./iterations/neb0_image03_iter235_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:27:52
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 0.456 0.267 0.490- 6 1.64 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.699- 5 1.64 7 1.64
4 0.312 0.618 0.632- 18 0.96 7 1.66
5 0.323 0.239 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.504 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.564 0.657 0.362- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.341 0.107 0.649- 5 1.49
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.269 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.107 0.508 0.739- 7 1.49
14 0.317 0.537 0.869- 7 1.48
15 0.436 0.724 0.328- 8 1.48
16 0.665 0.685 0.255- 8 1.49
17 0.617 0.708 0.491- 8 1.49
18 0.261 0.635 0.552- 4 0.96
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)
0.456042070 0.267037080 0.489694950
0.534179110 0.494697300 0.368423550
0.304049220 0.352157330 0.698581290
0.311973480 0.618195270 0.631584660
0.323495110 0.238957860 0.582102800
0.583352820 0.350730770 0.429893280
0.256007500 0.504448010 0.738038130
0.564003410 0.657204650 0.361576840
0.340834950 0.107258040 0.648841410
0.206778630 0.239734950 0.489737820
0.642879340 0.269381620 0.320219100
0.683155260 0.375637880 0.538109620
0.107409340 0.508152770 0.739165740
0.316974510 0.536944290 0.869088620
0.435851860 0.724085860 0.328098070
0.664943240 0.684760500 0.255073670
0.616992080 0.707936110 0.491245820
0.261164260 0.635197780 0.551582290
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)
0.45604207 0.26703708 0.48969495
0.53417911 0.49469730 0.36842355
0.30404922 0.35215733 0.69858129
0.31197348 0.61819527 0.63158466
0.32349511 0.23895786 0.58210280
0.58335282 0.35073077 0.42989328
0.25600750 0.50444801 0.73803813
0.56400341 0.65720465 0.36157684
0.34083495 0.10725804 0.64884141
0.20677863 0.23973495 0.48973782
0.64287934 0.26938162 0.32021910
0.68315526 0.37563788 0.53810962
0.10740934 0.50815277 0.73916574
0.31697451 0.53694429 0.86908862
0.43585186 0.72408586 0.32809807
0.66494324 0.68476050 0.25507367
0.61699208 0.70793611 0.49124582
0.26116426 0.63519778 0.55158229
position of ions in cartesian coordinates (Angst):
4.56042070 2.67037080 4.89694950
5.34179110 4.94697300 3.68423550
3.04049220 3.52157330 6.98581290
3.11973480 6.18195270 6.31584660
3.23495110 2.38957860 5.82102800
5.83352820 3.50730770 4.29893280
2.56007500 5.04448010 7.38038130
5.64003410 6.57204650 3.61576840
3.40834950 1.07258040 6.48841410
2.06778630 2.39734950 4.89737820
6.42879340 2.69381620 3.20219100
6.83155260 3.75637880 5.38109620
1.07409340 5.08152770 7.39165740
3.16974510 5.36944290 8.69088620
4.35851860 7.24085860 3.28098070
6.64943240 6.84760500 2.55073670
6.16992080 7.07936110 4.91245820
2.61164260 6.35197780 5.51582290
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636370E+03 (-0.1432741E+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 = 848.41961862
-Hartree energ DENC = -2642.51084222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80840706
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01070836
eigenvalues EBANDS = -274.81573154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.63697828 eV
energy without entropy = 363.62626992 energy(sigma->0) = 363.63340883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3638968E+03 (-0.3543239E+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 = 848.41961862
-Hartree energ DENC = -2642.51084222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80840706
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00201086
eigenvalues EBANDS = -638.70382995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.25981762 eV
energy without entropy = -0.26182848 energy(sigma->0) = -0.26048791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9583541E+02 (-0.9553131E+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 = 848.41961862
-Hartree energ DENC = -2642.51084222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80840706
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02207770
eigenvalues EBANDS = -734.55930752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09522836 eV
energy without entropy = -96.11730606 energy(sigma->0) = -96.10258759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4233355E+01 (-0.4223088E+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 = 848.41961862
-Hartree energ DENC = -2642.51084222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80840706
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575029
eigenvalues EBANDS = -738.79633552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32858377 eV
energy without entropy = -100.35433406 energy(sigma->0) = -100.33716720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8274691E-01 (-0.8271735E-01)
number of electron 50.0000000 magnetization
augmentation part 2.6759137 magnetization
Broyden mixing:
rms(total) = 0.22264E+01 rms(broyden)= 0.22254E+01
rms(prec ) = 0.27390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2642.51084222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80840706
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02548925
eigenvalues EBANDS = -738.87882140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41133068 eV
energy without entropy = -100.43681994 energy(sigma->0) = -100.41982710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8680322E+01 (-0.3122376E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1126320 magnetization
Broyden mixing:
rms(total) = 0.11716E+01 rms(broyden)= 0.11712E+01
rms(prec ) = 0.13066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2746.17521332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59305132
PAW double counting = 3108.50637117 -3046.92836049
entropy T*S EENTRO = 0.02426159
eigenvalues EBANDS = -631.80588876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73100869 eV
energy without entropy = -91.75527028 energy(sigma->0) = -91.73909588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8460359E+00 (-0.1804623E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0263974 magnetization
Broyden mixing:
rms(total) = 0.48434E+00 rms(broyden)= 0.48427E+00
rms(prec ) = 0.59263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1340 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2772.74404148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70356133
PAW double counting = 4737.65774059 -4676.19260346
entropy T*S EENTRO = 0.02371598
eigenvalues EBANDS = -606.38811553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88497276 eV
energy without entropy = -90.90868874 energy(sigma->0) = -90.89287808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3947987E+00 (-0.5627378E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0483521 magnetization
Broyden mixing:
rms(total) = 0.16873E+00 rms(broyden)= 0.16871E+00
rms(prec ) = 0.23192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1920 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2788.15849526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96474926
PAW double counting = 5457.04913677 -5395.59046059
entropy T*S EENTRO = 0.02345711
eigenvalues EBANDS = -591.83333117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49017407 eV
energy without entropy = -90.51363117 energy(sigma->0) = -90.49799310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9211602E-01 (-0.1326350E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0521621 magnetization
Broyden mixing:
rms(total) = 0.43777E-01 rms(broyden)= 0.43756E-01
rms(prec ) = 0.89131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.3901 1.1093 1.1093 1.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2804.29372692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99616183
PAW double counting = 5759.60410294 -5698.20006516
entropy T*S EENTRO = 0.02278247
eigenvalues EBANDS = -576.58208303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39805804 eV
energy without entropy = -90.42084051 energy(sigma->0) = -90.40565220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6934414E-02 (-0.5114628E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0413199 magnetization
Broyden mixing:
rms(total) = 0.34325E-01 rms(broyden)= 0.34310E-01
rms(prec ) = 0.58710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.1918 2.1918 0.9264 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2813.11674698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37260953
PAW double counting = 5798.45293696 -5737.06433722
entropy T*S EENTRO = 0.02181758
eigenvalues EBANDS = -568.11217332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39112363 eV
energy without entropy = -90.41294121 energy(sigma->0) = -90.39839615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4510334E-02 (-0.9970413E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0459035 magnetization
Broyden mixing:
rms(total) = 0.11883E-01 rms(broyden)= 0.11876E-01
rms(prec ) = 0.33449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.6531 2.1294 1.0599 1.0599 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2813.78153648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29433166
PAW double counting = 5738.37305004 -5676.94672913
entropy T*S EENTRO = 0.02202045
eigenvalues EBANDS = -567.41154031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39563396 eV
energy without entropy = -90.41765441 energy(sigma->0) = -90.40297411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3042636E-02 (-0.5412163E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0473500 magnetization
Broyden mixing:
rms(total) = 0.12726E-01 rms(broyden)= 0.12722E-01
rms(prec ) = 0.23979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
2.7276 2.7276 1.1897 1.1897 0.9725 1.0610 1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2816.78494781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39349895
PAW double counting = 5744.70807631 -5683.27410009
entropy T*S EENTRO = 0.02176142
eigenvalues EBANDS = -564.51773521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867660 eV
energy without entropy = -90.42043802 energy(sigma->0) = -90.40593040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3920238E-02 (-0.1960592E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0461547 magnetization
Broyden mixing:
rms(total) = 0.86679E-02 rms(broyden)= 0.86655E-02
rms(prec ) = 0.14979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
3.4061 2.2917 2.2917 0.9401 1.1017 1.1017 1.0495 1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2818.01165620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38822365
PAW double counting = 5727.38140978 -5665.94090822
entropy T*S EENTRO = 0.02127958
eigenvalues EBANDS = -563.29571526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40259684 eV
energy without entropy = -90.42387642 energy(sigma->0) = -90.40969003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3130271E-02 (-0.1168869E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0448275 magnetization
Broyden mixing:
rms(total) = 0.61602E-02 rms(broyden)= 0.61585E-02
rms(prec ) = 0.93884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
4.4186 2.4578 2.4578 1.1735 1.1735 1.0721 0.9054 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.35957281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43302901
PAW double counting = 5743.39033296 -5681.95037867
entropy T*S EENTRO = 0.02106035
eigenvalues EBANDS = -561.99496777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40572711 eV
energy without entropy = -90.42678746 energy(sigma->0) = -90.41274722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2067670E-02 (-0.3193013E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0446453 magnetization
Broyden mixing:
rms(total) = 0.34065E-02 rms(broyden)= 0.34058E-02
rms(prec ) = 0.55495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.6368 2.6973 2.2821 1.7343 1.0598 1.0598 1.1372 1.1372 0.9427 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.72378396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43496908
PAW double counting = 5739.65229991 -5678.21336009
entropy T*S EENTRO = 0.02105915
eigenvalues EBANDS = -561.63374868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40779478 eV
energy without entropy = -90.42885392 energy(sigma->0) = -90.41481449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1629397E-02 (-0.4812489E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0460250 magnetization
Broyden mixing:
rms(total) = 0.28613E-02 rms(broyden)= 0.28589E-02
rms(prec ) = 0.40547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.9718 2.8382 2.5151 1.6476 1.0765 1.0765 1.3644 1.1487 1.1487 0.9389
0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.62020272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41882864
PAW double counting = 5734.84985577 -5673.40869941
entropy T*S EENTRO = 0.02111771
eigenvalues EBANDS = -561.72509398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40942417 eV
energy without entropy = -90.43054188 energy(sigma->0) = -90.41646341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6884912E-03 (-0.1406766E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0454406 magnetization
Broyden mixing:
rms(total) = 0.11312E-02 rms(broyden)= 0.11301E-02
rms(prec ) = 0.16301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9097
6.2583 3.0832 2.2760 2.2760 1.7513 1.0797 1.0797 1.1442 1.1442 1.0072
0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.71198190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42224187
PAW double counting = 5738.48090656 -5677.04139217
entropy T*S EENTRO = 0.02102299
eigenvalues EBANDS = -561.63567983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41011266 eV
energy without entropy = -90.43113565 energy(sigma->0) = -90.41712033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3434556E-03 (-0.7195202E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0453923 magnetization
Broyden mixing:
rms(total) = 0.92376E-03 rms(broyden)= 0.92327E-03
rms(prec ) = 0.12210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
7.0803 3.8099 2.6051 2.1824 1.5068 1.0840 1.0840 1.1226 1.1226 0.9369
0.9369 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.66272178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41852610
PAW double counting = 5738.41085992 -5676.97099982
entropy T*S EENTRO = 0.02098290
eigenvalues EBANDS = -561.68187326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41045612 eV
energy without entropy = -90.43143902 energy(sigma->0) = -90.41745042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6279547E-04 (-0.4380141E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0454032 magnetization
Broyden mixing:
rms(total) = 0.54420E-03 rms(broyden)= 0.54419E-03
rms(prec ) = 0.75135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
7.2161 4.1074 2.5539 2.0953 1.6242 1.5150 1.5150 1.0929 1.0929 1.1353
1.1353 0.9996 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.66289009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41861861
PAW double counting = 5738.57546578 -5677.13570889
entropy T*S EENTRO = 0.02100141
eigenvalues EBANDS = -561.68177555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41051892 eV
energy without entropy = -90.43152033 energy(sigma->0) = -90.41751939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.8238210E-04 (-0.3151398E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0455613 magnetization
Broyden mixing:
rms(total) = 0.76909E-03 rms(broyden)= 0.76841E-03
rms(prec ) = 0.97913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
7.5543 4.3343 2.5990 2.5990 1.6527 1.4471 1.1136 1.1136 1.1431 1.1431
1.0611 1.0611 0.9186 0.8822 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.64651641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41781945
PAW double counting = 5737.90054494 -5676.46050927
entropy T*S EENTRO = 0.02103936
eigenvalues EBANDS = -561.69774918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41060130 eV
energy without entropy = -90.43164065 energy(sigma->0) = -90.41761442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1727912E-04 (-0.3108551E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0455368 magnetization
Broyden mixing:
rms(total) = 0.48536E-03 rms(broyden)= 0.48535E-03
rms(prec ) = 0.61763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.7498 4.6440 2.7446 2.5328 1.9404 1.5809 1.1049 1.1049 1.0629 1.0629
1.1366 1.1366 0.9191 0.9191 0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.64425377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41783854
PAW double counting = 5738.05338111 -5676.61342972
entropy T*S EENTRO = 0.02101455
eigenvalues EBANDS = -561.69993912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41061858 eV
energy without entropy = -90.43163313 energy(sigma->0) = -90.41762343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8485002E-05 (-0.6049869E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0455368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.41961862
-Hartree energ DENC = -2819.64703098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41807325
PAW double counting = 5738.24527578 -5676.80537003
entropy T*S EENTRO = 0.02099454
eigenvalues EBANDS = -561.69733943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41062706 eV
energy without entropy = -90.43162160 energy(sigma->0) = -90.41762524
--------------------------------------------------------------------------------------------------------
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 -79.6659 2 -79.5985 3 -79.6418 4 -79.6706 5 -93.0783
6 -93.0709 7 -92.9795 8 -92.6984 9 -39.6142 10 -39.6009
11 -39.5698 12 -39.5949 13 -39.6045 14 -39.6507 15 -39.7606
16 -39.6194 17 -39.6292 18 -44.1149
E-fermi : -5.7555 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2418 2.00000
2 -23.9767 2.00000
3 -23.6360 2.00000
4 -23.3130 2.00000
5 -14.0979 2.00000
6 -13.3623 2.00000
7 -12.5629 2.00000
8 -11.6087 2.00000
9 -10.4654 2.00000
10 -9.8255 2.00000
11 -9.4338 2.00000
12 -9.1332 2.00000
13 -9.0035 2.00000
14 -8.7306 2.00000
15 -8.2857 2.00000
16 -8.0745 2.00000
17 -7.8708 2.00000
18 -7.6393 2.00000
19 -7.2423 2.00000
20 -6.7819 2.00000
21 -6.7026 2.00000
22 -6.4367 2.00002
23 -6.4093 2.00004
24 -6.0932 2.03811
25 -5.9072 1.95728
26 -0.1094 0.00000
27 0.1757 0.00000
28 0.6075 0.00000
29 0.6722 0.00000
30 0.6905 0.00000
31 1.1065 0.00000
32 1.4939 0.00000
33 1.5555 0.00000
34 1.6568 0.00000
35 1.6782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2423 2.00000
2 -23.9773 2.00000
3 -23.6364 2.00000
4 -23.3135 2.00000
5 -14.0981 2.00000
6 -13.3627 2.00000
7 -12.5634 2.00000
8 -11.6093 2.00000
9 -10.4643 2.00000
10 -9.8265 2.00000
11 -9.4356 2.00000
12 -9.1326 2.00000
13 -9.0032 2.00000
14 -8.7315 2.00000
15 -8.2864 2.00000
16 -8.0747 2.00000
17 -7.8715 2.00000
18 -7.6394 2.00000
19 -7.2436 2.00000
20 -6.7834 2.00000
21 -6.7033 2.00000
22 -6.4394 2.00001
23 -6.4101 2.00004
24 -6.0878 2.04052
25 -5.9136 1.97500
26 0.0102 0.00000
27 0.2703 0.00000
28 0.5263 0.00000
29 0.6232 0.00000
30 0.7456 0.00000
31 0.9592 0.00000
32 1.2254 0.00000
33 1.4833 0.00000
34 1.6893 0.00000
35 1.7846 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2423 2.00000
2 -23.9773 2.00000
3 -23.6365 2.00000
4 -23.3134 2.00000
5 -14.0979 2.00000
6 -13.3626 2.00000
7 -12.5640 2.00000
8 -11.6091 2.00000
9 -10.4632 2.00000
10 -9.8272 2.00000
11 -9.4368 2.00000
12 -9.1333 2.00000
13 -9.0023 2.00000
14 -8.7283 2.00000
15 -8.2866 2.00000
16 -8.0794 2.00000
17 -7.8737 2.00000
18 -7.6412 2.00000
19 -7.2420 2.00000
20 -6.7822 2.00000
21 -6.7021 2.00000
22 -6.4366 2.00002
23 -6.4089 2.00004
24 -6.0951 2.03730
25 -5.9042 1.94812
26 -0.0846 0.00000
27 0.2660 0.00000
28 0.5352 0.00000
29 0.6401 0.00000
30 0.9043 0.00000
31 1.0297 0.00000
32 1.1183 0.00000
33 1.5670 0.00000
34 1.6292 0.00000
35 1.6672 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2424 2.00000
2 -23.9774 2.00000
3 -23.6364 2.00000
4 -23.3134 2.00000
5 -14.0982 2.00000
6 -13.3624 2.00000
7 -12.5636 2.00000
8 -11.6092 2.00000
9 -10.4655 2.00000
10 -9.8258 2.00000
11 -9.4346 2.00000
12 -9.1347 2.00000
13 -9.0026 2.00000
14 -8.7319 2.00000
15 -8.2841 2.00000
16 -8.0757 2.00000
17 -7.8712 2.00000
18 -7.6412 2.00000
19 -7.2444 2.00000
20 -6.7805 2.00000
21 -6.7031 2.00000
22 -6.4376 2.00002
23 -6.4103 2.00004
24 -6.0945 2.03754
25 -5.9078 1.95903
26 -0.0889 0.00000
27 0.2102 0.00000
28 0.5449 0.00000
29 0.6598 0.00000
30 0.8276 0.00000
31 1.0887 0.00000
32 1.2961 0.00000
33 1.4811 0.00000
34 1.5480 0.00000
35 1.7330 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2424 2.00000
2 -23.9773 2.00000
3 -23.6364 2.00000
4 -23.3134 2.00000
5 -14.0979 2.00000
6 -13.3626 2.00000
7 -12.5641 2.00000
8 -11.6093 2.00000
9 -10.4619 2.00000
10 -9.8278 2.00000
11 -9.4382 2.00000
12 -9.1322 2.00000
13 -9.0015 2.00000
14 -8.7290 2.00000
15 -8.2868 2.00000
16 -8.0791 2.00000
17 -7.8739 2.00000
18 -7.6405 2.00000
19 -7.2426 2.00000
20 -6.7829 2.00000
21 -6.7018 2.00000
22 -6.4378 2.00002
23 -6.4096 2.00004
24 -6.0889 2.04004
25 -5.9098 1.96473
26 0.0304 0.00000
27 0.3194 0.00000
28 0.5129 0.00000
29 0.6922 0.00000
30 0.8130 0.00000
31 1.0161 0.00000
32 1.1823 0.00000
33 1.3165 0.00000
34 1.4254 0.00000
35 1.6946 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2423 2.00000
2 -23.9772 2.00000
3 -23.6364 2.00000
4 -23.3134 2.00000
5 -14.0979 2.00000
6 -13.3623 2.00000
7 -12.5643 2.00000
8 -11.6090 2.00000
9 -10.4629 2.00000
10 -9.8271 2.00000
11 -9.4371 2.00000
12 -9.1344 2.00000
13 -9.0007 2.00000
14 -8.7293 2.00000
15 -8.2844 2.00000
16 -8.0801 2.00000
17 -7.8734 2.00000
18 -7.6424 2.00000
19 -7.2434 2.00000
20 -6.7803 2.00000
21 -6.7017 2.00000
22 -6.4368 2.00002
23 -6.4093 2.00004
24 -6.0956 2.03705
25 -5.9039 1.94720
26 -0.0865 0.00000
27 0.2665 0.00000
28 0.6441 0.00000
29 0.6646 0.00000
30 0.8428 0.00000
31 1.0274 0.00000
32 1.2784 0.00000
33 1.3703 0.00000
34 1.5445 0.00000
35 1.6588 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2423 2.00000
2 -23.9773 2.00000
3 -23.6364 2.00000
4 -23.3135 2.00000
5 -14.0982 2.00000
6 -13.3624 2.00000
7 -12.5636 2.00000
8 -11.6092 2.00000
9 -10.4641 2.00000
10 -9.8264 2.00000
11 -9.4358 2.00000
12 -9.1335 2.00000
13 -9.0019 2.00000
14 -8.7325 2.00000
15 -8.2844 2.00000
16 -8.0754 2.00000
17 -7.8713 2.00000
18 -7.6404 2.00000
19 -7.2449 2.00000
20 -6.7815 2.00000
21 -6.7028 2.00000
22 -6.4396 2.00001
23 -6.4108 2.00004
24 -6.0883 2.04031
25 -5.9135 1.97475
26 0.0034 0.00000
27 0.2688 0.00000
28 0.6084 0.00000
29 0.6566 0.00000
30 0.8003 0.00000
31 1.0526 0.00000
32 1.2228 0.00000
33 1.3519 0.00000
34 1.4872 0.00000
35 1.7202 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2419 2.00000
2 -23.9769 2.00000
3 -23.6360 2.00000
4 -23.3130 2.00000
5 -14.0978 2.00000
6 -13.3622 2.00000
7 -12.5641 2.00000
8 -11.6088 2.00000
9 -10.4613 2.00000
10 -9.8274 2.00000
11 -9.4382 2.00000
12 -9.1329 2.00000
13 -8.9998 2.00000
14 -8.7295 2.00000
15 -8.2842 2.00000
16 -8.0793 2.00000
17 -7.8733 2.00000
18 -7.6413 2.00000
19 -7.2434 2.00000
20 -6.7806 2.00000
21 -6.7007 2.00000
22 -6.4376 2.00002
23 -6.4097 2.00004
24 -6.0887 2.04010
25 -5.9090 1.96248
26 0.0200 0.00000
27 0.3003 0.00000
28 0.5519 0.00000
29 0.7443 0.00000
30 0.9089 0.00000
31 1.0936 0.00000
32 1.1943 0.00000
33 1.3333 0.00000
34 1.3877 0.00000
35 1.6824 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 -16.761 -0.028 -0.016 0.002 0.035 0.020 -0.002
-16.761 20.566 0.035 0.020 -0.002 -0.045 -0.026 0.003
-0.028 0.035 -10.242 0.026 -0.049 12.650 -0.035 0.065
-0.016 0.020 0.026 -10.255 0.068 -0.035 12.668 -0.091
0.002 -0.002 -0.049 0.068 -10.329 0.065 -0.091 12.766
0.035 -0.045 12.650 -0.035 0.065 -15.543 0.047 -0.088
0.020 -0.026 -0.035 12.668 -0.091 0.047 -15.567 0.122
-0.002 0.003 0.065 -0.091 12.766 -0.088 0.122 -15.699
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.096 0.054 -0.007 0.038 0.022 -0.003
0.581 0.139 0.090 0.051 -0.006 0.017 0.010 -0.001
0.096 0.090 2.277 -0.052 0.099 0.282 -0.035 0.067
0.054 0.051 -0.052 2.308 -0.138 -0.035 0.300 -0.093
-0.007 -0.006 0.099 -0.138 2.453 0.067 -0.094 0.400
0.038 0.017 0.282 -0.035 0.067 0.039 -0.010 0.019
0.022 0.010 -0.035 0.300 -0.094 -0.010 0.045 -0.026
-0.003 -0.001 0.067 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.37622 874.66057 66.13317 53.82553 -130.58735 -593.70246
Hartree 676.76960 1337.14274 805.73655 23.63361 -65.93918 -445.13109
E(xc) -204.34708 -203.66204 -204.23222 0.09347 -0.19742 -0.21276
Local -1171.24033 -2773.44603 -1448.95612 -74.92533 186.97777 1035.62479
n-local 15.92565 16.15934 16.94434 -0.28226 -0.16600 0.59779
augment 7.80959 7.00991 7.01758 -0.04154 0.48290 -0.20881
Kinetic 757.10270 731.62817 746.98858 -2.48235 9.46951 3.27208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8230337 -2.9742894 -2.8350765 -0.1788681 0.0402283 0.2395337
in kB -4.5230006 -4.7653390 -4.5422953 -0.2865785 0.0644529 0.3837755
external PRESSURE = -4.6102116 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.151E+03 0.557E+02 0.351E+02 -.163E+03 -.622E+02 -.631E+00 0.114E+02 0.657E+01 0.164E-03 -.274E-03 -.160E-03
-.157E+02 -.421E+02 0.127E+03 0.190E+00 0.388E+02 -.138E+03 0.155E+02 0.335E+01 0.109E+02 0.428E-04 0.327E-05 0.206E-04
0.461E+02 0.816E+02 -.153E+03 -.403E+02 -.886E+02 0.168E+03 -.568E+01 0.706E+01 -.157E+02 -.459E-03 0.273E-03 0.142E-03
-.622E+01 -.175E+03 -.196E+02 0.387E+02 0.191E+03 0.333E+02 -.322E+02 -.154E+02 -.135E+02 0.559E-04 0.794E-03 0.277E-03
0.936E+02 0.145E+03 0.450E+01 -.962E+02 -.148E+03 -.507E+01 0.263E+01 0.251E+01 0.404E+00 0.785E-04 -.160E-03 -.110E-03
-.154E+03 0.658E+02 0.299E+02 0.158E+03 -.665E+02 -.299E+02 -.403E+01 0.718E+00 0.132E-01 -.470E-04 -.235E-03 0.856E-04
0.942E+02 -.481E+02 -.136E+03 -.965E+02 0.499E+02 0.138E+03 0.227E+01 -.170E+01 -.191E+01 -.230E-03 0.547E-03 0.845E-04
-.488E+02 -.141E+03 0.442E+02 0.498E+02 0.144E+03 -.442E+02 -.822E+00 -.348E+01 -.140E-01 -.995E-04 0.272E-03 0.399E-04
0.302E+01 0.456E+02 -.206E+02 -.265E+01 -.484E+02 0.220E+02 -.380E+00 0.284E+01 -.144E+01 -.612E-04 -.158E-03 0.315E-04
0.437E+02 0.160E+02 0.277E+02 -.462E+02 -.160E+02 -.297E+02 0.245E+01 -.287E-02 0.197E+01 -.102E-03 -.173E-04 -.161E-04
-.296E+02 0.288E+02 0.347E+02 0.308E+02 -.305E+02 -.370E+02 -.127E+01 0.173E+01 0.234E+01 0.483E-04 -.785E-04 0.110E-04
-.441E+02 0.143E+01 -.272E+02 0.461E+02 -.930E+00 0.295E+02 -.209E+01 -.513E+00 -.226E+01 0.814E-04 -.174E-04 0.331E-04
0.495E+02 -.629E+01 -.136E+02 -.527E+02 0.634E+01 0.137E+02 0.315E+01 -.826E-01 -.325E-01 -.749E-04 0.526E-04 0.338E-04
-.767E+01 -.140E+02 -.470E+02 0.901E+01 0.148E+02 0.498E+02 -.134E+01 -.710E+00 -.287E+01 -.336E-04 0.890E-04 0.618E-04
0.244E+02 -.300E+02 0.195E+02 -.272E+02 0.315E+02 -.202E+02 0.270E+01 -.142E+01 0.724E+00 -.475E-04 0.984E-04 0.218E-04
-.289E+02 -.186E+02 0.298E+02 0.310E+02 0.192E+02 -.321E+02 -.209E+01 -.573E+00 0.220E+01 0.136E-04 0.749E-04 -.484E-04
-.239E+02 -.274E+02 -.241E+02 0.250E+02 0.285E+02 0.269E+02 -.109E+01 -.107E+01 -.273E+01 -.436E-04 0.754E-04 0.254E-04
0.576E+02 -.364E+02 0.762E+02 -.622E+02 0.381E+02 -.836E+02 0.433E+01 -.170E+01 0.715E+01 0.453E-04 0.563E-04 0.158E-03
-----------------------------------------------------------------------------------------------
0.186E+02 -.301E+01 0.808E+01 0.142E-13 0.639E-13 0.853E-13 -.186E+02 0.301E+01 -.808E+01 -.669E-03 0.140E-02 0.692E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56042 2.67037 4.89695 0.076435 0.044617 0.027914
5.34179 4.94697 3.68424 0.033332 0.002938 0.010184
3.04049 3.52157 6.98581 0.028926 0.031088 0.049572
3.11973 6.18195 6.31585 0.260309 -0.037817 0.290139
3.23495 2.38958 5.82103 0.083785 -0.101230 -0.156699
5.83353 3.50731 4.29893 0.034118 -0.016335 -0.013679
2.56008 5.04448 7.38038 0.005262 0.031848 -0.057330
5.64003 6.57205 3.61577 0.088091 -0.154006 0.015434
3.40835 1.07258 6.48841 -0.006554 0.032832 0.005116
2.06779 2.39735 4.89738 -0.082172 -0.002122 0.020634
6.42879 2.69382 3.20219 -0.055904 0.021891 0.028397
6.83155 3.75638 5.38110 -0.035771 -0.011098 0.025678
1.07409 5.08153 7.39166 -0.095614 -0.027888 0.050070
3.16975 5.36944 8.69089 0.001337 0.018167 0.000914
4.35852 7.24086 3.28098 -0.096758 0.090901 -0.017779
6.64943 6.84761 2.55074 -0.028853 0.011980 -0.033064
6.16992 7.07936 4.91246 -0.009240 0.000160 0.044975
2.61164 6.35198 5.51582 -0.200728 0.064074 -0.290477
-----------------------------------------------------------------------------------
total drift: -0.004279 -0.003217 -0.001018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4106270612 eV
energy without entropy= -90.4316215993 energy(sigma->0) = -90.41762524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.220
2 1.234 2.971 0.005 4.211
3 1.236 2.977 0.005 4.218
4 1.244 2.950 0.011 4.205
5 0.670 0.958 0.312 1.940
6 0.668 0.957 0.310 1.935
7 0.675 0.963 0.300 1.938
8 0.688 0.978 0.202 1.868
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.890
User time (sec): 158.571
System time (sec): 1.320
Elapsed time (sec): 160.089
Maximum memory used (kb): 889616.
Average memory used (kb): N/A
Minor page faults: 175807
Major page faults: 0
Voluntary context switches: 4426