iterations/neb0_image08_iter96_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 00:57:21
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 0.219 0.490- 5 1.64 6 1.65
2 0.561 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.369 0.584 0.544- 8 1.65 7 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.676- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.505 0.605 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.570 0.801- 7 1.49
15 0.333 0.848 0.418- 18 0.74
16 0.474 0.683 0.332- 8 1.48
17 0.609 0.671 0.537- 8 1.49
18 0.309 0.816 0.481- 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)
0.471461500 0.218955890 0.489752950
0.561103170 0.459699980 0.400287950
0.328644880 0.351720750 0.678333570
0.368991290 0.584263760 0.544363880
0.332715220 0.220923320 0.577894180
0.603042050 0.307053440 0.444697120
0.298688450 0.513624730 0.675903520
0.504775600 0.604556850 0.453474110
0.329636860 0.099344070 0.662959610
0.217544390 0.226849600 0.483214540
0.663370540 0.243953280 0.325025720
0.697610080 0.313929080 0.559775270
0.152258250 0.538212110 0.665884620
0.356410610 0.570439320 0.800583610
0.332729350 0.847728090 0.418467070
0.473567100 0.683493250 0.331856390
0.608840590 0.671419040 0.537162750
0.308696210 0.816351440 0.481421090
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)
0.47146150 0.21895589 0.48975295
0.56110317 0.45969998 0.40028795
0.32864488 0.35172075 0.67833357
0.36899129 0.58426376 0.54436388
0.33271522 0.22092332 0.57789418
0.60304205 0.30705344 0.44469712
0.29868845 0.51362473 0.67590352
0.50477560 0.60455685 0.45347411
0.32963686 0.09934407 0.66295961
0.21754439 0.22684960 0.48321454
0.66337054 0.24395328 0.32502572
0.69761008 0.31392908 0.55977527
0.15225825 0.53821211 0.66588462
0.35641061 0.57043932 0.80058361
0.33272935 0.84772809 0.41846707
0.47356710 0.68349325 0.33185639
0.60884059 0.67141904 0.53716275
0.30869621 0.81635144 0.48142109
position of ions in cartesian coordinates (Angst):
4.71461500 2.18955890 4.89752950
5.61103170 4.59699980 4.00287950
3.28644880 3.51720750 6.78333570
3.68991290 5.84263760 5.44363880
3.32715220 2.20923320 5.77894180
6.03042050 3.07053440 4.44697120
2.98688450 5.13624730 6.75903520
5.04775600 6.04556850 4.53474110
3.29636860 0.99344070 6.62959610
2.17544390 2.26849600 4.83214540
6.63370540 2.43953280 3.25025720
6.97610080 3.13929080 5.59775270
1.52258250 5.38212110 6.65884620
3.56410610 5.70439320 8.00583610
3.32729350 8.47728090 4.18467070
4.73567100 6.83493250 3.31856390
6.08840590 6.71419040 5.37162750
3.08696210 8.16351440 4.81421090
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1353
Maximum index for augmentation-charges 4062 (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) : 0.3752462E+03 (-0.1427852E+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 = 1087.58653955
-Hartree energ DENC = -2879.20884760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15958507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00610802
eigenvalues EBANDS = -266.02196064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.24624240 eV
energy without entropy = 375.24013437 energy(sigma->0) = 375.24420639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717318E+03 (-0.3585764E+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 = 1087.58653955
-Hartree energ DENC = -2879.20884760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15958507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00453144
eigenvalues EBANDS = -637.75218716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51443929 eV
energy without entropy = 3.50990785 energy(sigma->0) = 3.51292881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002442E+03 (-0.9990235E+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 = 1087.58653955
-Hartree energ DENC = -2879.20884760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15958507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01515710
eigenvalues EBANDS = -738.00702035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72976823 eV
energy without entropy = -96.74492533 energy(sigma->0) = -96.73482060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4387004E+01 (-0.4376716E+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 = 1087.58653955
-Hartree energ DENC = -2879.20884760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15958507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01986295
eigenvalues EBANDS = -742.39873035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11677239 eV
energy without entropy = -101.13663534 energy(sigma->0) = -101.12339337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8723008E-01 (-0.8719261E-01)
number of electron 50.0000247 magnetization
augmentation part 2.6945869 magnetization
Broyden mixing:
rms(total) = 0.22638E+01 rms(broyden)= 0.22629E+01
rms(prec ) = 0.27665E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -2879.20884760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15958507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01947773
eigenvalues EBANDS = -742.48557521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20400247 eV
energy without entropy = -101.22348020 energy(sigma->0) = -101.21049504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8607328E+01 (-0.3076930E+01)
number of electron 50.0000208 magnetization
augmentation part 2.1254387 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -2980.76877193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96024238
PAW double counting = 3148.55331838 -3086.93265083
entropy T*S EENTRO = 0.01855708
eigenvalues EBANDS = -637.64906019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59667436 eV
energy without entropy = -92.61523143 energy(sigma->0) = -92.60286005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8664414E+00 (-0.1680922E+00)
number of electron 50.0000203 magnetization
augmentation part 2.0403943 magnetization
Broyden mixing:
rms(total) = 0.48030E+00 rms(broyden)= 0.48024E+00
rms(prec ) = 0.58489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.1116 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3007.03609232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11856532
PAW double counting = 4849.71902353 -4788.21815423
entropy T*S EENTRO = 0.01609590
eigenvalues EBANDS = -612.55136193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73023297 eV
energy without entropy = -91.74632888 energy(sigma->0) = -91.73559827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798768E+00 (-0.5615954E-01)
number of electron 50.0000205 magnetization
augmentation part 2.0596705 magnetization
Broyden mixing:
rms(total) = 0.16172E+00 rms(broyden)= 0.16170E+00
rms(prec ) = 0.22125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.1885 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3022.81327667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42498118
PAW double counting = 5617.65052807 -5556.15976432
entropy T*S EENTRO = 0.01456137
eigenvalues EBANDS = -597.68907653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35035615 eV
energy without entropy = -91.36491753 energy(sigma->0) = -91.35520995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8204952E-01 (-0.1293553E-01)
number of electron 50.0000205 magnetization
augmentation part 2.0616219 magnetization
Broyden mixing:
rms(total) = 0.42613E-01 rms(broyden)= 0.42591E-01
rms(prec ) = 0.86283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
2.4587 1.0956 1.0956 1.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3038.56165922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41791037
PAW double counting = 5913.95094085 -5852.51323625
entropy T*S EENTRO = 0.01443234
eigenvalues EBANDS = -582.79838546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26830663 eV
energy without entropy = -91.28273897 energy(sigma->0) = -91.27311741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9255519E-02 (-0.4635791E-02)
number of electron 50.0000204 magnetization
augmentation part 2.0509470 magnetization
Broyden mixing:
rms(total) = 0.30550E-01 rms(broyden)= 0.30538E-01
rms(prec ) = 0.53537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.5002 2.5002 0.9488 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3048.73383492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81867999
PAW double counting = 5928.37798820 -5866.95564570
entropy T*S EENTRO = 0.01474877
eigenvalues EBANDS = -573.00267819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25905111 eV
energy without entropy = -91.27379988 energy(sigma->0) = -91.26396737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4653058E-02 (-0.1364087E-02)
number of electron 50.0000204 magnetization
augmentation part 2.0585131 magnetization
Broyden mixing:
rms(total) = 0.15559E-01 rms(broyden)= 0.15551E-01
rms(prec ) = 0.30441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
2.7817 1.9644 1.9644 0.9476 1.1549 1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3049.93966822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71499621
PAW double counting = 5839.37036240 -5777.89960698
entropy T*S EENTRO = 0.01469802
eigenvalues EBANDS = -571.74617634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26370417 eV
energy without entropy = -91.27840219 energy(sigma->0) = -91.26860351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2846332E-02 (-0.2945177E-03)
number of electron 50.0000204 magnetization
augmentation part 2.0589948 magnetization
Broyden mixing:
rms(total) = 0.11845E-01 rms(broyden)= 0.11844E-01
rms(prec ) = 0.20081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
3.5937 2.5725 1.9705 1.0025 1.0025 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3052.83528010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81521733
PAW double counting = 5861.60171048 -5800.12861446
entropy T*S EENTRO = 0.01462223
eigenvalues EBANDS = -568.95589673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26655050 eV
energy without entropy = -91.28117273 energy(sigma->0) = -91.27142458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3592343E-02 (-0.1511333E-03)
number of electron 50.0000204 magnetization
augmentation part 2.0564847 magnetization
Broyden mixing:
rms(total) = 0.46833E-02 rms(broyden)= 0.46798E-02
rms(prec ) = 0.92398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
4.1566 2.4816 2.2115 0.9422 1.1940 1.1940 1.1734 1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3054.47861782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83316872
PAW double counting = 5862.54529654 -5801.07339349
entropy T*S EENTRO = 0.01466936
eigenvalues EBANDS = -567.33295691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27014284 eV
energy without entropy = -91.28481220 energy(sigma->0) = -91.27503263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3155622E-02 (-0.6895696E-04)
number of electron 50.0000204 magnetization
augmentation part 2.0556576 magnetization
Broyden mixing:
rms(total) = 0.36292E-02 rms(broyden)= 0.36266E-02
rms(prec ) = 0.60202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
5.3968 2.6509 2.3781 1.5210 0.9039 1.0773 1.0773 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.16558583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84498518
PAW double counting = 5869.56307880 -5808.09281378
entropy T*S EENTRO = 0.01473794
eigenvalues EBANDS = -566.65939153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27329847 eV
energy without entropy = -91.28803641 energy(sigma->0) = -91.27821111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1788564E-02 (-0.1847505E-04)
number of electron 50.0000204 magnetization
augmentation part 2.0551180 magnetization
Broyden mixing:
rms(total) = 0.40457E-02 rms(broyden)= 0.40452E-02
rms(prec ) = 0.54655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
6.1307 2.7790 2.3589 1.9034 1.1713 1.1713 0.9387 0.9387 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.42135088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85016126
PAW double counting = 5872.27557861 -5810.80718012
entropy T*S EENTRO = 0.01471362
eigenvalues EBANDS = -566.40870027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27508703 eV
energy without entropy = -91.28980065 energy(sigma->0) = -91.27999157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1310736E-02 (-0.3616791E-04)
number of electron 50.0000204 magnetization
augmentation part 2.0564857 magnetization
Broyden mixing:
rms(total) = 0.16924E-02 rms(broyden)= 0.16894E-02
rms(prec ) = 0.25022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
6.8870 3.1860 2.5396 1.9595 1.1563 1.1563 1.2296 0.9536 0.9536 1.0157
1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.22299558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83349840
PAW double counting = 5863.89340174 -5802.42174144
entropy T*S EENTRO = 0.01467706
eigenvalues EBANDS = -566.59492869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27639777 eV
energy without entropy = -91.29107482 energy(sigma->0) = -91.28129012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4307611E-03 (-0.6028751E-05)
number of electron 50.0000204 magnetization
augmentation part 2.0566123 magnetization
Broyden mixing:
rms(total) = 0.14663E-02 rms(broyden)= 0.14660E-02
rms(prec ) = 0.18802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
6.9867 3.2981 2.5677 2.1756 1.5605 1.0754 1.0754 1.1083 1.1083 0.8912
0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.22505208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83300076
PAW double counting = 5864.34743197 -5802.87614063
entropy T*S EENTRO = 0.01470320
eigenvalues EBANDS = -566.59246249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27682853 eV
energy without entropy = -91.29153173 energy(sigma->0) = -91.28172959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.2505107E-03 (-0.4323694E-05)
number of electron 50.0000204 magnetization
augmentation part 2.0564730 magnetization
Broyden mixing:
rms(total) = 0.11733E-02 rms(broyden)= 0.11729E-02
rms(prec ) = 0.14491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
7.3272 4.0818 2.5929 2.4565 1.7791 1.1564 1.1564 1.0634 1.0634 0.9169
0.9169 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.19613167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83149619
PAW double counting = 5864.22363304 -5802.75243215
entropy T*S EENTRO = 0.01471208
eigenvalues EBANDS = -566.62004727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27707904 eV
energy without entropy = -91.29179112 energy(sigma->0) = -91.28198306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8101238E-04 (-0.1087698E-05)
number of electron 50.0000204 magnetization
augmentation part 2.0562787 magnetization
Broyden mixing:
rms(total) = 0.52422E-03 rms(broyden)= 0.52404E-03
rms(prec ) = 0.67937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.5395 4.2557 2.6854 2.3459 1.8843 1.0210 1.0210 1.1483 1.1483 1.0808
1.0808 0.9255 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.20551452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83247176
PAW double counting = 5865.25714978 -5803.78634242
entropy T*S EENTRO = 0.01470574
eigenvalues EBANDS = -566.61132114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27716005 eV
energy without entropy = -91.29186579 energy(sigma->0) = -91.28206196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2997874E-04 (-0.9595889E-06)
number of electron 50.0000204 magnetization
augmentation part 2.0562169 magnetization
Broyden mixing:
rms(total) = 0.19965E-03 rms(broyden)= 0.19893E-03
rms(prec ) = 0.28657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.7903 4.6006 2.6904 2.6904 1.7626 1.7626 0.9761 0.9761 1.1481 1.1481
1.1131 1.1131 0.9197 0.9197 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.21056215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83304382
PAW double counting = 5865.53090051 -5804.06012923
entropy T*S EENTRO = 0.01469761
eigenvalues EBANDS = -566.60683133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27719003 eV
energy without entropy = -91.29188764 energy(sigma->0) = -91.28208923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2714001E-04 (-0.4264118E-06)
number of electron 50.0000204 magnetization
augmentation part 2.0562149 magnetization
Broyden mixing:
rms(total) = 0.28245E-03 rms(broyden)= 0.28240E-03
rms(prec ) = 0.35731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.8907 4.8013 2.7291 2.7291 1.9201 1.9201 0.9970 0.9970 1.1390 1.1390
1.0802 1.0802 0.9355 0.9355 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.20412709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83273404
PAW double counting = 5865.60656279 -5804.13582336
entropy T*S EENTRO = 0.01469771
eigenvalues EBANDS = -566.61295200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27721717 eV
energy without entropy = -91.29191488 energy(sigma->0) = -91.28211641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4544210E-05 (-0.7321991E-07)
number of electron 50.0000204 magnetization
augmentation part 2.0562149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.58653955
-Hartree energ DENC = -3055.20690202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83288300
PAW double counting = 5865.74432479 -5804.27360383
entropy T*S EENTRO = 0.01469985
eigenvalues EBANDS = -566.61031424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27722171 eV
energy without entropy = -91.29192156 energy(sigma->0) = -91.28212166
--------------------------------------------------------------------------------------------------------
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 -79.6881 2 -79.6828 3 -79.7503 4 -79.7482 5 -93.1563
6 -93.1238 7 -93.2032 8 -93.1335 9 -39.7049 10 -39.6696
11 -39.6955 12 -39.6489 13 -39.7374 14 -39.7314 15 -40.4036
16 -39.6747 17 -39.6382 18 -40.4287
E-fermi : -5.7406 XC(G=0): -2.5867 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3199 2.00000
2 -23.8008 2.00000
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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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-16.761 20.567 0.054 0.026 -0.005 -0.068 -0.033 0.006
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-0.021 0.026 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.345 0.051 -0.083 12.788
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0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.563 0.112
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total augmentation occupancy for first ion, spin component: 1
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0.148 0.138 2.264 -0.028 0.074 0.280 -0.017 0.052
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-0.006 -0.002 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 79.71202 1230.02493 -222.15253 -63.35861 -54.38628 -725.11835
Hartree 789.92072 1685.21399 580.07157 -50.38219 -37.69262 -470.46816
E(xc) -204.60329 -204.02042 -204.70926 -0.04117 -0.09962 -0.65019
Local -1449.94323 -3475.97478 -942.86639 114.08323 88.74941 1170.81370
n-local 14.97217 14.54625 15.19268 -0.08817 0.24377 0.71109
augment 7.61440 6.94611 7.79658 0.00337 0.06002 0.78374
Kinetic 751.80037 733.65319 755.69412 -0.83356 3.29836 23.95773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9937931 -2.0776766 -3.4401683 -0.6170930 0.1730325 0.0295536
in kB -4.7965874 -3.3288064 -5.5117596 -0.9886924 0.2772288 0.0473501
external PRESSURE = -4.5457178 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.190E+03 0.645E+02 0.376E+02 -.208E+03 -.730E+02 -.148E+01 0.174E+02 0.847E+01 -.318E-04 0.267E-03 0.269E-03
-.121E+03 -.435E+02 0.169E+03 0.123E+03 0.449E+02 -.189E+03 -.284E+01 -.150E+01 0.197E+02 0.207E-03 0.259E-03 -.711E-03
0.690E+02 0.638E+02 -.195E+03 -.639E+02 -.701E+02 0.215E+03 -.513E+01 0.634E+01 -.200E+02 -.262E-06 -.560E-04 0.680E-03
0.947E+02 -.150E+03 0.110E+02 -.108E+03 0.160E+03 -.187E+02 0.129E+02 -.967E+01 0.778E+01 -.792E-04 0.188E-03 0.377E-04
0.118E+03 0.139E+03 -.127E+02 -.121E+03 -.142E+03 0.125E+02 0.258E+01 0.216E+01 0.221E+00 -.852E-03 0.363E-03 0.947E-03
-.168E+03 0.770E+02 0.374E+02 0.172E+03 -.777E+02 -.373E+02 -.348E+01 0.731E+00 -.227E-01 0.627E-03 0.109E-02 -.461E-03
0.107E+03 -.868E+02 -.134E+03 -.109E+03 0.882E+02 0.136E+03 0.182E+01 -.141E+01 -.260E+01 0.213E-03 -.321E-03 -.497E-04
-.767E+02 -.154E+03 0.558E+02 0.789E+02 0.156E+03 -.567E+02 -.205E+01 -.275E+01 0.897E+00 -.229E-04 -.457E-03 -.789E-04
0.109E+02 0.418E+02 -.286E+02 -.109E+02 -.444E+02 0.304E+02 0.597E-01 0.264E+01 -.185E+01 -.696E-04 -.631E-04 0.866E-04
0.458E+02 0.143E+02 0.274E+02 -.482E+02 -.142E+02 -.294E+02 0.242E+01 -.113E+00 0.201E+01 -.989E-04 0.397E-05 0.248E-04
-.312E+02 0.246E+02 0.392E+02 0.326E+02 -.261E+02 -.418E+02 -.131E+01 0.136E+01 0.263E+01 0.757E-04 0.141E-04 -.107E-03
-.454E+02 0.733E+01 -.295E+02 0.474E+02 -.721E+01 0.319E+02 -.199E+01 -.140E+00 -.242E+01 0.903E-04 0.593E-04 0.556E-04
0.512E+02 -.148E+02 -.103E+02 -.543E+02 0.153E+02 0.100E+02 0.313E+01 -.528E+00 0.214E+00 -.369E-04 -.763E-05 0.492E-04
-.629E+01 -.237E+02 -.488E+02 0.753E+01 0.249E+02 0.514E+02 -.124E+01 -.121E+01 -.268E+01 0.193E-04 0.199E-04 0.578E-04
0.399E+01 -.207E+02 0.278E+02 -.232E+01 0.231E+02 -.324E+02 -.165E+01 -.217E+01 0.439E+01 0.288E-04 0.127E-05 0.389E-04
0.885E+00 -.320E+02 0.431E+02 -.159E+01 0.337E+02 -.457E+02 0.663E+00 -.171E+01 0.266E+01 0.255E-04 0.279E-04 -.503E-04
-.397E+02 -.325E+02 -.192E+02 0.418E+02 0.338E+02 0.210E+02 -.218E+01 -.141E+01 -.175E+01 -.493E-05 0.107E-04 0.113E-04
0.206E+02 -.108E+02 -.107E+02 -.225E+02 0.860E+01 0.153E+02 0.170E+01 0.221E+01 -.437E+01 0.426E-04 0.123E-04 0.276E-04
-----------------------------------------------------------------------------------------------
-.191E+01 -.103E+02 -.133E+02 -.107E-13 -.128E-12 -.870E-13 0.191E+01 0.103E+02 0.133E+02 0.133E-03 0.141E-02 0.827E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71461 2.18956 4.89753 0.056172 0.064705 -0.028681
5.61103 4.59700 4.00288 -0.004286 -0.061165 0.073770
3.28645 3.51721 6.78334 -0.017871 0.009114 -0.047308
3.68991 5.84264 5.44364 -0.047708 -0.121775 0.091168
3.32715 2.20923 5.77894 0.011385 -0.033380 -0.021771
6.03042 3.07053 4.44697 -0.037708 -0.004701 0.002798
2.98688 5.13625 6.75904 0.075863 0.076552 -0.112074
5.04776 6.04557 4.53474 0.111978 0.010930 -0.011403
3.29637 0.99344 6.62960 -0.008559 -0.002781 -0.003641
2.17544 2.26850 4.83215 0.015530 -0.010078 0.035723
6.63371 2.43953 3.25026 0.008944 -0.097772 0.006762
6.97610 3.13929 5.59775 0.016237 -0.013231 -0.009556
1.52258 5.38212 6.65885 0.022153 -0.005990 -0.012941
3.56411 5.70439 8.00584 0.002071 0.002032 -0.002006
3.32729 8.47728 4.18467 0.019543 0.244455 -0.201936
4.73567 6.83493 3.31856 -0.044002 -0.044154 0.044701
6.08841 6.71419 5.37163 -0.028119 -0.026339 -0.010964
3.08696 8.16351 4.81421 -0.151622 0.013577 0.207361
-----------------------------------------------------------------------------------
total drift: 0.003205 0.002862 0.008665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2772217133 eV
energy without entropy= -91.2919215599 energy(sigma->0) = -91.28212166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.213
2 1.237 2.972 0.005 4.215
3 1.238 2.966 0.005 4.210
4 1.235 2.972 0.005 4.212
5 0.673 0.955 0.303 1.930
6 0.672 0.956 0.305 1.933
7 0.673 0.953 0.302 1.928
8 0.673 0.955 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
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 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.71 1.23 26.12
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.229
User time (sec): 157.349
System time (sec): 0.880
Elapsed time (sec): 158.403
Maximum memory used (kb): 890628.
Average memory used (kb): N/A
Minor page faults: 170642
Major page faults: 0
Voluntary context switches: 2420