0.110 -15.758
total augmentation occupancy for first ion, spin component: 1
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0.109 0.101 2.255 -0.029 0.076 0.271 -0.017 0.052
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-0.000 -0.000 0.052 -0.084 0.428 0.015 -0.024 0.082
------------------------ 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 221.38935 1162.99197 -314.66248 -20.99439 -47.60739 -728.55300
Hartree 896.62256 1628.00518 512.81974 -25.17428 -34.98580 -474.42115
E(xc) -204.40107 -203.93194 -204.77887 0.10933 -0.01207 -0.61520
Local -1693.98666 -3350.03236 -788.83892 50.34622 82.22381 1179.59479
n-local 14.54102 14.22589 15.17294 -0.77738 0.00822 1.01753
augment 7.58397 7.03323 7.97767 -0.01883 0.02663 0.74769
Kinetic 747.26632 731.07842 761.48252 -3.57694 0.47659 22.04224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4514564 -3.0965465 -3.2943440 -0.0862686 0.1299827 -0.1870988
in kB -5.5298452 -4.9612166 -5.2781233 -0.1382175 0.2082554 -0.2997655
external PRESSURE = -5.2563950 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.177E+03 0.638E+02 0.292E+02 -.189E+03 -.722E+02 0.799E-01 0.126E+02 0.842E+01 0.489E-04 -.599E-04 0.181E-03
-.155E+03 -.514E+02 0.144E+03 0.164E+03 0.545E+02 -.159E+03 -.968E+01 -.306E+01 0.155E+02 0.196E-04 0.854E-04 -.151E-03
0.923E+02 0.649E+02 -.196E+03 -.924E+02 -.721E+02 0.217E+03 0.108E+00 0.721E+01 -.214E+02 -.398E-04 -.356E-04 0.266E-03
0.884E+02 -.146E+03 0.234E+02 -.999E+02 0.152E+03 -.327E+02 0.117E+02 -.562E+01 0.923E+01 0.104E-04 0.223E-03 0.764E-04
0.113E+03 0.142E+03 -.744E+01 -.116E+03 -.144E+03 0.711E+01 0.254E+01 0.227E+01 0.359E+00 -.379E-03 0.897E-04 0.473E-03
-.164E+03 0.874E+02 0.352E+02 0.167E+03 -.892E+02 -.353E+02 -.305E+01 0.179E+01 0.509E-01 0.279E-03 0.495E-03 -.188E-03
0.101E+03 -.975E+02 -.133E+03 -.103E+03 0.993E+02 0.135E+03 0.156E+01 -.180E+01 -.207E+01 0.172E-03 -.487E-04 -.741E-04
-.649E+02 -.158E+03 0.642E+02 0.661E+02 0.162E+03 -.649E+02 -.138E+01 -.329E+01 0.892E+00 -.136E-03 -.239E-03 0.796E-04
0.962E+01 0.424E+02 -.277E+02 -.961E+01 -.450E+02 0.295E+02 0.816E-02 0.267E+01 -.177E+01 -.237E-04 -.291E-04 0.344E-04
0.443E+02 0.148E+02 0.291E+02 -.467E+02 -.148E+02 -.311E+02 0.236E+01 -.326E-01 0.208E+01 -.975E-05 -.179E-05 0.436E-04
-.284E+02 0.269E+02 0.395E+02 0.295E+02 -.284E+02 -.421E+02 -.110E+01 0.152E+01 0.262E+01 0.118E-04 0.286E-05 -.424E-04
-.435E+02 0.119E+02 -.294E+02 0.455E+02 -.121E+02 0.317E+02 -.202E+01 0.210E+00 -.238E+01 0.331E-05 0.356E-04 0.201E-04
0.499E+02 -.188E+02 -.942E+01 -.530E+02 0.196E+02 0.918E+01 0.308E+01 -.783E+00 0.269E+00 0.303E-04 -.610E-05 0.515E-04
-.810E+01 -.243E+02 -.482E+02 0.943E+01 0.255E+02 0.509E+02 -.134E+01 -.119E+01 -.263E+01 0.191E-05 0.176E-04 0.574E-05
-.240E+01 -.178E+02 0.339E+01 0.520E+01 0.216E+02 -.261E+01 -.290E+01 -.394E+01 -.806E+00 0.191E-04 -.377E-04 0.269E-04
0.568E+01 -.303E+02 0.442E+02 -.660E+01 0.317E+02 -.469E+02 0.977E+00 -.148E+01 0.269E+01 0.171E-04 0.995E-05 0.596E-05
-.356E+02 -.364E+02 -.171E+02 0.376E+02 0.382E+02 0.187E+02 -.201E+01 -.178E+01 -.166E+01 -.704E-04 -.128E-04 -.431E-05
0.251E+02 0.498E+01 0.111E+02 -.279E+02 -.879E+01 -.119E+02 0.292E+01 0.396E+01 0.812E+00 0.827E-04 0.351E-04 0.416E-04
-----------------------------------------------------------------------------------------------
-.186E+01 -.927E+01 -.103E+02 -.462E-13 -.107E-13 -.444E-13 0.189E+01 0.928E+01 0.103E+02 0.373E-04 0.523E-03 0.845E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70941 2.28481 4.92764 0.014932 -0.041480 0.021170
5.87426 4.58469 4.10722 0.004663 0.000013 0.025274
3.14851 3.47931 6.80430 0.028795 0.038993 -0.049125
3.76632 5.69427 5.39207 0.171957 0.084862 -0.090014
3.30330 2.20638 5.76696 -0.064203 -0.000123 0.030380
6.11941 3.00571 4.49988 -0.015123 -0.004526 -0.023741
3.00757 5.12106 6.73025 0.008367 -0.046119 -0.019842
5.12107 5.99284 4.49840 -0.145555 -0.080882 0.133919
3.30127 0.96665 6.58697 0.010084 0.021463 -0.010581
2.18239 2.22485 4.78299 0.022831 -0.013783 0.023232
6.62936 2.30743 3.29344 0.017363 0.023655 -0.004826
7.08080 2.91216 5.64003 -0.050277 0.046916 -0.048261
1.57183 5.48755 6.60878 -0.001163 0.010731 0.026117
3.63632 5.68111 7.95758 -0.019239 -0.010845 -0.006894
3.17338 8.93528 4.64940 -0.113214 -0.117979 -0.029895
4.67749 6.67230 3.25460 0.055499 -0.056502 -0.015812
6.06755 6.83409 5.28389 -0.021637 -0.001930 0.010867
2.73062 8.33469 4.52618 0.095918 0.147535 0.028033
-----------------------------------------------------------------------------------
total drift: 0.027763 0.012976 -0.001263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3400722318 eV
energy without entropy= -91.3564055346 energy(sigma->0) = -91.34551667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.235 2.974 0.005 4.214
3 1.239 2.964 0.005 4.209
4 1.234 2.976 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.953 0.306 1.930
7 0.673 0.955 0.304 1.933
8 0.672 0.950 0.303 1.925
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 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.117
User time (sec): 155.241
System time (sec): 0.876
Elapsed time (sec): 156.321
Maximum memory used (kb): 886276.
Average memory used (kb): N/A
Minor page faults: 169112
Major page faults: 0
Voluntary context switches: 4833