iterations/neb0_image07_iter267_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 08:57:54
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 0.479 0.212 0.502- 6 1.64 5 1.65
2 0.582 0.453 0.430- 8 1.63 6 1.64
3 0.314 0.353 0.664- 5 1.64 7 1.65
4 0.350 0.569 0.503- 7 1.65 8 1.65
5 0.337 0.211 0.586- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.613 0.294 0.455- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.290 0.515 0.647- 13 1.48 14 1.50 3 1.65 4 1.65
8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.342 0.105 0.690- 5 1.49
10 0.228 0.188 0.486- 5 1.49
11 0.662 0.236 0.327- 6 1.49
12 0.716 0.282 0.562- 6 1.49
13 0.144 0.542 0.647- 7 1.48
14 0.363 0.584 0.759- 7 1.50
15 0.338 0.927 0.498- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.575 0.694 0.505- 8 1.49
18 0.309 0.879 0.549- 15 0.75
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)
0.479476580 0.211507000 0.501732370
0.581630260 0.453012200 0.430211590
0.314292090 0.353358940 0.663859170
0.349798130 0.569111060 0.502719910
0.337214570 0.211212310 0.585613060
0.613169810 0.293734900 0.455030370
0.290073440 0.515484380 0.647181830
0.496716260 0.592573130 0.430349060
0.341737390 0.105385530 0.689811650
0.228249860 0.188448470 0.486022830
0.662016620 0.235600720 0.327156500
0.715702380 0.281599140 0.562018420
0.144018190 0.541898830 0.647400890
0.362804480 0.583555050 0.758666400
0.337905250 0.926529350 0.497641110
0.470643910 0.636303770 0.291446530
0.575313810 0.693860630 0.505357530
0.309322760 0.879342450 0.548838490
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)
0.47947658 0.21150700 0.50173237
0.58163026 0.45301220 0.43021159
0.31429209 0.35335894 0.66385917
0.34979813 0.56911106 0.50271991
0.33721457 0.21121231 0.58561306
0.61316981 0.29373490 0.45503037
0.29007344 0.51548438 0.64718183
0.49671626 0.59257313 0.43034906
0.34173739 0.10538553 0.68981165
0.22824986 0.18844847 0.48602283
0.66201662 0.23560072 0.32715650
0.71570238 0.28159914 0.56201842
0.14401819 0.54189883 0.64740089
0.36280448 0.58355505 0.75866640
0.33790525 0.92652935 0.49764111
0.47064391 0.63630377 0.29144653
0.57531381 0.69386063 0.50535753
0.30932276 0.87934245 0.54883849
position of ions in cartesian coordinates (Angst):
4.79476580 2.11507000 5.01732370
5.81630260 4.53012200 4.30211590
3.14292090 3.53358940 6.63859170
3.49798130 5.69111060 5.02719910
3.37214570 2.11212310 5.85613060
6.13169810 2.93734900 4.55030370
2.90073440 5.15484380 6.47181830
4.96716260 5.92573130 4.30349060
3.41737390 1.05385530 6.89811650
2.28249860 1.88448470 4.86022830
6.62016620 2.35600720 3.27156500
7.15702380 2.81599140 5.62018420
1.44018190 5.41898830 6.47400890
3.62804480 5.83555050 7.58666400
3.37905250 9.26529350 4.97641110
4.70643910 6.36303770 2.91446530
5.75313810 6.93860630 5.05357530
3.09322760 8.79342450 5.48838490
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3713546E+03 (-0.1432044E+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 = 1085.64301529
-Hartree energ DENC = -2877.25269846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10207618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01277667
eigenvalues EBANDS = -269.87535741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.35463027 eV
energy without entropy = 371.34185359 energy(sigma->0) = 371.35037138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3676720E+03 (-0.3562514E+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 = 1085.64301529
-Hartree energ DENC = -2877.25269846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10207618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01094257
eigenvalues EBANDS = -637.54556152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68259205 eV
energy without entropy = 3.67164948 energy(sigma->0) = 3.67894452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001575E+03 (-0.9984223E+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 = 1085.64301529
-Hartree energ DENC = -2877.25269846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10207618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01411423
eigenvalues EBANDS = -737.70619459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47486936 eV
energy without entropy = -96.48898359 energy(sigma->0) = -96.47957411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4701703E+01 (-0.4690230E+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 = 1085.64301529
-Hartree energ DENC = -2877.25269846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10207618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01654439
eigenvalues EBANDS = -742.41032824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17657285 eV
energy without entropy = -101.19311724 energy(sigma->0) = -101.18208765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9260319E-01 (-0.9256126E-01)
number of electron 50.0000128 magnetization
augmentation part 2.7007507 magnetization
Broyden mixing:
rms(total) = 0.22668E+01 rms(broyden)= 0.22659E+01
rms(prec ) = 0.27698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -2877.25269846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10207618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01629146
eigenvalues EBANDS = -742.50267851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26917604 eV
energy without entropy = -101.28546750 energy(sigma->0) = -101.27460653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8645476E+01 (-0.3096704E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1322025 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.13186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -2979.10941968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92398248
PAW double counting = 3152.42954136 -3090.82044815
entropy T*S EENTRO = 0.01722820
eigenvalues EBANDS = -637.34275054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62369985 eV
energy without entropy = -92.64092805 energy(sigma->0) = -92.62944258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8564606E+00 (-0.1708663E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0463839 magnetization
Broyden mixing:
rms(total) = 0.48014E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.58397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1136 1.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3005.44470426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08968063
PAW double counting = 4858.40489066 -4796.92150038
entropy T*S EENTRO = 0.01489481
eigenvalues EBANDS = -612.18866714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76723920 eV
energy without entropy = -91.78213401 energy(sigma->0) = -91.77220414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3759362E+00 (-0.5439600E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0656114 magnetization
Broyden mixing:
rms(total) = 0.16205E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.22146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1909 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3021.07057761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38885712
PAW double counting = 5628.60241977 -5567.13081790
entropy T*S EENTRO = 0.01332216
eigenvalues EBANDS = -597.47267306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39130304 eV
energy without entropy = -91.40462520 energy(sigma->0) = -91.39574376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8304713E-01 (-0.1283197E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0671251 magnetization
Broyden mixing:
rms(total) = 0.42136E-01 rms(broyden)= 0.42116E-01
rms(prec ) = 0.85509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
2.4581 1.0940 1.0940 1.6893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3036.86519868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38964319
PAW double counting = 5924.88758341 -5863.47127587
entropy T*S EENTRO = 0.01311223
eigenvalues EBANDS = -582.54028667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30825591 eV
energy without entropy = -91.32136814 energy(sigma->0) = -91.31262665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9251583E-02 (-0.4380760E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0569480 magnetization
Broyden mixing:
rms(total) = 0.29836E-01 rms(broyden)= 0.29825E-01
rms(prec ) = 0.52941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.5080 2.5080 0.9576 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3046.88716139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78181991
PAW double counting = 5938.83800865 -5877.43494315
entropy T*S EENTRO = 0.01336168
eigenvalues EBANDS = -572.88825651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29900432 eV
energy without entropy = -91.31236601 energy(sigma->0) = -91.30345822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4892335E-02 (-0.1392890E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0647867 magnetization
Broyden mixing:
rms(total) = 0.16044E-01 rms(broyden)= 0.16035E-01
rms(prec ) = 0.30741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
2.8133 1.9833 1.9833 0.9458 1.1456 1.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3048.15732542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67913366
PAW double counting = 5851.01759299 -5789.56555623
entropy T*S EENTRO = 0.01338906
eigenvalues EBANDS = -571.56929720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30389666 eV
energy without entropy = -91.31728572 energy(sigma->0) = -91.30835968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2924141E-02 (-0.2856157E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0641931 magnetization
Broyden mixing:
rms(total) = 0.10156E-01 rms(broyden)= 0.10155E-01
rms(prec ) = 0.18597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
3.7677 2.5098 2.1525 1.1541 1.1541 0.9424 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3051.20955567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78942495
PAW double counting = 5877.84491882 -5816.39325594
entropy T*S EENTRO = 0.01332611
eigenvalues EBANDS = -568.62984556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30682080 eV
energy without entropy = -91.32014691 energy(sigma->0) = -91.31126284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3730316E-02 (-0.1947353E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0614669 magnetization
Broyden mixing:
rms(total) = 0.49663E-02 rms(broyden)= 0.49621E-02
rms(prec ) = 0.91740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
3.9275 2.3471 2.3471 0.9470 1.2125 1.2125 1.1749 1.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.00209135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81198600
PAW double counting = 5878.64157202 -5817.19076030
entropy T*S EENTRO = 0.01336133
eigenvalues EBANDS = -566.86278530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31055112 eV
energy without entropy = -91.32391245 energy(sigma->0) = -91.31500489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.3631634E-02 (-0.1047637E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0632377 magnetization
Broyden mixing:
rms(total) = 0.42414E-02 rms(broyden)= 0.42390E-02
rms(prec ) = 0.65233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
5.5273 2.6103 2.4189 1.6972 1.1122 1.1122 0.9038 1.0006 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.24542660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79933569
PAW double counting = 5878.50924929 -5817.05672749
entropy T*S EENTRO = 0.01347523
eigenvalues EBANDS = -566.61225535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31418275 eV
energy without entropy = -91.32765798 energy(sigma->0) = -91.31867449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1205694E-02 (-0.2974099E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0621714 magnetization
Broyden mixing:
rms(total) = 0.30676E-02 rms(broyden)= 0.30665E-02
rms(prec ) = 0.45347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
5.8794 2.7319 2.0705 2.0705 1.1308 1.1308 0.9310 0.9310 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.55407231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80758175
PAW double counting = 5882.44383863 -5820.99471683
entropy T*S EENTRO = 0.01346176
eigenvalues EBANDS = -566.30964792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31538844 eV
energy without entropy = -91.32885020 energy(sigma->0) = -91.31987570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.6614937E-03 (-0.1699577E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0620740 magnetization
Broyden mixing:
rms(total) = 0.11438E-02 rms(broyden)= 0.11415E-02
rms(prec ) = 0.22928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
6.7929 3.1729 2.5340 1.9076 1.2838 1.1647 1.1647 0.9904 0.9500 0.9789
0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.48989980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80103069
PAW double counting = 5879.79315091 -5818.34266545
entropy T*S EENTRO = 0.01341704
eigenvalues EBANDS = -566.36924981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31604994 eV
energy without entropy = -91.32946698 energy(sigma->0) = -91.32052229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.9053789E-03 (-0.1013903E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0621261 magnetization
Broyden mixing:
rms(total) = 0.14051E-02 rms(broyden)= 0.14048E-02
rms(prec ) = 0.18475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9647
7.0484 3.3628 2.5177 2.1107 1.6110 1.1425 1.1425 0.9432 0.9432 0.8992
0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.49200013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80054233
PAW double counting = 5880.49145397 -5819.04082361
entropy T*S EENTRO = 0.01340911
eigenvalues EBANDS = -566.36770347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31695532 eV
energy without entropy = -91.33036443 energy(sigma->0) = -91.32142502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1978937E-03 (-0.1218195E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0622318 magnetization
Broyden mixing:
rms(total) = 0.10178E-02 rms(broyden)= 0.10178E-02
rms(prec ) = 0.13319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0866
7.4610 4.1909 2.5901 2.5901 1.7542 1.0240 1.0240 1.1777 1.1777 1.1372
1.1372 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.45031068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79764479
PAW double counting = 5878.46244892 -5817.01118390
entropy T*S EENTRO = 0.01341624
eigenvalues EBANDS = -566.40733506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31715321 eV
energy without entropy = -91.33056945 energy(sigma->0) = -91.32162529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1739568E-03 (-0.4632263E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0620963 magnetization
Broyden mixing:
rms(total) = 0.51762E-03 rms(broyden)= 0.51660E-03
rms(prec ) = 0.67301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.4954 4.3579 2.5796 2.5796 1.8519 1.0342 1.0342 1.1672 1.1672 1.1060
1.1060 0.9362 0.9362 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.44228265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79766691
PAW double counting = 5878.49239997 -5817.04134541
entropy T*S EENTRO = 0.01343619
eigenvalues EBANDS = -566.41536867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31732717 eV
energy without entropy = -91.33076336 energy(sigma->0) = -91.32180590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7605805E-05 (-0.3797231E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0620963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.64301529
-Hartree energ DENC = -3053.44491519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79797283
PAW double counting = 5878.63880505 -5817.18778238
entropy T*S EENTRO = 0.01343129
eigenvalues EBANDS = -566.41301284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31733477 eV
energy without entropy = -91.33076606 energy(sigma->0) = -91.32181187
--------------------------------------------------------------------------------------------------------
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 -79.6855 2 -79.7351 3 -79.7268 4 -79.6837 5 -93.1376
6 -93.1293 7 -93.1897 8 -93.1371 9 -39.6447 10 -39.6297
11 -39.6247 12 -39.5988 13 -39.7654 14 -39.7204 15 -40.5217
16 -39.7261 17 -39.6647 18 -40.5158
E-fermi : -5.6760 XC(G=0): -2.5770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3056 2.00000
2 -23.8004 2.00000
3 -23.7516 2.00000
4 -23.2289 2.00000
5 -14.2919 2.00000
6 -13.1572 2.00000
7 -12.9706 2.00000
8 -11.0730 2.00000
9 -10.3079 2.00000
10 -9.5923 2.00000
11 -9.3244 2.00000
12 -9.2617 2.00000
13 -9.1812 2.00000
14 -9.0205 2.00000
15 -8.7097 2.00000
16 -8.6428 2.00000
17 -8.1558 2.00000
18 -7.5766 2.00000
19 -7.5097 2.00000
20 -7.2366 2.00000
21 -7.0681 2.00000
22 -6.8330 2.00000
23 -6.1975 2.00141
24 -6.1567 2.00353
25 -5.8392 1.98795
26 0.1713 0.00000
27 0.3622 0.00000
28 0.5508 0.00000
29 0.5906 0.00000
30 0.7872 0.00000
31 1.2212 0.00000
32 1.3738 0.00000
33 1.5103 0.00000
34 1.5831 0.00000
35 1.8435 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.8009 2.00000
3 -23.7520 2.00000
4 -23.2293 2.00000
5 -14.2922 2.00000
6 -13.1575 2.00000
7 -12.9710 2.00000
8 -11.0735 2.00000
9 -10.3064 2.00000
10 -9.5937 2.00000
11 -9.3247 2.00000
12 -9.2625 2.00000
13 -9.1831 2.00000
14 -9.0208 2.00000
15 -8.7088 2.00000
16 -8.6440 2.00000
17 -8.1560 2.00000
18 -7.5778 2.00000
19 -7.5108 2.00000
20 -7.2372 2.00000
21 -7.0691 2.00000
22 -6.8340 2.00000
23 -6.1970 2.00143
24 -6.1557 2.00360
25 -5.8447 2.00080
26 0.3098 0.00000
27 0.3297 0.00000
28 0.5419 0.00000
29 0.7588 0.00000
30 0.7677 0.00000
31 0.9228 0.00000
32 1.3399 0.00000
33 1.4712 0.00000
34 1.5475 0.00000
35 1.7837 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.8008 2.00000
3 -23.7521 2.00000
4 -23.2293 2.00000
5 -14.2916 2.00000
6 -13.1582 2.00000
7 -12.9725 2.00000
8 -11.0721 2.00000
9 -10.2446 2.00000
10 -9.6810 2.00000
11 -9.4622 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.039 -0.017 0.002 0.050 0.021 -0.003
-16.762 20.568 0.050 0.022 -0.003 -0.063 -0.027 0.003
-0.039 0.050 -10.247 0.013 -0.038 12.658 -0.017 0.050
-0.017 0.022 0.013 -10.248 0.062 -0.017 12.659 -0.083
0.002 -0.003 -0.038 0.062 -10.348 0.050 -0.083 12.792
0.050 -0.063 12.658 -0.017 0.050 -15.555 0.023 -0.068
0.021 -0.027 -0.017 12.659 -0.083 0.023 -15.556 0.112
-0.003 0.003 0.050 -0.083 12.792 -0.068 0.112 -15.735
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.139 0.056 -0.005 0.056 0.023 -0.002
0.575 0.139 0.128 0.055 -0.008 0.026 0.011 -0.001
0.139 0.128 2.259 -0.027 0.076 0.277 -0.018 0.052
0.056 0.055 -0.027 2.287 -0.116 -0.018 0.283 -0.085
-0.005 -0.008 0.076 -0.116 2.473 0.051 -0.085 0.418
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0.023 0.011 -0.018 0.283 -0.085 -0.005 0.041 -0.024
-0.002 -0.001 0.052 -0.085 0.418 0.015 -0.024 0.079
------------------------ 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 271.78226 1253.32585 -439.46712 -111.30135 -150.91506 -674.01486
Hartree 939.93336 1698.42577 415.09577 -76.54152 -94.43297 -438.67064
E(xc) -204.48644 -203.93470 -204.84582 -0.04855 -0.18748 -0.60515
Local -1788.43162 -3509.61661 -566.81023 186.05804 237.61652 1089.71952
n-local 14.74667 13.96915 15.30349 0.12289 0.26578 0.95386
augment 7.55042 6.98148 8.02318 0.06165 0.21045 0.70509
Kinetic 748.11695 730.67732 761.81814 1.38413 7.90537 21.99335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2553306 -2.6386849 -3.3495302 -0.2647066 0.4626118 0.0811736
in kB -5.2156168 -4.2276411 -5.3665413 -0.4241070 0.7411861 0.1300546
external PRESSURE = -4.9365998 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
-----------------------------------------------------------------------------------------------
-.435E+02 0.183E+03 0.497E+02 0.443E+02 -.199E+03 -.566E+02 -.107E+01 0.161E+02 0.703E+01 -.479E-03 -.106E-02 0.266E-03
-.167E+03 -.539E+02 0.966E+02 0.178E+03 0.572E+02 -.101E+03 -.108E+02 -.349E+01 0.487E+01 -.304E-03 0.323E-03 -.112E-03
0.942E+02 0.440E+02 -.187E+03 -.939E+02 -.475E+02 0.206E+03 -.250E+00 0.378E+01 -.188E+02 0.478E-03 -.115E-05 0.138E-02
0.126E+03 -.138E+03 0.738E+02 -.143E+03 0.144E+03 -.878E+02 0.167E+02 -.568E+01 0.141E+02 -.104E-02 -.244E-06 0.269E-03
0.104E+03 0.142E+03 -.269E+02 -.107E+03 -.145E+03 0.273E+02 0.268E+01 0.228E+01 -.561E+00 -.252E-03 0.175E-02 0.140E-02
-.166E+03 0.792E+02 0.429E+02 0.169E+03 -.811E+02 -.430E+02 -.321E+01 0.196E+01 0.608E-01 0.212E-03 -.169E-02 0.268E-03
0.104E+03 -.995E+02 -.126E+03 -.105E+03 0.102E+03 0.128E+03 0.141E+01 -.205E+01 -.198E+01 0.339E-03 -.202E-02 0.448E-03
-.605E+02 -.153E+03 0.858E+02 0.616E+02 0.156E+03 -.868E+02 -.131E+01 -.307E+01 0.115E+01 -.104E-02 0.172E-02 -.877E-05
0.728E+01 0.376E+02 -.365E+02 -.716E+01 -.398E+02 0.387E+02 -.952E-01 0.229E+01 -.225E+01 -.190E-04 -.118E-03 0.186E-03
0.429E+02 0.201E+02 0.274E+02 -.452E+02 -.205E+02 -.294E+02 0.228E+01 0.484E+00 0.210E+01 -.152E-03 0.188E-04 -.587E-04
-.280E+02 0.235E+02 0.420E+02 0.290E+02 -.247E+02 -.447E+02 -.106E+01 0.124E+01 0.274E+01 0.165E-03 -.269E-03 -.350E-03
-.447E+02 0.115E+02 -.276E+02 0.469E+02 -.117E+02 0.299E+02 -.219E+01 0.272E+00 -.229E+01 0.233E-03 -.899E-04 0.293E-03
0.502E+02 -.162E+02 -.117E+02 -.534E+02 0.168E+02 0.117E+02 0.317E+01 -.559E+00 0.634E-02 -.113E-03 -.650E-04 0.120E-03
-.984E+01 -.277E+02 -.466E+02 0.113E+02 0.290E+02 0.489E+02 -.153E+01 -.142E+01 -.234E+01 0.720E-04 0.691E-04 0.176E-03
0.169E+00 -.641E+01 0.182E+02 0.172E+01 0.943E+01 -.216E+02 -.191E+01 -.312E+01 0.343E+01 0.200E-03 0.445E-04 -.656E-04
0.190E+01 -.246E+02 0.492E+02 -.250E+01 0.256E+02 -.524E+02 0.575E+00 -.965E+00 0.304E+01 -.405E-04 0.238E-03 -.276E-03
-.315E+02 -.396E+02 -.136E+02 0.332E+02 0.418E+02 0.153E+02 -.170E+01 -.218E+01 -.160E+01 -.322E-04 0.351E-03 0.100E-03
0.169E+02 0.912E+01 -.150E+02 -.188E+02 -.122E+02 0.183E+02 0.191E+01 0.316E+01 -.342E+01 0.698E-04 -.149E-03 0.203E-03
-----------------------------------------------------------------------------------------------
-.362E+01 -.902E+01 -.534E+01 0.533E-13 0.231E-13 0.711E-14 0.359E+01 0.899E+01 0.531E+01 -.170E-02 -.956E-03 0.423E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79477 2.11507 5.01732 -0.268724 -0.030405 0.111134
5.81630 4.53012 4.30212 0.113633 -0.204208 -0.020877
3.14292 3.53359 6.63859 -0.018866 0.258759 0.047424
3.49798 5.69111 5.02720 0.074894 0.023037 0.092945
3.37215 2.11212 5.85613 0.131862 -0.134806 -0.149501
6.13170 2.93735 4.55030 0.105895 0.084010 -0.070648
2.90073 5.15484 6.47182 0.119540 -0.053032 -0.107996
4.96716 5.92573 4.30349 -0.185653 -0.017926 0.140096
3.41737 1.05386 6.89812 0.024794 0.047931 -0.035315
2.28250 1.88448 4.86023 0.029142 0.005853 0.086252
6.62017 2.35601 3.27157 -0.047907 -0.006856 0.008561
7.15702 2.81599 5.62018 0.037113 0.050645 0.027968
1.44018 5.41899 6.47401 -0.006592 0.056501 0.024316
3.62804 5.83555 7.58666 -0.101047 -0.051422 -0.044398
3.37905 9.26529 4.97641 -0.022202 -0.094648 0.003327
4.70644 6.36304 2.91447 -0.024369 -0.002946 -0.103990
5.75314 6.93861 5.05358 0.012583 0.043225 0.059583
3.09323 8.79342 5.48838 0.025905 0.026290 -0.068881
-----------------------------------------------------------------------------------
total drift: -0.023927 -0.033371 -0.030611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3173347731 eV
energy without entropy= -91.3307660609 energy(sigma->0) = -91.32181187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.232 2.986 0.004 4.222
3 1.236 2.974 0.005 4.215
4 1.239 2.961 0.005 4.205
5 0.673 0.952 0.305 1.929
6 0.670 0.955 0.310 1.935
7 0.673 0.952 0.300 1.925
8 0.673 0.958 0.307 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
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): 149.711
User time (sec): 148.963
System time (sec): 0.748
Elapsed time (sec): 149.888
Maximum memory used (kb): 891992.
Average memory used (kb): N/A
Minor page faults: 165544
Major page faults: 0
Voluntary context switches: 2330