./iterations/neb0_image09_iter227_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 07:05:26
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.452 0.403- 8 1.64 6 1.64
3 0.323 0.349 0.676- 7 1.65 5 1.65
4 0.376 0.579 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.299 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.317 0.912 0.431- 18 0.76
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.282 0.857 0.469- 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)
0.472172160 0.215247070 0.493842510
0.569934740 0.451676000 0.403320170
0.322633270 0.349310120 0.676387130
0.375547150 0.578970780 0.543170270
0.333285390 0.214964800 0.581715280
0.606194870 0.296741610 0.445024160
0.300123800 0.512347630 0.672924470
0.511438630 0.597065780 0.452644550
0.334515920 0.096736810 0.671354090
0.218710310 0.211577690 0.486578490
0.659164330 0.228693630 0.324273650
0.705527930 0.298718520 0.556321900
0.155177690 0.542720870 0.659340830
0.357553250 0.567856990 0.798511160
0.316880870 0.912374120 0.430746670
0.474327400 0.673582090 0.331180190
0.614842140 0.666567860 0.534489640
0.282056260 0.857365580 0.469232470
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)
0.47217216 0.21524707 0.49384251
0.56993474 0.45167600 0.40332017
0.32263327 0.34931012 0.67638713
0.37554715 0.57897078 0.54317027
0.33328539 0.21496480 0.58171528
0.60619487 0.29674161 0.44502416
0.30012380 0.51234763 0.67292447
0.51143863 0.59706578 0.45264455
0.33451592 0.09673681 0.67135409
0.21871031 0.21157769 0.48657849
0.65916433 0.22869363 0.32427365
0.70552793 0.29871852 0.55632190
0.15517769 0.54272087 0.65934083
0.35755325 0.56785699 0.79851116
0.31688087 0.91237412 0.43074667
0.47432740 0.67358209 0.33118019
0.61484214 0.66656786 0.53448964
0.28205626 0.85736558 0.46923247
position of ions in cartesian coordinates (Angst):
4.72172160 2.15247070 4.93842510
5.69934740 4.51676000 4.03320170
3.22633270 3.49310120 6.76387130
3.75547150 5.78970780 5.43170270
3.33285390 2.14964800 5.81715280
6.06194870 2.96741610 4.45024160
3.00123800 5.12347630 6.72924470
5.11438630 5.97065780 4.52644550
3.34515920 0.96736810 6.71354090
2.18710310 2.11577690 4.86578490
6.59164330 2.28693630 3.24273650
7.05527930 2.98718520 5.56321900
1.55177690 5.42720870 6.59340830
3.57553250 5.67856990 7.98511160
3.16880870 9.12374120 4.30746670
4.74327400 6.73582090 3.31180190
6.14842140 6.66567860 5.34489640
2.82056260 8.57365580 4.69232470
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4069 (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) : 0.3740029E+03 (-0.1428031E+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 = 1066.12619944
-Hartree energ DENC = -2857.73313059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04352869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022416
eigenvalues EBANDS = -267.17875452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00288518 eV
energy without entropy = 373.98266102 energy(sigma->0) = 373.99614379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707086E+03 (-0.3580939E+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 = 1066.12619944
-Hartree energ DENC = -2857.73313059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04352869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148030
eigenvalues EBANDS = -637.86858324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29431261 eV
energy without entropy = 3.29283230 energy(sigma->0) = 3.29381917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000148E+03 (-0.9968527E+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 = 1066.12619944
-Hartree energ DENC = -2857.73313059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04352869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440275
eigenvalues EBANDS = -737.89628682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72046853 eV
energy without entropy = -96.73487128 energy(sigma->0) = -96.72526945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533394E+01 (-0.4522758E+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 = 1066.12619944
-Hartree energ DENC = -2857.73313059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04352869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785707
eigenvalues EBANDS = -742.43313557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25386295 eV
energy without entropy = -101.27172002 energy(sigma->0) = -101.25981531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8902591E-01 (-0.8898529E-01)
number of electron 49.9999938 magnetization
augmentation part 2.7010031 magnetization
Broyden mixing:
rms(total) = 0.22688E+01 rms(broyden)= 0.22679E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -2857.73313059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04352869
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01750721
eigenvalues EBANDS = -742.52181162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34288887 eV
energy without entropy = -101.36039608 energy(sigma->0) = -101.34872460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667088E+01 (-0.3098798E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1316033 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -2959.72077901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88444387
PAW double counting = 3155.56168538 -3093.95448468
entropy T*S EENTRO = 0.01758781
eigenvalues EBANDS = -637.22560481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67580081 eV
energy without entropy = -92.69338862 energy(sigma->0) = -92.68166341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8657915E+00 (-0.1715904E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0461268 magnetization
Broyden mixing:
rms(total) = 0.47942E+00 rms(broyden)= 0.47935E+00
rms(prec ) = 0.58300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1137 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -2985.99399120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06126482
PAW double counting = 4868.54439272 -4807.06077666
entropy T*S EENTRO = 0.01539158
eigenvalues EBANDS = -612.13764123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81000933 eV
energy without entropy = -91.82540091 energy(sigma->0) = -91.81513986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3752529E+00 (-0.5444329E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0649272 magnetization
Broyden mixing:
rms(total) = 0.16238E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1942 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3001.58673132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36669094
PAW double counting = 5639.19562606 -5577.72434958
entropy T*S EENTRO = 0.01405961
eigenvalues EBANDS = -597.46140278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43475645 eV
energy without entropy = -91.44881605 energy(sigma->0) = -91.43944298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8082909E-01 (-0.1316754E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0671319 magnetization
Broyden mixing:
rms(total) = 0.42188E-01 rms(broyden)= 0.42167E-01
rms(prec ) = 0.84852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
2.4303 1.0966 1.0966 1.6704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3017.28494997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37000595
PAW double counting = 5939.73767986 -5878.31951318
entropy T*S EENTRO = 0.01402692
eigenvalues EBANDS = -582.63252758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35392736 eV
energy without entropy = -91.36795428 energy(sigma->0) = -91.35860300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8144069E-02 (-0.4387504E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0565436 magnetization
Broyden mixing:
rms(total) = 0.29942E-01 rms(broyden)= 0.29930E-01
rms(prec ) = 0.52825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
2.4733 2.4733 0.9452 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3027.02221114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75358262
PAW double counting = 5952.72792040 -5891.32490125
entropy T*S EENTRO = 0.01437432
eigenvalues EBANDS = -573.25589888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34578329 eV
energy without entropy = -91.36015760 energy(sigma->0) = -91.35057473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4354435E-02 (-0.1169379E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0633601 magnetization
Broyden mixing:
rms(total) = 0.13180E-01 rms(broyden)= 0.13173E-01
rms(prec ) = 0.29130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.7975 1.9379 1.9379 0.9494 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3028.30562666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66866095
PAW double counting = 5875.87984523 -5814.43160938
entropy T*S EENTRO = 0.01432670
eigenvalues EBANDS = -571.93708520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35013772 eV
energy without entropy = -91.36446442 energy(sigma->0) = -91.35491329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3251744E-02 (-0.2844886E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0639438 magnetization
Broyden mixing:
rms(total) = 0.10748E-01 rms(broyden)= 0.10747E-01
rms(prec ) = 0.18928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7583
3.5037 2.5298 2.0159 1.1448 1.1448 0.9844 0.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3031.30265490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76567360
PAW double counting = 5890.94144945 -5829.48935272
entropy T*S EENTRO = 0.01428668
eigenvalues EBANDS = -569.04414221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35338947 eV
energy without entropy = -91.36767614 energy(sigma->0) = -91.35815169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3457251E-02 (-0.1198003E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0620021 magnetization
Broyden mixing:
rms(total) = 0.43076E-02 rms(broyden)= 0.43054E-02
rms(prec ) = 0.89009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
4.2710 2.5342 2.1586 1.3751 0.9444 1.0733 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3032.81637010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77728581
PAW double counting = 5889.88171941 -5828.42983320
entropy T*S EENTRO = 0.01433263
eigenvalues EBANDS = -567.54533190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35684672 eV
energy without entropy = -91.37117935 energy(sigma->0) = -91.36162426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3267821E-02 (-0.7158391E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0611284 magnetization
Broyden mixing:
rms(total) = 0.37617E-02 rms(broyden)= 0.37590E-02
rms(prec ) = 0.59738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
5.3308 2.6542 2.2612 1.4229 0.9246 1.1090 1.1090 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.49806864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78599015
PAW double counting = 5896.40305790 -5834.95309697
entropy T*S EENTRO = 0.01437737
eigenvalues EBANDS = -566.87372500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36011454 eV
energy without entropy = -91.37449191 energy(sigma->0) = -91.36490700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1262547E-02 (-0.1340415E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0608705 magnetization
Broyden mixing:
rms(total) = 0.32551E-02 rms(broyden)= 0.32548E-02
rms(prec ) = 0.47337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
6.2559 2.8481 2.3517 1.9335 1.1746 1.1746 0.9449 0.9449 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.64629284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78854791
PAW double counting = 5897.31779484 -5835.86861588
entropy T*S EENTRO = 0.01435455
eigenvalues EBANDS = -566.72851629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36137709 eV
energy without entropy = -91.37573164 energy(sigma->0) = -91.36616194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1491688E-02 (-0.3256235E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0619908 magnetization
Broyden mixing:
rms(total) = 0.17006E-02 rms(broyden)= 0.16981E-02
rms(prec ) = 0.24758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
6.8912 3.2513 2.5678 2.0085 1.2946 1.1551 1.1551 0.9441 0.9441 1.0598
1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.53480233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77580908
PAW double counting = 5891.80820582 -5830.35660008
entropy T*S EENTRO = 0.01433239
eigenvalues EBANDS = -566.83116429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36286877 eV
energy without entropy = -91.37720116 energy(sigma->0) = -91.36764624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4345101E-03 (-0.6697730E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0620494 magnetization
Broyden mixing:
rms(total) = 0.12243E-02 rms(broyden)= 0.12238E-02
rms(prec ) = 0.15927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.0517 3.6209 2.6775 2.3048 1.7243 1.0726 1.0726 1.1097 1.1097 0.9587
0.9587 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.54244783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77564395
PAW double counting = 5892.23823615 -5830.78701313
entropy T*S EENTRO = 0.01434978
eigenvalues EBANDS = -566.82342283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36330328 eV
energy without entropy = -91.37765306 energy(sigma->0) = -91.36808654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2437468E-03 (-0.4110182E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0618837 magnetization
Broyden mixing:
rms(total) = 0.88438E-03 rms(broyden)= 0.88404E-03
rms(prec ) = 0.10857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0590
7.3210 4.2455 2.7042 2.4384 1.8091 0.9670 0.9670 1.1659 1.1659 1.0907
1.0907 0.9252 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.51624531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77464094
PAW double counting = 5892.06181165 -5830.61070502
entropy T*S EENTRO = 0.01435216
eigenvalues EBANDS = -566.84875209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36354703 eV
energy without entropy = -91.37789919 energy(sigma->0) = -91.36833108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4775515E-04 (-0.7251769E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0617160 magnetization
Broyden mixing:
rms(total) = 0.42651E-03 rms(broyden)= 0.42634E-03
rms(prec ) = 0.56617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0471
7.5844 4.3859 2.7472 2.3989 1.8810 1.0472 1.0472 1.2025 1.2025 1.1354
1.1354 0.9685 0.9685 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.52569181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77545241
PAW double counting = 5892.95111985 -5831.50035043
entropy T*S EENTRO = 0.01435045
eigenvalues EBANDS = -566.83982589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36359479 eV
energy without entropy = -91.37794523 energy(sigma->0) = -91.36837827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.2834783E-04 (-0.6447607E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0617213 magnetization
Broyden mixing:
rms(total) = 0.15009E-03 rms(broyden)= 0.14954E-03
rms(prec ) = 0.22105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0351
7.8097 4.5943 2.6361 2.6361 1.9080 1.6367 1.0240 1.0240 1.1288 1.1288
1.1124 1.1124 0.9306 0.9306 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.52308180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77550133
PAW double counting = 5892.95797326 -5831.50717971
entropy T*S EENTRO = 0.01434604
eigenvalues EBANDS = -566.84253288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36362313 eV
energy without entropy = -91.37796917 energy(sigma->0) = -91.36840515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1443068E-04 (-0.2419846E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0617173 magnetization
Broyden mixing:
rms(total) = 0.23062E-03 rms(broyden)= 0.23058E-03
rms(prec ) = 0.29094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
7.9072 4.6904 2.6905 2.6905 1.9337 1.9337 1.0581 1.0581 1.0881 1.0881
1.1085 1.1085 0.9245 0.9245 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.52207821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77546095
PAW double counting = 5893.04386904 -5831.59312445
entropy T*S EENTRO = 0.01434591
eigenvalues EBANDS = -566.84346145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36363757 eV
energy without entropy = -91.37798347 energy(sigma->0) = -91.36841953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4479291E-05 (-0.5645056E-07)
number of electron 49.9999948 magnetization
augmentation part 2.0617173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.12619944
-Hartree energ DENC = -3033.52123895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77540289
PAW double counting = 5893.07372866 -5831.62296411
entropy T*S EENTRO = 0.01434656
eigenvalues EBANDS = -566.84426774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36364204 eV
energy without entropy = -91.37798861 energy(sigma->0) = -91.36842423
--------------------------------------------------------------------------------------------------------
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 -79.7031 2 -79.7126 3 -79.7323 4 -79.7562 5 -93.1462
6 -93.1469 7 -93.1748 8 -93.1448 9 -39.6825 10 -39.6553
11 -39.6915 12 -39.6417 13 -39.7031 14 -39.7025 15 -40.3874
16 -39.6745 17 -39.6613 18 -40.3907
E-fermi : -5.7156 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3229 2.00000
2 -23.8019 2.00000
3 -23.7972 2.00000
4 -23.2535 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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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
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-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.003
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-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.050 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.135 0.064 -0.008 0.055 0.026 -0.003
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0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -0.025 0.078
------------------------ 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 120.24786 1227.15130 -281.27506 -35.99566 -37.85108 -735.71232
Hartree 819.31007 1676.51180 537.69841 -32.32557 -24.06657 -474.73284
E(xc) -204.53344 -203.94026 -204.77708 0.05362 -0.09320 -0.66897
Local -1518.49667 -3461.34021 -845.63939 70.50797 58.36894 1184.61974
n-local 14.89164 14.12636 15.32580 -0.41345 0.35203 0.99526
augment 7.63190 6.96686 7.94729 0.00356 0.04675 0.80228
Kinetic 750.33638 730.03636 760.05654 -1.93100 3.24078 24.55723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0792169 -2.9547390 -3.1304520 -0.1005484 -0.0023460 -0.1396204
in kB -4.9334515 -4.7340159 -5.0155393 -0.1610964 -0.0037587 -0.2236967
external PRESSURE = -4.8943356 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.183E+03 0.580E+02 0.356E+02 -.198E+03 -.658E+02 -.878E+00 0.159E+02 0.776E+01 0.464E-04 0.195E-03 0.223E-03
-.128E+03 -.445E+02 0.162E+03 0.132E+03 0.462E+02 -.180E+03 -.429E+01 -.174E+01 0.182E+02 0.125E-03 0.197E-03 -.427E-03
0.825E+02 0.577E+02 -.188E+03 -.801E+02 -.634E+02 0.207E+03 -.239E+01 0.577E+01 -.192E+02 -.377E-04 -.992E-05 0.558E-03
0.879E+02 -.157E+03 0.155E+02 -.999E+02 0.167E+03 -.234E+02 0.120E+02 -.962E+01 0.795E+01 -.528E-04 0.255E-03 0.445E-04
0.113E+03 0.139E+03 -.179E+02 -.116E+03 -.141E+03 0.177E+02 0.262E+01 0.241E+01 0.144E+00 -.672E-03 0.249E-03 0.722E-03
-.166E+03 0.804E+02 0.404E+02 0.169E+03 -.817E+02 -.404E+02 -.335E+01 0.124E+01 -.355E-01 0.534E-03 0.743E-03 -.340E-03
0.106E+03 -.911E+02 -.131E+03 -.108E+03 0.928E+02 0.134E+03 0.170E+01 -.177E+01 -.216E+01 0.174E-03 -.172E-03 -.539E-04
-.762E+02 -.154E+03 0.590E+02 0.777E+02 0.157E+03 -.596E+02 -.153E+01 -.302E+01 0.680E+00 -.110E-03 -.265E-03 0.341E-05
0.914E+01 0.410E+02 -.309E+02 -.911E+01 -.435E+02 0.328E+02 -.287E-01 0.257E+01 -.194E+01 -.552E-04 -.481E-04 0.657E-04
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.289E+02 0.243E+01 0.822E-01 0.202E+01 -.673E-04 -.974E-06 0.304E-04
-.291E+02 0.258E+02 0.397E+02 0.302E+02 -.273E+02 -.423E+02 -.115E+01 0.148E+01 0.263E+01 0.538E-04 0.458E-05 -.773E-04
-.453E+02 0.878E+01 -.282E+02 0.474E+02 -.876E+01 0.305E+02 -.210E+01 -.372E-01 -.234E+01 0.579E-04 0.433E-04 0.322E-04
0.506E+02 -.167E+02 -.878E+01 -.538E+02 0.174E+02 0.850E+01 0.311E+01 -.653E+00 0.296E+00 -.294E-05 -.465E-05 0.458E-04
-.628E+01 -.237E+02 -.486E+02 0.750E+01 0.249E+02 0.513E+02 -.123E+01 -.119E+01 -.269E+01 0.893E-05 0.180E-04 0.312E-04
0.258E+00 -.130E+02 0.197E+02 0.195E+01 0.165E+02 -.221E+02 -.229E+01 -.360E+01 0.255E+01 0.208E-04 -.387E-04 0.324E-04
0.316E+01 -.321E+02 0.429E+02 -.396E+01 0.338E+02 -.455E+02 0.820E+00 -.166E+01 0.265E+01 0.146E-04 0.188E-04 -.246E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.147E+01 -.173E+01 -.329E-04 0.157E-05 0.426E-05
0.217E+02 0.707E+01 -.370E+01 -.239E+02 -.106E+02 0.613E+01 0.230E+01 0.363E+01 -.252E+01 0.534E-04 0.655E-05 0.224E-04
-----------------------------------------------------------------------------------------------
-.359E+01 -.832E+01 -.123E+02 0.391E-13 -.675E-13 0.586E-13 0.357E+01 0.830E+01 0.123E+02 0.581E-04 0.119E-02 0.893E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72172 2.15247 4.93843 0.003050 0.017092 0.013279
5.69935 4.51676 4.03320 -0.013874 -0.050544 0.024326
3.22633 3.49310 6.76387 0.006499 0.033384 -0.009801
3.75547 5.78971 5.43170 -0.022800 -0.012921 -0.002721
3.33285 2.14965 5.81715 0.013396 -0.001811 -0.006734
6.06195 2.96742 4.45024 -0.003922 -0.000340 0.004710
3.00124 5.12348 6.72924 -0.006976 -0.011471 0.021209
5.11439 5.97066 4.52645 0.021186 0.028145 -0.017703
3.34516 0.96737 6.71354 0.005556 0.008408 0.018188
2.18710 2.11578 4.86578 -0.005497 -0.001307 0.004655
6.59164 2.28694 3.24274 -0.001131 -0.000812 0.000015
7.05528 2.98719 5.56322 -0.012877 -0.009341 -0.012203
1.55178 5.42721 6.59341 0.000829 -0.005192 0.009611
3.57553 5.67857 7.98511 -0.009905 -0.018902 -0.011218
3.16881 9.12374 4.30747 -0.081316 -0.115836 0.073151
4.74327 6.73582 3.31180 0.021949 0.014561 -0.006359
6.14842 6.66568 5.34490 0.009972 -0.003954 -0.014485
2.82056 8.57366 4.69232 0.075861 0.130842 -0.087920
-----------------------------------------------------------------------------------
total drift: -0.019088 -0.020239 0.022416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3636420443 eV
energy without entropy= -91.3779886090 energy(sigma->0) = -91.36842423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.236 2.974 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.673 0.955 0.305 1.932
6 0.671 0.955 0.306 1.932
7 0.673 0.956 0.306 1.934
8 0.672 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
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 0.157
16 0.153 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 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.320
User time (sec): 157.560
System time (sec): 0.760
Elapsed time (sec): 158.464
Maximum memory used (kb): 887276.
Average memory used (kb): N/A
Minor page faults: 163337
Major page faults: 0
Voluntary context switches: 2244