iterations/neb0_image08_iter230_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:13:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.225 0.493- 6 1.64 5 1.64
2 0.593 0.457 0.418- 8 1.64 6 1.64
3 0.313 0.349 0.676- 7 1.65 5 1.65
4 0.374 0.570 0.534- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.448- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.216 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.284 0.565- 6 1.49
13 0.157 0.553 0.659- 7 1.49
14 0.366 0.568 0.791- 7 1.49
15 0.311 0.910 0.475- 18 0.76
16 0.472 0.654 0.317- 8 1.48
17 0.600 0.687 0.527- 8 1.49
18 0.270 0.847 0.463- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472096660 0.225270450 0.493220320
0.592900540 0.456681950 0.417905060
0.313134810 0.349062600 0.676268110
0.374430100 0.570164320 0.533836450
0.330781560 0.218802980 0.576620530
0.613657270 0.297065190 0.451391440
0.300418890 0.513359520 0.668983240
0.511847710 0.596418620 0.448278610
0.331772220 0.096996390 0.661476530
0.219374690 0.215859540 0.477910390
0.663258390 0.230242370 0.328315080
0.710252590 0.284386160 0.564534480
0.157426530 0.553036610 0.659198780
0.365930700 0.568486000 0.790919490
0.311043490 0.909576190 0.474533290
0.471826570 0.653676230 0.317247530
0.599746780 0.686617810 0.527334810
0.270186750 0.846814960 0.463083600
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)
0.47209666 0.22527045 0.49322032
0.59290054 0.45668195 0.41790506
0.31313481 0.34906260 0.67626811
0.37443010 0.57016432 0.53383645
0.33078156 0.21880298 0.57662053
0.61365727 0.29706519 0.45139144
0.30041889 0.51335952 0.66898324
0.51184771 0.59641862 0.44827861
0.33177222 0.09699639 0.66147653
0.21937469 0.21585954 0.47791039
0.66325839 0.23024237 0.32831508
0.71025259 0.28438616 0.56453448
0.15742653 0.55303661 0.65919878
0.36593070 0.56848600 0.79091949
0.31104349 0.90957619 0.47453329
0.47182657 0.65367623 0.31724753
0.59974678 0.68661781 0.52733481
0.27018675 0.84681496 0.46308360
position of ions in cartesian coordinates (Angst):
4.72096660 2.25270450 4.93220320
5.92900540 4.56681950 4.17905060
3.13134810 3.49062600 6.76268110
3.74430100 5.70164320 5.33836450
3.30781560 2.18802980 5.76620530
6.13657270 2.97065190 4.51391440
3.00418890 5.13359520 6.68983240
5.11847710 5.96418620 4.48278610
3.31772220 0.96996390 6.61476530
2.19374690 2.15859540 4.77910390
6.63258390 2.30242370 3.28315080
7.10252590 2.84386160 5.64534480
1.57426530 5.53036610 6.59198780
3.65930700 5.68486000 7.90919490
3.11043490 9.09576190 4.74533290
4.71826570 6.53676230 3.17247530
5.99746780 6.86617810 5.27334810
2.70186750 8.46814960 4.63083600
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3736392E+03 (-0.1427976E+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 = 1067.59474997
-Hartree energ DENC = -2859.26367542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04577813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00651519
eigenvalues EBANDS = -267.46901345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.63917242 eV
energy without entropy = 373.63265723 energy(sigma->0) = 373.63700069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3709586E+03 (-0.3592589E+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 = 1067.59474997
-Hartree energ DENC = -2859.26367542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04577813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00655506
eigenvalues EBANDS = -638.42763125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.68059449 eV
energy without entropy = 2.67403943 energy(sigma->0) = 2.67840947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9933053E+02 (-0.9902651E+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 = 1067.59474997
-Hartree energ DENC = -2859.26367542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04577813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01423376
eigenvalues EBANDS = -737.76584188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64993745 eV
energy without entropy = -96.66417120 energy(sigma->0) = -96.65468203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4578233E+01 (-0.4566318E+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 = 1067.59474997
-Hartree energ DENC = -2859.26367542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04577813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01737579
eigenvalues EBANDS = -742.34721672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22817025 eV
energy without entropy = -101.24554604 energy(sigma->0) = -101.23396218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9065125E-01 (-0.9060156E-01)
number of electron 49.9999904 magnetization
augmentation part 2.7017786 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -2859.26367542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04577813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707389
eigenvalues EBANDS = -742.43756607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31882150 eV
energy without entropy = -101.33589539 energy(sigma->0) = -101.32451280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8669665E+01 (-0.3097337E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1327144 magnetization
Broyden mixing:
rms(total) = 0.11862E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.13182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -2961.16543070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88579958
PAW double counting = 3154.63683019 -3093.02944499
entropy T*S EENTRO = 0.01915204
eigenvalues EBANDS = -637.22596363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64915635 eV
energy without entropy = -92.66830839 energy(sigma->0) = -92.65554036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8601414E+00 (-0.1722575E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0470895 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1164 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -2987.46883882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06361877
PAW double counting = 4863.25464649 -4801.77250176
entropy T*S EENTRO = 0.01636622
eigenvalues EBANDS = -612.11220707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78901499 eV
energy without entropy = -91.80538122 energy(sigma->0) = -91.79447040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3742051E+00 (-0.5464079E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0659888 magnetization
Broyden mixing:
rms(total) = 0.16091E+00 rms(broyden)= 0.16090E+00
rms(prec ) = 0.21927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1903 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3003.00035168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36899651
PAW double counting = 5636.53335359 -5575.06290507
entropy T*S EENTRO = 0.01441548
eigenvalues EBANDS = -597.49821986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41480988 eV
energy without entropy = -91.42922535 energy(sigma->0) = -91.41961503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7947879E-01 (-0.1299660E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0680471 magnetization
Broyden mixing:
rms(total) = 0.41807E-01 rms(broyden)= 0.41787E-01
rms(prec ) = 0.83949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.4419 1.0971 1.0971 1.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3018.56521167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36588207
PAW double counting = 5932.37589787 -5870.95860720
entropy T*S EENTRO = 0.01428463
eigenvalues EBANDS = -582.79747795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33533108 eV
energy without entropy = -91.34961572 energy(sigma->0) = -91.34009263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7855388E-02 (-0.4398116E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0576568 magnetization
Broyden mixing:
rms(total) = 0.29836E-01 rms(broyden)= 0.29824E-01
rms(prec ) = 0.52119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
2.4937 2.4937 0.9518 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3028.37611584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75575712
PAW double counting = 5946.73541815 -5885.33282688
entropy T*S EENTRO = 0.01463789
eigenvalues EBANDS = -573.35424728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32747569 eV
energy without entropy = -91.34211358 energy(sigma->0) = -91.33235499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4860426E-02 (-0.1285927E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0649490 magnetization
Broyden mixing:
rms(total) = 0.14284E-01 rms(broyden)= 0.14276E-01
rms(prec ) = 0.29137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6767
2.8498 1.9864 1.9864 0.9409 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3029.51400959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65825948
PAW double counting = 5864.61142851 -5803.16171426
entropy T*S EENTRO = 0.01462719
eigenvalues EBANDS = -572.17082861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33233612 eV
energy without entropy = -91.34696332 energy(sigma->0) = -91.33721185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2988320E-02 (-0.2676623E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0653702 magnetization
Broyden mixing:
rms(total) = 0.11290E-01 rms(broyden)= 0.11289E-01
rms(prec ) = 0.19067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
3.7109 2.5073 2.1636 1.1644 1.1644 0.9386 1.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3032.45728147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75764656
PAW double counting = 5883.87742961 -5822.42511496
entropy T*S EENTRO = 0.01462576
eigenvalues EBANDS = -569.33253111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33532444 eV
energy without entropy = -91.34995020 energy(sigma->0) = -91.34019969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3737379E-02 (-0.2486969E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0615820 magnetization
Broyden mixing:
rms(total) = 0.53066E-02 rms(broyden)= 0.53007E-02
rms(prec ) = 0.91477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
4.3538 2.5145 2.2149 1.4754 0.9715 1.0173 1.1469 1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.34306125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79012935
PAW double counting = 5890.91840283 -5829.47068895
entropy T*S EENTRO = 0.01469622
eigenvalues EBANDS = -567.47844118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33906182 eV
energy without entropy = -91.35375804 energy(sigma->0) = -91.34396056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3056570E-02 (-0.7040998E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0629850 magnetization
Broyden mixing:
rms(total) = 0.23953E-02 rms(broyden)= 0.23931E-02
rms(prec ) = 0.46019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
5.7920 2.7387 2.3135 1.7526 1.0975 1.0975 0.9332 1.0356 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.53905079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77512585
PAW double counting = 5888.21863280 -5826.76791968
entropy T*S EENTRO = 0.01472361
eigenvalues EBANDS = -567.27353134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34211839 eV
energy without entropy = -91.35684200 energy(sigma->0) = -91.34702626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1378060E-02 (-0.1378280E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0626638 magnetization
Broyden mixing:
rms(total) = 0.19346E-02 rms(broyden)= 0.19343E-02
rms(prec ) = 0.32306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
6.0125 2.7470 2.0763 2.0763 0.9431 0.9431 1.1400 1.1400 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.74425669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77936304
PAW double counting = 5890.22272768 -5828.77415112
entropy T*S EENTRO = 0.01472537
eigenvalues EBANDS = -567.07180589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34349645 eV
energy without entropy = -91.35822182 energy(sigma->0) = -91.34840491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1086684E-02 (-0.1591922E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0629884 magnetization
Broyden mixing:
rms(total) = 0.11929E-02 rms(broyden)= 0.11915E-02
rms(prec ) = 0.19355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
6.8341 3.2624 2.5689 2.0308 1.2963 1.1619 1.1619 0.9232 0.9232 1.0463
1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.66466127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77183325
PAW double counting = 5886.42647188 -5824.97627817
entropy T*S EENTRO = 0.01470051
eigenvalues EBANDS = -567.14655050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34458313 eV
energy without entropy = -91.35928365 energy(sigma->0) = -91.34948330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3737167E-03 (-0.3054142E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0630011 magnetization
Broyden mixing:
rms(total) = 0.11674E-02 rms(broyden)= 0.11673E-02
rms(prec ) = 0.15576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0642
7.2028 3.6626 2.6037 2.1795 1.8461 1.0844 1.0844 1.1432 1.1432 0.9130
0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.68427480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77236563
PAW double counting = 5887.36550277 -5825.91560222
entropy T*S EENTRO = 0.01470610
eigenvalues EBANDS = -567.12755549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34495685 eV
energy without entropy = -91.35966295 energy(sigma->0) = -91.34985888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1989493E-03 (-0.3692920E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0628951 magnetization
Broyden mixing:
rms(total) = 0.53182E-03 rms(broyden)= 0.53106E-03
rms(prec ) = 0.70065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1018
7.4370 4.3075 2.5893 2.5893 1.8075 1.0789 1.0789 1.1566 1.1566 1.2558
0.9452 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.66049881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77166813
PAW double counting = 5886.76486745 -5825.31486343
entropy T*S EENTRO = 0.01471924
eigenvalues EBANDS = -567.15094954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34515580 eV
energy without entropy = -91.35987504 energy(sigma->0) = -91.35006221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7483994E-04 (-0.7535288E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0628368 magnetization
Broyden mixing:
rms(total) = 0.25375E-03 rms(broyden)= 0.25365E-03
rms(prec ) = 0.34476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1041
7.7718 4.5208 2.6627 2.5424 1.8516 1.8516 1.0738 1.0738 1.1491 1.1491
0.9688 0.9688 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.65377614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77147704
PAW double counting = 5886.99299370 -5825.54310763
entropy T*S EENTRO = 0.01471559
eigenvalues EBANDS = -567.15743437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34523064 eV
energy without entropy = -91.35994623 energy(sigma->0) = -91.35013584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2445685E-04 (-0.4238131E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0627612 magnetization
Broyden mixing:
rms(total) = 0.18774E-03 rms(broyden)= 0.18759E-03
rms(prec ) = 0.24152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0809
7.8600 4.7289 2.7724 2.5132 1.8926 1.8926 1.0728 1.0728 1.1614 1.1614
1.1386 1.1386 0.9464 0.9464 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.66933803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77243825
PAW double counting = 5887.58828155 -5826.13861391
entropy T*S EENTRO = 0.01471399
eigenvalues EBANDS = -567.14263812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34525510 eV
energy without entropy = -91.35996908 energy(sigma->0) = -91.35015976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9254212E-05 (-0.1241423E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0627612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.59474997
-Hartree energ DENC = -3034.66480258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77222890
PAW double counting = 5887.36076783 -5825.91104510
entropy T*S EENTRO = 0.01471320
eigenvalues EBANDS = -567.14702777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34526435 eV
energy without entropy = -91.35997755 energy(sigma->0) = -91.35016875
--------------------------------------------------------------------------------------------------------
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 -79.7285 2 -79.7086 3 -79.7120 4 -79.7779 5 -93.1585
6 -93.1585 7 -93.1866 8 -93.1521 9 -39.7010 10 -39.6554
11 -39.6695 12 -39.6262 13 -39.7118 14 -39.7183 15 -40.4121
16 -39.6661 17 -39.6842 18 -40.4086
E-fermi : -5.7012 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3290 2.00000
2 -23.8157 2.00000
3 -23.7867 2.00000
4 -23.2590 2.00000
5 -14.3151 2.00000
6 -13.1658 2.00000
7 -13.0138 2.00000
8 -11.1112 2.00000
9 -10.2588 2.00000
10 -9.6047 2.00000
11 -9.3450 2.00000
12 -9.1940 2.00000
13 -9.1383 2.00000
14 -9.0693 2.00000
15 -8.7803 2.00000
16 -8.6106 2.00000
17 -8.1548 2.00000
18 -7.6367 2.00000
19 -7.5713 2.00000
20 -7.2510 2.00000
21 -7.0464 2.00000
22 -6.8946 2.00000
23 -6.1873 2.00314
24 -6.1551 2.00609
25 -5.8642 1.98761
26 0.1613 0.00000
27 0.4012 0.00000
28 0.5276 0.00000
29 0.5510 0.00000
30 0.7280 0.00000
31 1.3009 0.00000
32 1.3814 0.00000
33 1.5064 0.00000
34 1.5993 0.00000
35 1.6834 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.8162 2.00000
3 -23.7872 2.00000
4 -23.2595 2.00000
5 -14.3153 2.00000
6 -13.1663 2.00000
7 -13.0140 2.00000
8 -11.1118 2.00000
9 -10.2570 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.032 -0.020 -0.000 0.040 0.026 0.000
-16.772 20.581 0.040 0.026 0.000 -0.051 -0.033 -0.000
-0.032 0.040 -10.249 0.011 -0.037 12.660 -0.014 0.050
-0.020 0.026 0.011 -10.255 0.061 -0.014 12.668 -0.081
-0.000 0.000 -0.037 0.061 -10.363 0.050 -0.081 12.813
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0.026 -0.033 -0.014 12.668 -0.081 0.019 -15.569 0.109
0.000 -0.000 0.050 -0.081 12.813 -0.067 0.109 -15.764
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.111 0.069 0.000 0.045 0.028 0.000
0.578 0.140 0.103 0.066 0.000 0.020 0.013 0.000
0.111 0.103 2.252 -0.027 0.074 0.270 -0.016 0.051
0.069 0.066 -0.027 2.288 -0.118 -0.016 0.283 -0.083
0.000 0.000 0.074 -0.118 2.491 0.051 -0.083 0.428
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0.000 0.000 0.051 -0.083 0.428 0.015 -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 256.65539 1175.81942 -364.88212 -26.89784 -46.88622 -718.43350
Hartree 923.77348 1637.40733 473.47548 -27.21894 -34.64744 -466.46731
E(xc) -204.43189 -203.93421 -204.85239 0.09631 -0.00970 -0.60371
Local -1755.85442 -3371.40245 -700.73957 57.64547 80.95560 1161.49531
n-local 14.56450 13.92619 15.56960 -0.68883 0.19757 0.88343
augment 7.55455 7.03072 8.00579 0.00374 0.01160 0.76836
Kinetic 747.15093 730.49179 762.65915 -2.87012 0.17606 22.10932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0543985 -3.1281526 -3.2310106 0.0697796 -0.2025269 -0.2481039
in kB -4.8936880 -5.0118552 -5.1766520 0.1117993 -0.3244839 -0.3975065
external PRESSURE = -5.0273984 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.175E+03 0.634E+02 0.295E+02 -.188E+03 -.717E+02 0.684E-01 0.130E+02 0.837E+01 0.298E-04 -.168E-03 -.317E-04
-.164E+03 -.529E+02 0.128E+03 0.175E+03 0.568E+02 -.141E+03 -.117E+02 -.386E+01 0.129E+02 0.183E-03 0.173E-03 -.401E-03
0.965E+02 0.612E+02 -.191E+03 -.972E+02 -.679E+02 0.212E+03 0.747E+00 0.669E+01 -.207E+02 -.771E-04 -.168E-04 0.374E-03
0.941E+02 -.146E+03 0.322E+02 -.107E+03 0.153E+03 -.421E+02 0.128E+02 -.631E+01 0.987E+01 -.161E-03 0.329E-03 -.885E-04
0.111E+03 0.140E+03 -.996E+01 -.114E+03 -.143E+03 0.963E+01 0.264E+01 0.256E+01 0.356E+00 -.651E-04 0.457E-04 0.229E-03
-.162E+03 0.890E+02 0.370E+02 0.165E+03 -.907E+02 -.370E+02 -.314E+01 0.169E+01 0.576E-01 -.422E-04 0.500E-03 -.164E-03
0.100E+03 -.976E+02 -.133E+03 -.102E+03 0.996E+02 0.135E+03 0.142E+01 -.201E+01 -.206E+01 0.191E-03 0.629E-04 -.151E-03
-.645E+02 -.156E+03 0.693E+02 0.654E+02 0.160E+03 -.701E+02 -.864E+00 -.320E+01 0.749E+00 -.126E-03 -.379E-03 0.529E-04
0.915E+01 0.416E+02 -.291E+02 -.912E+01 -.443E+02 0.310E+02 -.196E-01 0.264E+01 -.184E+01 -.189E-04 -.743E-04 0.455E-04
0.439E+02 0.155E+02 0.290E+02 -.463E+02 -.156E+02 -.311E+02 0.237E+01 0.735E-01 0.210E+01 -.271E-04 -.111E-04 0.525E-05
-.278E+02 0.262E+02 0.402E+02 0.289E+02 -.276E+02 -.429E+02 -.107E+01 0.144E+01 0.266E+01 0.116E-04 -.110E-04 -.716E-04
-.433E+02 0.129E+02 -.293E+02 0.453E+02 -.132E+02 0.316E+02 -.203E+01 0.267E+00 -.237E+01 0.246E-04 0.324E-04 0.390E-04
0.494E+02 -.194E+02 -.997E+01 -.525E+02 0.202E+02 0.978E+01 0.307E+01 -.858E+00 0.219E+00 -.419E-05 0.146E-04 0.478E-04
-.881E+01 -.242E+02 -.483E+02 0.102E+02 0.253E+02 0.509E+02 -.139E+01 -.117E+01 -.260E+01 0.188E-04 0.459E-04 0.486E-04
-.136E+01 -.148E+02 0.327E+01 0.391E+01 0.187E+02 -.256E+01 -.267E+01 -.409E+01 -.746E+00 0.392E-04 -.351E-04 0.260E-04
0.520E+01 -.284E+02 0.464E+02 -.605E+01 0.296E+02 -.492E+02 0.873E+00 -.122E+01 0.284E+01 0.127E-04 0.147E-04 -.358E-04
-.341E+02 -.378E+02 -.168E+02 0.360E+02 0.397E+02 0.185E+02 -.187E+01 -.193E+01 -.169E+01 -.509E-04 0.882E-05 0.636E-05
0.235E+02 0.780E+01 0.995E+01 -.260E+02 -.117E+02 -.107E+02 0.268E+01 0.411E+01 0.750E+00 0.783E-04 0.124E-04 0.350E-04
-----------------------------------------------------------------------------------------------
-.187E+01 -.782E+01 -.887E+01 0.355E-13 0.124E-13 0.249E-13 0.186E+01 0.781E+01 0.886E+01 0.163E-04 0.544E-03 -.351E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72097 2.25270 4.93220 -0.023530 0.023243 0.024864
5.92901 4.56682 4.17905 -0.070797 -0.044304 0.081455
3.13135 3.49063 6.76268 0.019314 0.038070 -0.064052
3.74430 5.70164 5.33836 -0.071363 -0.050328 0.027369
3.30782 2.18803 5.76621 0.009670 0.024405 0.023049
6.13657 2.97065 4.51391 0.029541 0.005117 0.010844
3.00419 5.13360 6.68983 -0.012961 -0.052988 0.030663
5.11848 5.96419 4.48279 0.079683 -0.024437 -0.116260
3.31772 0.96996 6.61477 0.008265 0.017884 0.033972
2.19375 2.15860 4.77910 -0.002382 0.005977 -0.010865
6.63258 2.30242 3.28315 0.002062 0.019280 0.015773
7.10253 2.84386 5.64534 -0.036164 -0.000798 -0.038790
1.57427 5.53037 6.59199 0.004545 -0.030928 0.030135
3.65931 5.68486 7.90919 -0.017623 -0.014697 -0.030499
3.11043 9.09576 4.74533 -0.116523 -0.180226 -0.037564
4.71827 6.53676 3.17248 0.026341 0.053783 0.021596
5.99747 6.86618 5.27335 0.057766 0.034234 -0.025371
2.70187 8.46815 4.63084 0.114153 0.176714 0.023682
-----------------------------------------------------------------------------------
total drift: -0.007732 -0.013546 -0.006128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3452643505 eV
energy without entropy= -91.3599775538 energy(sigma->0) = -91.35016875
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.979 0.004 4.217
2 1.235 2.975 0.005 4.215
3 1.238 2.965 0.005 4.209
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.305 1.931
6 0.671 0.953 0.307 1.930
7 0.673 0.955 0.304 1.931
8 0.673 0.956 0.308 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 153.740
User time (sec): 152.453
System time (sec): 1.288
Elapsed time (sec): 154.082
Maximum memory used (kb): 887980.
Average memory used (kb): N/A
Minor page faults: 174163
Major page faults: 0
Voluntary context switches: 3807