iterations/neb0_image07_iter154_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 03:40:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.241 0.492- 6 1.64 5 1.64
2 0.599 0.468 0.420- 8 1.65 6 1.65
3 0.309 0.349 0.681- 7 1.65 5 1.65
4 0.354 0.548 0.511- 7 1.64 8 1.65
5 0.332 0.222 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.616 0.307 0.451- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.292 0.512 0.658- 14 1.50 13 1.50 4 1.64 3 1.65
8 0.496 0.596 0.441- 16 1.49 17 1.50 2 1.65 4 1.65
9 0.339 0.099 0.661- 5 1.49
10 0.220 0.215 0.479- 5 1.49
11 0.663 0.236 0.331- 6 1.48
12 0.711 0.284 0.563- 6 1.49
13 0.147 0.548 0.658- 7 1.50
14 0.371 0.587 0.760- 7 1.50
15 0.349 0.884 0.486- 18 0.74
16 0.449 0.660 0.315- 8 1.49
17 0.571 0.691 0.528- 8 1.50
18 0.319 0.825 0.520- 15 0.74
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)
0.471475300 0.240597370 0.491861080
0.598768430 0.468066220 0.419610860
0.308916520 0.348896600 0.680763450
0.354356650 0.548482900 0.510540840
0.332419370 0.222280370 0.577201690
0.615505570 0.306809370 0.451162720
0.292101780 0.511536230 0.657761830
0.496480840 0.595843730 0.440586990
0.339325920 0.099390360 0.660606880
0.220287260 0.215313860 0.479142400
0.663468400 0.235531510 0.330570080
0.711087780 0.284118430 0.562852720
0.146920620 0.548326440 0.657641900
0.370892900 0.587164000 0.760204190
0.349335920 0.883598510 0.486345590
0.448523770 0.660120500 0.315422010
0.571165600 0.691326990 0.528320030
0.319053360 0.825114450 0.520462600
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)
0.47147530 0.24059737 0.49186108
0.59876843 0.46806622 0.41961086
0.30891652 0.34889660 0.68076345
0.35435665 0.54848290 0.51054084
0.33241937 0.22228037 0.57720169
0.61550557 0.30680937 0.45116272
0.29210178 0.51153623 0.65776183
0.49648084 0.59584373 0.44058699
0.33932592 0.09939036 0.66060688
0.22028726 0.21531386 0.47914240
0.66346840 0.23553151 0.33057008
0.71108778 0.28411843 0.56285272
0.14692062 0.54832644 0.65764190
0.37089290 0.58716400 0.76020419
0.34933592 0.88359851 0.48634559
0.44852377 0.66012050 0.31542201
0.57116560 0.69132699 0.52832003
0.31905336 0.82511445 0.52046260
position of ions in cartesian coordinates (Angst):
4.71475300 2.40597370 4.91861080
5.98768430 4.68066220 4.19610860
3.08916520 3.48896600 6.80763450
3.54356650 5.48482900 5.10540840
3.32419370 2.22280370 5.77201690
6.15505570 3.06809370 4.51162720
2.92101780 5.11536230 6.57761830
4.96480840 5.95843730 4.40586990
3.39325920 0.99390360 6.60606880
2.20287260 2.15313860 4.79142400
6.63468400 2.35531510 3.30570080
7.11087780 2.84118430 5.62852720
1.46920620 5.48326440 6.57641900
3.70892900 5.87164000 7.60204190
3.49335920 8.83598510 4.86345590
4.48523770 6.60120500 3.15422010
5.71165600 6.91326990 5.28320030
3.19053360 8.25114450 5.20462600
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4067 (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) : 0.3712447E+03 (-0.1431632E+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 = 1108.34413239
-Hartree energ DENC = -2900.42274254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15254079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00158125
eigenvalues EBANDS = -269.55243388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.24473350 eV
energy without entropy = 371.24631475 energy(sigma->0) = 371.24526059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678653E+03 (-0.3553537E+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 = 1108.34413239
-Hartree energ DENC = -2900.42274254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15254079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00735777
eigenvalues EBANDS = -637.42663927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37946714 eV
energy without entropy = 3.37210937 energy(sigma->0) = 3.37701455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9977839E+02 (-0.9945191E+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 = 1108.34413239
-Hartree energ DENC = -2900.42274254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15254079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01675527
eigenvalues EBANDS = -737.21442261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39891871 eV
energy without entropy = -96.41567398 energy(sigma->0) = -96.40450380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4589055E+01 (-0.4576978E+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 = 1108.34413239
-Hartree energ DENC = -2900.42274254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15254079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02175816
eigenvalues EBANDS = -741.80848064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98797384 eV
energy without entropy = -101.00973201 energy(sigma->0) = -100.99522656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9430454E-01 (-0.9423475E-01)
number of electron 50.0000310 magnetization
augmentation part 2.6908510 magnetization
Broyden mixing:
rms(total) = 0.22578E+01 rms(broyden)= 0.22569E+01
rms(prec ) = 0.27594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -2900.42274254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15254079
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02138492
eigenvalues EBANDS = -741.90241194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08227838 eV
energy without entropy = -101.10366330 energy(sigma->0) = -101.08940669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8578426E+01 (-0.3053304E+01)
number of electron 50.0000263 magnetization
augmentation part 2.1238589 magnetization
Broyden mixing:
rms(total) = 0.11837E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3001.51233111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93564093
PAW double counting = 3141.02998604 -3079.39786971
entropy T*S EENTRO = 0.02263371
eigenvalues EBANDS = -637.56119619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50385275 eV
energy without entropy = -92.52648646 energy(sigma->0) = -92.51139732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8460892E+00 (-0.1729103E+00)
number of electron 50.0000259 magnetization
augmentation part 2.0376233 magnetization
Broyden mixing:
rms(total) = 0.47743E+00 rms(broyden)= 0.47737E+00
rms(prec ) = 0.58098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1138 1.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3027.78780066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08654580
PAW double counting = 4834.56773865 -4773.05362541
entropy T*S EENTRO = 0.01957275
eigenvalues EBANDS = -612.46947821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65776351 eV
energy without entropy = -91.67733625 energy(sigma->0) = -91.66428776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3689724E+00 (-0.5247131E-01)
number of electron 50.0000260 magnetization
augmentation part 2.0570627 magnetization
Broyden mixing:
rms(total) = 0.16442E+00 rms(broyden)= 0.16441E+00
rms(prec ) = 0.22318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2001 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3043.20948056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36153693
PAW double counting = 5583.39696011 -5521.89120086
entropy T*S EENTRO = 0.01658285
eigenvalues EBANDS = -597.94247312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28879107 eV
energy without entropy = -91.30537392 energy(sigma->0) = -91.29431869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8173714E-01 (-0.1296074E-01)
number of electron 50.0000260 magnetization
augmentation part 2.0590187 magnetization
Broyden mixing:
rms(total) = 0.42300E-01 rms(broyden)= 0.42280E-01
rms(prec ) = 0.84798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
2.4089 1.0955 1.0955 1.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3058.99158972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36216849
PAW double counting = 5883.46570351 -5822.01377769
entropy T*S EENTRO = 0.01594363
eigenvalues EBANDS = -583.02478574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20705393 eV
energy without entropy = -91.22299757 energy(sigma->0) = -91.21236848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8517370E-02 (-0.3921738E-02)
number of electron 50.0000259 magnetization
augmentation part 2.0493730 magnetization
Broyden mixing:
rms(total) = 0.28499E-01 rms(broyden)= 0.28489E-01
rms(prec ) = 0.52271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
2.4820 2.4820 0.9583 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3068.30221721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72402582
PAW double counting = 5895.86516361 -5834.42647745
entropy T*S EENTRO = 0.01630657
eigenvalues EBANDS = -574.05462149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19853656 eV
energy without entropy = -91.21484313 energy(sigma->0) = -91.20397209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4142606E-02 (-0.1004937E-02)
number of electron 50.0000259 magnetization
augmentation part 2.0552841 magnetization
Broyden mixing:
rms(total) = 0.13074E-01 rms(broyden)= 0.13067E-01
rms(prec ) = 0.29184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
2.7310 2.0653 1.5865 0.9682 1.1769 1.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3070.13847279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66325794
PAW double counting = 5821.11414571 -5759.63249098
entropy T*S EENTRO = 0.01647243
eigenvalues EBANDS = -572.20487505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20267917 eV
energy without entropy = -91.21915159 energy(sigma->0) = -91.20816998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2782554E-02 (-0.2253424E-03)
number of electron 50.0000259 magnetization
augmentation part 2.0549698 magnetization
Broyden mixing:
rms(total) = 0.93177E-02 rms(broyden)= 0.93170E-02
rms(prec ) = 0.19011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
3.4317 2.5499 1.9598 0.9764 1.0239 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3072.86350274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75555454
PAW double counting = 5837.12462876 -5775.64170801
entropy T*S EENTRO = 0.01639000
eigenvalues EBANDS = -569.57610786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20546172 eV
energy without entropy = -91.22185172 energy(sigma->0) = -91.21092506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3870003E-02 (-0.1282513E-03)
number of electron 50.0000259 magnetization
augmentation part 2.0543766 magnetization
Broyden mixing:
rms(total) = 0.51552E-02 rms(broyden)= 0.51537E-02
rms(prec ) = 0.98008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7509
3.8222 2.4765 2.1693 0.9364 1.1294 1.1294 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3074.56407850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76415997
PAW double counting = 5831.25968975 -5769.77182170
entropy T*S EENTRO = 0.01638271
eigenvalues EBANDS = -567.89294752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20933173 eV
energy without entropy = -91.22571443 energy(sigma->0) = -91.21479263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2534474E-02 (-0.4306768E-04)
number of electron 50.0000259 magnetization
augmentation part 2.0539005 magnetization
Broyden mixing:
rms(total) = 0.28695E-02 rms(broyden)= 0.28681E-02
rms(prec ) = 0.58919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
5.1133 2.6074 2.3380 0.9250 1.0817 1.2097 1.2097 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.15689254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77436919
PAW double counting = 5837.42522569 -5775.93913453
entropy T*S EENTRO = 0.01651260
eigenvalues EBANDS = -567.31123019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21186620 eV
energy without entropy = -91.22837880 energy(sigma->0) = -91.21737040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2111485E-02 (-0.2452467E-04)
number of electron 50.0000259 magnetization
augmentation part 2.0531930 magnetization
Broyden mixing:
rms(total) = 0.29121E-02 rms(broyden)= 0.29112E-02
rms(prec ) = 0.44105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
5.8588 2.7064 2.3250 1.8690 0.9414 0.9414 1.1057 1.1057 1.1230 1.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.50905721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78036667
PAW double counting = 5840.89312375 -5779.40953613
entropy T*S EENTRO = 0.01654048
eigenvalues EBANDS = -566.96469883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21397768 eV
energy without entropy = -91.23051817 energy(sigma->0) = -91.21949118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1281000E-02 (-0.1286964E-04)
number of electron 50.0000259 magnetization
augmentation part 2.0536054 magnetization
Broyden mixing:
rms(total) = 0.10577E-02 rms(broyden)= 0.10572E-02
rms(prec ) = 0.20200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0224
6.8442 3.1625 2.4928 2.0969 1.1232 1.1232 1.1907 0.9433 0.9433 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.47294173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77115882
PAW double counting = 5837.27755540 -5775.79307815
entropy T*S EENTRO = 0.01651178
eigenvalues EBANDS = -566.99374840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21525868 eV
energy without entropy = -91.23177047 energy(sigma->0) = -91.22076261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6676109E-03 (-0.8063169E-05)
number of electron 50.0000259 magnetization
augmentation part 2.0540938 magnetization
Broyden mixing:
rms(total) = 0.10897E-02 rms(broyden)= 0.10891E-02
rms(prec ) = 0.14930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
7.2515 3.7238 2.6214 2.1593 1.7912 1.1083 1.1083 1.1388 1.1388 0.9323
0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.39543831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76559885
PAW double counting = 5835.95423643 -5774.46868043
entropy T*S EENTRO = 0.01649907
eigenvalues EBANDS = -567.06742548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21592629 eV
energy without entropy = -91.23242536 energy(sigma->0) = -91.22142598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2435388E-03 (-0.2373166E-05)
number of electron 50.0000259 magnetization
augmentation part 2.0539092 magnetization
Broyden mixing:
rms(total) = 0.45174E-03 rms(broyden)= 0.45160E-03
rms(prec ) = 0.59507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1222
7.6604 4.2709 2.7182 2.4747 1.8483 1.1136 1.1136 1.1649 1.1649 1.1989
0.9701 0.9701 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.40791892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76713392
PAW double counting = 5836.69954400 -5775.21433826
entropy T*S EENTRO = 0.01651234
eigenvalues EBANDS = -567.05638649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21616983 eV
energy without entropy = -91.23268217 energy(sigma->0) = -91.22167395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8012676E-04 (-0.1049900E-05)
number of electron 50.0000259 magnetization
augmentation part 2.0537652 magnetization
Broyden mixing:
rms(total) = 0.22393E-03 rms(broyden)= 0.22378E-03
rms(prec ) = 0.31927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1187
7.7387 4.6213 2.6416 2.6416 1.7900 1.7900 1.1147 1.1147 1.1549 1.1549
0.9521 0.9521 0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.40319192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76719406
PAW double counting = 5837.23693099 -5775.75180315
entropy T*S EENTRO = 0.01651602
eigenvalues EBANDS = -567.06117954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21624996 eV
energy without entropy = -91.23276598 energy(sigma->0) = -91.22175530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2619519E-04 (-0.3223495E-06)
number of electron 50.0000259 magnetization
augmentation part 2.0537593 magnetization
Broyden mixing:
rms(total) = 0.16333E-03 rms(broyden)= 0.16328E-03
rms(prec ) = 0.21111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1109
7.8765 4.8210 2.7085 2.7085 2.2722 1.8476 1.1272 1.1272 1.1587 1.1587
1.0586 1.0586 0.9115 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.39737176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76684457
PAW double counting = 5837.23579534 -5775.75069528
entropy T*S EENTRO = 0.01650717
eigenvalues EBANDS = -567.06663978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21627616 eV
energy without entropy = -91.23278333 energy(sigma->0) = -91.22177855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7171303E-05 (-0.1448352E-06)
number of electron 50.0000259 magnetization
augmentation part 2.0537593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.34413239
-Hartree energ DENC = -3075.39799573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76688902
PAW double counting = 5837.18260772 -5775.69749024
entropy T*S EENTRO = 0.01650165
eigenvalues EBANDS = -567.06607933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21628333 eV
energy without entropy = -91.23278498 energy(sigma->0) = -91.22178388
--------------------------------------------------------------------------------------------------------
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 -79.7197 2 -79.7748 3 -79.6648 4 -79.7250 5 -93.1424
6 -93.1782 7 -93.1765 8 -93.2022 9 -39.6783 10 -39.6217
11 -39.6791 12 -39.6744 13 -39.7261 14 -39.7341 15 -40.6232
16 -39.7442 17 -39.6292 18 -40.6418
E-fermi : -5.7427 XC(G=0): -2.5800 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3551 2.00000
2 -23.8219 2.00000
3 -23.7673 2.00000
4 -23.2473 2.00000
5 -14.2171 2.00000
6 -13.1235 2.00000
7 -12.9133 2.00000
8 -11.0175 2.00000
9 -10.4103 2.00000
10 -9.6185 2.00000
11 -9.4721 2.00000
12 -9.3162 2.00000
13 -9.2055 2.00000
14 -9.0009 2.00000
15 -8.7361 2.00000
16 -8.5859 2.00000
17 -8.1407 2.00000
18 -7.7048 2.00000
19 -7.4780 2.00000
20 -7.2357 2.00000
21 -6.9813 2.00000
22 -6.8736 2.00000
23 -6.2423 2.00234
24 -6.1517 2.01380
25 -5.9020 1.97824
26 0.1952 0.00000
27 0.3323 0.00000
28 0.4919 0.00000
29 0.5545 0.00000
30 0.6941 0.00000
31 1.2091 0.00000
32 1.3656 0.00000
33 1.4896 0.00000
34 1.6016 0.00000
35 1.7900 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3556 2.00000
2 -23.8224 2.00000
3 -23.7678 2.00000
4 -23.2478 2.00000
5 -14.2173 2.00000
6 -13.1239 2.00000
7 -12.9137 2.00000
8 -11.0180 2.00000
9 -10.4091 2.00000
10 -9.6201 2.00000
11 -9.4712 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.024 -0.022 -0.003 0.030 0.028 0.004
-16.772 20.581 0.030 0.028 0.004 -0.038 -0.035 -0.005
-0.024 0.030 -10.244 0.014 -0.042 12.654 -0.018 0.056
-0.022 0.028 0.014 -10.253 0.061 -0.018 12.666 -0.082
-0.003 0.004 -0.042 0.061 -10.361 0.056 -0.082 12.809
0.030 -0.038 12.654 -0.018 0.056 -15.549 0.024 -0.075
0.028 -0.035 -0.018 12.666 -0.082 0.024 -15.566 0.110
0.004 -0.005 0.056 -0.082 12.809 -0.075 0.110 -15.758
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.084 0.074 0.011 0.034 0.030 0.004
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0.084 0.076 2.254 -0.031 0.081 0.269 -0.019 0.057
0.074 0.071 -0.031 2.291 -0.119 -0.019 0.285 -0.083
0.011 0.010 0.081 -0.119 2.499 0.057 -0.083 0.430
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0.004 0.002 0.057 -0.083 0.430 0.016 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 332.87913 1132.94639 -357.48350 -55.53576 -121.99140 -705.63367
Hartree 983.89185 1611.16751 480.33653 -45.71554 -79.68940 -459.19899
E(xc) -204.37192 -203.96337 -204.75722 0.06140 -0.15242 -0.63868
Local -1891.83323 -3305.65097 -712.18431 103.87752 195.78513 1140.73636
n-local 15.37683 14.85311 14.49635 -1.05585 0.40223 1.35111
augment 7.34843 7.01317 7.94001 0.04752 0.10869 0.69380
Kinetic 745.16696 732.88036 762.08737 -1.25565 5.43249 21.87158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0088932 -3.2207471 -2.0317160 0.4236450 -0.1046786 -0.8184944
in kB -6.4229577 -5.1602080 -3.2551693 0.6787545 -0.1677136 -1.3113732
external PRESSURE = -4.9461117 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.174E+03 0.661E+02 0.298E+02 -.183E+03 -.751E+02 0.118E+01 0.952E+01 0.908E+01 0.101E-04 -.491E-03 -.153E-03
-.186E+03 -.680E+02 0.114E+03 0.203E+03 0.744E+02 -.124E+03 -.166E+02 -.650E+01 0.942E+01 -.647E-04 -.217E-04 -.648E-04
0.938E+02 0.647E+02 -.214E+03 -.948E+02 -.720E+02 0.237E+03 0.914E+00 0.732E+01 -.235E+02 -.142E-03 0.237E-03 -.251E-03
0.123E+03 -.118E+03 0.748E+02 -.138E+03 0.117E+03 -.907E+02 0.152E+02 0.140E+01 0.157E+02 -.261E-03 0.221E-03 0.100E-03
0.104E+03 0.152E+03 -.111E+02 -.107E+03 -.155E+03 0.109E+02 0.264E+01 0.254E+01 0.182E+00 0.425E-03 -.336E-03 -.508E-03
-.165E+03 0.881E+02 0.368E+02 0.168E+03 -.910E+02 -.368E+02 -.295E+01 0.289E+01 -.459E-01 -.483E-03 -.253E-03 0.797E-04
0.103E+03 -.108E+03 -.134E+03 -.103E+03 0.110E+03 0.135E+03 0.314E+00 -.219E+01 -.749E+00 -.720E-04 0.547E-03 -.671E-04
-.537E+02 -.160E+03 0.722E+02 0.537E+02 0.164E+03 -.721E+02 -.293E-01 -.381E+01 0.135E+00 -.199E-03 0.456E-04 0.664E-04
0.692E+01 0.425E+02 -.283E+02 -.672E+01 -.451E+02 0.301E+02 -.133E+00 0.264E+01 -.180E+01 0.396E-05 -.525E-04 -.174E-04
0.439E+02 0.188E+02 0.287E+02 -.462E+02 -.190E+02 -.308E+02 0.237E+01 0.153E+00 0.208E+01 0.373E-04 -.962E-05 0.114E-04
-.278E+02 0.274E+02 0.398E+02 0.289E+02 -.289E+02 -.426E+02 -.104E+01 0.159E+01 0.261E+01 -.274E-04 -.310E-04 -.751E-05
-.429E+02 0.150E+02 -.289E+02 0.449E+02 -.154E+02 0.313E+02 -.204E+01 0.531E+00 -.237E+01 -.198E-04 -.982E-05 0.137E-04
0.491E+02 -.191E+02 -.122E+02 -.520E+02 0.198E+02 0.122E+02 0.305E+01 -.769E+00 0.150E-01 0.405E-04 0.690E-05 0.390E-04
-.116E+02 -.296E+02 -.454E+02 0.131E+02 0.310E+02 0.476E+02 -.166E+01 -.160E+01 -.211E+01 -.340E-04 0.384E-04 0.121E-04
-.147E+01 -.209E+02 0.135E+02 0.370E+01 0.253E+02 -.160E+02 -.211E+01 -.409E+01 0.238E+01 0.755E-05 -.354E-04 0.553E-04
0.726E+01 -.297E+02 0.459E+02 -.804E+01 0.310E+02 -.487E+02 0.113E+01 -.142E+01 0.265E+01 -.783E-05 0.410E-04 -.104E-04
-.303E+02 -.396E+02 -.190E+02 0.318E+02 0.416E+02 0.207E+02 -.158E+01 -.199E+01 -.182E+01 -.596E-04 0.374E-04 0.202E-05
0.187E+02 -.657E+00 -.871E+01 -.210E+02 -.362E+01 0.112E+02 0.214E+01 0.407E+01 -.238E+01 0.605E-04 0.595E-04 0.671E-05
-----------------------------------------------------------------------------------------------
-.777E+00 -.103E+02 -.947E+01 0.107E-13 0.742E-13 0.284E-13 0.780E+00 0.103E+02 0.947E+01 -.785E-03 -.511E-05 -.693E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71475 2.40597 4.91861 -0.162385 -0.142540 0.091493
5.98768 4.68066 4.19611 -0.167669 -0.111229 -0.092470
3.08917 3.48897 6.80763 -0.026204 0.096793 0.036524
3.54357 5.48483 5.10541 0.196690 0.140151 -0.133655
3.32419 2.22280 5.77202 -0.006345 -0.001330 0.023240
6.15506 3.06809 4.51163 -0.069512 -0.048960 -0.026432
2.92102 5.11536 6.57762 -0.079560 -0.002187 0.149018
4.96481 5.95844 4.40587 -0.049559 0.115620 0.208728
3.39326 0.99390 6.60607 0.060009 0.035858 -0.025974
2.20287 2.15314 4.79142 0.030611 0.001023 0.020609
6.63468 2.35532 3.30570 0.018940 0.096426 -0.165492
7.11088 2.84118 5.62853 0.029410 0.185341 0.066387
1.46921 5.48326 6.57642 0.194419 -0.060711 0.037743
3.70893 5.87164 7.60204 -0.149612 -0.174371 0.049706
3.49336 8.83599 4.86346 0.126748 0.268608 -0.145849
4.48524 6.60120 3.15422 0.349944 -0.150631 -0.166944
5.71166 6.91327 5.28320 -0.131472 -0.033666 -0.060325
3.19053 8.25114 5.20463 -0.164452 -0.214194 0.133695
-----------------------------------------------------------------------------------
total drift: 0.002185 0.029002 0.000878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2162833270 eV
energy without entropy= -91.2327849776 energy(sigma->0) = -91.22178388
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.221
2 1.236 2.966 0.005 4.207
3 1.240 2.960 0.006 4.206
4 1.239 2.968 0.005 4.213
5 0.672 0.953 0.303 1.927
6 0.671 0.955 0.307 1.932
7 0.675 0.957 0.302 1.933
8 0.673 0.948 0.298 1.919
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.649
User time (sec): 152.897
System time (sec): 0.752
Elapsed time (sec): 153.816
Maximum memory used (kb): 892708.
Average memory used (kb): N/A
Minor page faults: 141217
Major page faults: 0
Voluntary context switches: 2467