iterations/neb0_image02_iter166_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 04:13:58
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 0.464 0.252 0.489- 6 1.64 5 1.64
2 0.529 0.485 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.689- 5 1.64 7 1.65
4 0.268 0.617 0.601- 18 0.96 7 1.66
5 0.329 0.240 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.252 0.508 0.725- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.550 0.648 0.363- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.491- 5 1.49
11 0.649 0.266 0.319- 6 1.48
12 0.685 0.372 0.539- 6 1.49
13 0.106 0.492 0.741- 7 1.48
14 0.319 0.557 0.849- 7 1.49
15 0.421 0.712 0.322- 8 1.49
16 0.657 0.682 0.266- 8 1.49
17 0.589 0.701 0.497- 8 1.50
18 0.340 0.681 0.601- 4 0.96
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)
0.464026140 0.251988850 0.489496570
0.529253410 0.484770000 0.370400390
0.319362840 0.362343790 0.689391930
0.267866290 0.617467860 0.601257140
0.328609550 0.239634190 0.581047750
0.586525600 0.343052160 0.430166910
0.252367510 0.508479040 0.725410820
0.549752080 0.648047920 0.363164330
0.336493560 0.111501630 0.655998560
0.210525500 0.242567460 0.490520430
0.648522830 0.266324300 0.319464980
0.684612010 0.371913630 0.538738540
0.106138040 0.491728780 0.741254900
0.319423590 0.556942850 0.849357930
0.420938370 0.711597260 0.321970740
0.656730920 0.682217240 0.265509420
0.588746260 0.701350370 0.497324030
0.340191590 0.680590610 0.600582800
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)
0.46402614 0.25198885 0.48949657
0.52925341 0.48477000 0.37040039
0.31936284 0.36234379 0.68939193
0.26786629 0.61746786 0.60125714
0.32860955 0.23963419 0.58104775
0.58652560 0.34305216 0.43016691
0.25236751 0.50847904 0.72541082
0.54975208 0.64804792 0.36316433
0.33649356 0.11150163 0.65599856
0.21052550 0.24256746 0.49052043
0.64852283 0.26632430 0.31946498
0.68461201 0.37191363 0.53873854
0.10613804 0.49172878 0.74125490
0.31942359 0.55694285 0.84935793
0.42093837 0.71159726 0.32197074
0.65673092 0.68221724 0.26550942
0.58874626 0.70135037 0.49732403
0.34019159 0.68059061 0.60058280
position of ions in cartesian coordinates (Angst):
4.64026140 2.51988850 4.89496570
5.29253410 4.84770000 3.70400390
3.19362840 3.62343790 6.89391930
2.67866290 6.17467860 6.01257140
3.28609550 2.39634190 5.81047750
5.86525600 3.43052160 4.30166910
2.52367510 5.08479040 7.25410820
5.49752080 6.48047920 3.63164330
3.36493560 1.11501630 6.55998560
2.10525500 2.42567460 4.90520430
6.48522830 2.66324300 3.19464980
6.84612010 3.71913630 5.38738540
1.06138040 4.91728780 7.41254900
3.19423590 5.56942850 8.49357930
4.20938370 7.11597260 3.21970740
6.56730920 6.82217240 2.65509420
5.88746260 7.01350370 4.97324030
3.40191590 6.80590610 6.00582800
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4071 (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) : 0.3640579E+03 (-0.1433176E+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 = 863.32485159
-Hartree energ DENC = -2657.36703851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85556426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00929496
eigenvalues EBANDS = -274.48957039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.05791990 eV
energy without entropy = 364.04862494 energy(sigma->0) = 364.05482158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3621754E+03 (-0.3501256E+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 = 863.32485159
-Hartree energ DENC = -2657.36703851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85556426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00900992
eigenvalues EBANDS = -636.66471382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.88249143 eV
energy without entropy = 1.87348151 energy(sigma->0) = 1.87948813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9751833E+02 (-0.9718037E+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 = 863.32485159
-Hartree energ DENC = -2657.36703851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85556426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02086184
eigenvalues EBANDS = -734.19489320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63583602 eV
energy without entropy = -95.65669786 energy(sigma->0) = -95.64278997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4608799E+01 (-0.4598060E+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 = 863.32485159
-Hartree energ DENC = -2657.36703851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85556426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665686
eigenvalues EBANDS = -738.80948705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24463486 eV
energy without entropy = -100.27129172 energy(sigma->0) = -100.25352048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9113011E-01 (-0.9109984E-01)
number of electron 50.0000200 magnetization
augmentation part 2.6742806 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2657.36703851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85556426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624525
eigenvalues EBANDS = -738.90020555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33576497 eV
energy without entropy = -100.36201021 energy(sigma->0) = -100.34451338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8658311E+01 (-0.3098034E+01)
number of electron 50.0000176 magnetization
augmentation part 2.1118830 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2760.58421616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63555447
PAW double counting = 3105.23929309 -3043.65803813
entropy T*S EENTRO = 0.02301528
eigenvalues EBANDS = -632.29306513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67745380 eV
energy without entropy = -91.70046907 energy(sigma->0) = -91.68512556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8173347E+00 (-0.1855796E+00)
number of electron 50.0000173 magnetization
augmentation part 2.0228841 magnetization
Broyden mixing:
rms(total) = 0.48443E+00 rms(broyden)= 0.48436E+00
rms(prec ) = 0.59095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.1474 1.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2786.94416017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73752173
PAW double counting = 4737.72102528 -4676.25214496
entropy T*S EENTRO = 0.02151321
eigenvalues EBANDS = -607.10387699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86011912 eV
energy without entropy = -90.88163232 energy(sigma->0) = -90.86729019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3812128E+00 (-0.5547350E-01)
number of electron 50.0000173 magnetization
augmentation part 2.0468692 magnetization
Broyden mixing:
rms(total) = 0.16987E+00 rms(broyden)= 0.16985E+00
rms(prec ) = 0.23109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2026 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2801.68621753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96034231
PAW double counting = 5441.41292765 -5379.94426546
entropy T*S EENTRO = 0.02050949
eigenvalues EBANDS = -593.20220560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47890635 eV
energy without entropy = -90.49941585 energy(sigma->0) = -90.48574285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8740294E-01 (-0.1382536E-01)
number of electron 50.0000173 magnetization
augmentation part 2.0501965 magnetization
Broyden mixing:
rms(total) = 0.43099E-01 rms(broyden)= 0.43076E-01
rms(prec ) = 0.85668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.3863 1.1065 1.1065 1.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2817.83516811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00470908
PAW double counting = 5755.04750815 -5693.63604313
entropy T*S EENTRO = 0.02010281
eigenvalues EBANDS = -577.95261501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39150342 eV
energy without entropy = -90.41160623 energy(sigma->0) = -90.39820435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5640691E-02 (-0.4960548E-02)
number of electron 50.0000172 magnetization
augmentation part 2.0391157 magnetization
Broyden mixing:
rms(total) = 0.32985E-01 rms(broyden)= 0.32970E-01
rms(prec ) = 0.55007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.2601 2.2601 0.9200 1.1224 1.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2826.75639789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38201426
PAW double counting = 5792.62564599 -5731.22919498
entropy T*S EENTRO = 0.01974440
eigenvalues EBANDS = -569.38767730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38586273 eV
energy without entropy = -90.40560712 energy(sigma->0) = -90.39244419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3505847E-02 (-0.7590367E-03)
number of electron 50.0000172 magnetization
augmentation part 2.0418267 magnetization
Broyden mixing:
rms(total) = 0.13172E-01 rms(broyden)= 0.13170E-01
rms(prec ) = 0.32252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.6714 1.9525 1.0427 1.1600 1.2290 1.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2827.38249217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31354763
PAW double counting = 5737.80209952 -5676.37126970
entropy T*S EENTRO = 0.01970819
eigenvalues EBANDS = -568.73096482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38936857 eV
energy without entropy = -90.40907676 energy(sigma->0) = -90.39593797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3207183E-02 (-0.7518366E-03)
number of electron 50.0000172 magnetization
augmentation part 2.0461191 magnetization
Broyden mixing:
rms(total) = 0.13780E-01 rms(broyden)= 0.13770E-01
rms(prec ) = 0.24171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.6258 2.6258 0.9613 1.1349 1.1349 1.0598 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2829.88635243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38877714
PAW double counting = 5737.84359574 -5676.39982366
entropy T*S EENTRO = 0.01949423
eigenvalues EBANDS = -566.31826955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39257576 eV
energy without entropy = -90.41206998 energy(sigma->0) = -90.39907383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2492308E-02 (-0.2004635E-03)
number of electron 50.0000172 magnetization
augmentation part 2.0442824 magnetization
Broyden mixing:
rms(total) = 0.81803E-02 rms(broyden)= 0.81783E-02
rms(prec ) = 0.15417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
3.3133 2.5488 2.0457 0.9291 1.0874 1.0874 1.0660 1.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2830.81089757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37930717
PAW double counting = 5719.79041448 -5658.34470722
entropy T*S EENTRO = 0.01946724
eigenvalues EBANDS = -565.38865495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39506806 eV
energy without entropy = -90.41453530 energy(sigma->0) = -90.40155714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3199539E-02 (-0.1421476E-03)
number of electron 50.0000172 magnetization
augmentation part 2.0429169 magnetization
Broyden mixing:
rms(total) = 0.68814E-02 rms(broyden)= 0.68787E-02
rms(prec ) = 0.10268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
4.2974 2.4244 2.4244 1.1449 1.1449 1.0560 0.8885 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.34570625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41962134
PAW double counting = 5730.35713276 -5668.91178899
entropy T*S EENTRO = 0.01934783
eigenvalues EBANDS = -563.89687707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39826760 eV
energy without entropy = -90.41761543 energy(sigma->0) = -90.40471688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1922738E-02 (-0.3469208E-04)
number of electron 50.0000172 magnetization
augmentation part 2.0419879 magnetization
Broyden mixing:
rms(total) = 0.52474E-02 rms(broyden)= 0.52465E-02
rms(prec ) = 0.75621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
5.1597 2.6881 2.3471 1.4584 1.0559 1.0559 1.0782 1.0782 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.86250399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43342794
PAW double counting = 5734.15998254 -5672.71701732
entropy T*S EENTRO = 0.01930643
eigenvalues EBANDS = -563.39338871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40019034 eV
energy without entropy = -90.41949677 energy(sigma->0) = -90.40662582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1533395E-02 (-0.1054098E-03)
number of electron 50.0000172 magnetization
augmentation part 2.0443355 magnetization
Broyden mixing:
rms(total) = 0.40479E-02 rms(broyden)= 0.40424E-02
rms(prec ) = 0.55360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
5.8673 2.8198 2.6026 1.7719 1.0160 1.0160 1.1347 1.1347 1.0697 0.9468
0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.72774723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41369402
PAW double counting = 5726.84824813 -5665.40001577
entropy T*S EENTRO = 0.01931608
eigenvalues EBANDS = -563.51522174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40172374 eV
energy without entropy = -90.42103981 energy(sigma->0) = -90.40816243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7337406E-03 (-0.1621356E-04)
number of electron 50.0000172 magnetization
augmentation part 2.0440687 magnetization
Broyden mixing:
rms(total) = 0.26455E-02 rms(broyden)= 0.26453E-02
rms(prec ) = 0.33161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
6.3007 2.9890 2.3482 2.2401 1.0360 1.0360 1.1618 1.1618 1.0142 1.0142
0.9982 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.82472799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41573235
PAW double counting = 5729.80191603 -5668.35502673
entropy T*S EENTRO = 0.01932185
eigenvalues EBANDS = -563.41967576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40245748 eV
energy without entropy = -90.42177933 energy(sigma->0) = -90.40889809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3122253E-03 (-0.8691541E-05)
number of electron 50.0000172 magnetization
augmentation part 2.0438929 magnetization
Broyden mixing:
rms(total) = 0.10444E-02 rms(broyden)= 0.10434E-02
rms(prec ) = 0.14154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
6.9668 3.4742 2.4128 2.4128 1.5800 1.0488 1.0488 1.1812 1.1812 1.0448
1.0448 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.76774353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41184237
PAW double counting = 5730.37941439 -5668.93203519
entropy T*S EENTRO = 0.01930152
eigenvalues EBANDS = -563.47355204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40276970 eV
energy without entropy = -90.42207123 energy(sigma->0) = -90.40920354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1556026E-03 (-0.4343768E-05)
number of electron 50.0000172 magnetization
augmentation part 2.0433872 magnetization
Broyden mixing:
rms(total) = 0.72857E-03 rms(broyden)= 0.72746E-03
rms(prec ) = 0.94491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
7.3159 4.0028 2.6342 2.1847 1.5817 1.0555 1.0555 1.1736 1.1736 1.1183
1.1183 0.9688 0.8747 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.81743786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41507853
PAW double counting = 5732.66648581 -5671.21997826
entropy T*S EENTRO = 0.01929174
eigenvalues EBANDS = -563.42636805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40292530 eV
energy without entropy = -90.42221704 energy(sigma->0) = -90.40935588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2946486E-04 (-0.4169407E-06)
number of electron 50.0000172 magnetization
augmentation part 2.0434234 magnetization
Broyden mixing:
rms(total) = 0.59448E-03 rms(broyden)= 0.59441E-03
rms(prec ) = 0.75226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.5442 4.0664 2.5287 2.1930 2.1930 1.0616 1.0616 1.2132 1.2132 1.3434
1.1676 1.1676 0.9084 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.80542092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41441244
PAW double counting = 5732.15171603 -5670.70509858
entropy T*S EENTRO = 0.01930314
eigenvalues EBANDS = -563.43786967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40295477 eV
energy without entropy = -90.42225791 energy(sigma->0) = -90.40938915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5209697E-04 (-0.1007713E-05)
number of electron 50.0000172 magnetization
augmentation part 2.0434936 magnetization
Broyden mixing:
rms(total) = 0.31601E-03 rms(broyden)= 0.31583E-03
rms(prec ) = 0.40620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
7.7245 4.4837 2.7580 2.7580 2.1653 1.5670 1.0579 1.0579 1.0554 1.0554
1.0983 1.0983 0.9189 0.9189 0.8858 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.78887143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41392002
PAW double counting = 5730.90296154 -5669.45627538
entropy T*S EENTRO = 0.01931284
eigenvalues EBANDS = -563.45405724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40300687 eV
energy without entropy = -90.42231970 energy(sigma->0) = -90.40944448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6393603E-05 (-0.4072279E-06)
number of electron 50.0000172 magnetization
augmentation part 2.0434936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.32485159
-Hartree energ DENC = -2832.78309777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41361453
PAW double counting = 5730.85251844 -5669.40571466
entropy T*S EENTRO = 0.01930420
eigenvalues EBANDS = -563.45964078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40301326 eV
energy without entropy = -90.42231746 energy(sigma->0) = -90.40944799
--------------------------------------------------------------------------------------------------------
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 -79.6937 2 -79.6920 3 -79.6490 4 -79.6356 5 -93.0952
6 -93.1029 7 -92.9912 8 -92.8224 9 -39.6678 10 -39.6192
11 -39.6347 12 -39.6390 13 -39.5722 14 -39.6701 15 -39.7505
16 -39.7785 17 -39.8320 18 -44.1015
E-fermi : -5.7929 XC(G=0): -2.6642 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2210 2.00000
2 -24.0215 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.049 0.020 -0.007 -0.061 -0.025 0.009
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-0.016 0.020 0.023 -10.260 0.067 -0.030 12.675 -0.090
0.006 -0.007 -0.044 0.067 -10.335 0.059 -0.090 12.775
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-0.007 0.009 0.059 -0.090 12.775 -0.079 0.121 -15.712
total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.004 0.060 -0.093 0.399 0.017 -0.026 0.073
------------------------ 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 -29.66648 936.97951 -43.99027 -11.61915 -138.14904 -596.36806
Hartree 723.63955 1362.01338 747.14376 -41.80065 -82.20079 -430.47103
E(xc) -204.27077 -203.51151 -204.43155 0.17312 -0.13822 -0.28806
Local -1274.35649 -2850.35080 -1297.03821 66.12364 214.52178 1014.85607
n-local 16.76583 16.61790 15.93761 0.22964 -0.28349 -0.30033
augment 7.28243 6.33571 8.14620 -0.78660 0.30033 0.41659
Kinetic 750.49997 721.42765 763.70704 -12.01114 6.19026 11.90216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5729176 -2.9551183 -2.9923663 0.3088655 0.2408347 -0.2526629
in kB -4.1222702 -4.7346236 -4.7943014 0.4948573 0.3858598 -0.4048107
external PRESSURE = -4.5503984 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.170E+03 0.514E+02 0.451E+02 -.186E+03 -.578E+02 -.235E+01 0.157E+02 0.641E+01 0.340E-04 -.116E-03 0.468E-03
-.172E+02 -.404E+02 0.128E+03 0.187E+01 0.357E+02 -.139E+03 0.154E+02 0.465E+01 0.105E+02 0.972E-03 0.453E-03 0.296E-03
0.175E+02 0.634E+02 -.158E+03 -.646E+01 -.674E+02 0.172E+03 -.110E+02 0.407E+01 -.145E+02 0.878E-04 -.607E-03 0.262E-03
0.106E+03 -.141E+03 0.506E+02 -.135E+03 0.135E+03 -.742E+02 0.287E+02 0.529E+01 0.237E+02 -.724E-03 0.639E-03 -.142E-03
0.101E+03 0.142E+03 -.372E+01 -.103E+03 -.145E+03 0.331E+01 0.275E+01 0.226E+01 0.368E+00 -.828E-03 -.201E-03 0.899E-03
-.159E+03 0.601E+02 0.309E+02 0.163E+03 -.608E+02 -.310E+02 -.388E+01 0.754E+00 0.620E-01 0.114E-02 -.278E-03 0.127E-03
0.846E+02 -.472E+02 -.141E+03 -.867E+02 0.488E+02 0.144E+03 0.210E+01 -.158E+01 -.267E+01 -.728E-04 0.356E-03 -.418E-03
-.439E+02 -.142E+03 0.477E+02 0.445E+02 0.146E+03 -.479E+02 -.691E+00 -.329E+01 0.124E+00 0.851E-04 0.981E-03 0.232E-04
0.595E+01 0.445E+02 -.236E+02 -.577E+01 -.472E+02 0.253E+02 -.166E+00 0.274E+01 -.161E+01 -.770E-04 -.880E-04 0.770E-04
0.442E+02 0.160E+02 0.269E+02 -.468E+02 -.160E+02 -.289E+02 0.250E+01 -.611E-01 0.194E+01 -.773E-04 -.517E-04 0.969E-04
-.307E+02 0.274E+02 0.355E+02 0.321E+02 -.291E+02 -.379E+02 -.134E+01 0.166E+01 0.240E+01 0.790E-04 -.837E-04 -.296E-04
-.442E+02 -.173E+00 -.274E+02 0.462E+02 0.767E+00 0.297E+02 -.207E+01 -.592E+00 -.228E+01 0.826E-04 -.206E-04 0.570E-04
0.490E+02 -.273E+00 -.183E+02 -.523E+02 -.120E+00 0.187E+02 0.319E+01 0.339E+00 -.333E+00 -.565E-04 0.120E-04 0.727E-05
-.960E+01 -.185E+02 -.453E+02 0.110E+02 0.195E+02 0.479E+02 -.140E+01 -.101E+01 -.264E+01 -.205E-05 0.598E-04 0.493E-04
0.244E+02 -.287E+02 0.222E+02 -.270E+02 0.300E+02 -.231E+02 0.269E+01 -.132E+01 0.862E+00 0.337E-04 0.828E-04 0.250E-04
-.300E+02 -.202E+02 0.285E+02 0.323E+02 0.209E+02 -.306E+02 -.225E+01 -.724E+00 0.206E+01 -.127E-04 0.813E-04 -.127E-04
-.216E+02 -.286E+02 -.247E+02 0.225E+02 0.297E+02 0.275E+02 -.841E+00 -.110E+01 -.271E+01 -.283E-04 0.729E-04 0.157E-04
-.577E+02 -.785E+02 -.210E+01 0.645E+02 0.846E+02 0.187E+01 -.638E+01 -.579E+01 0.268E+00 -.477E-03 -.283E-03 0.229E-04
-----------------------------------------------------------------------------------------------
-.249E+02 -.220E+02 -.220E+02 0.711E-13 0.000E+00 -.112E-12 0.249E+02 0.220E+02 0.220E+02 0.157E-03 0.101E-02 0.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64026 2.51989 4.89497 0.041046 -0.007481 -0.011054
5.29253 4.84770 3.70400 0.011309 0.018458 -0.019790
3.19363 3.62344 6.89392 0.028578 0.083008 0.061258
2.67866 6.17468 6.01257 -0.365375 -0.371879 0.128079
3.28610 2.39634 5.81048 -0.015926 -0.015669 -0.040807
5.86526 3.43052 4.30167 0.001000 -0.007234 -0.002079
2.52368 5.08479 7.25411 -0.001758 0.106571 -0.149482
5.49752 6.48048 3.63164 -0.121259 0.023342 -0.020159
3.36494 1.11502 6.55999 0.014371 0.010166 0.016766
2.10526 2.42567 4.90520 -0.037262 -0.001861 -0.013138
6.48523 2.66324 3.19465 0.015202 -0.033003 -0.035318
6.84612 3.71914 5.38739 -0.011587 0.003600 0.021477
1.06138 4.91729 7.41255 -0.080437 -0.052649 0.049312
3.19424 5.56943 8.49358 0.006171 0.008613 -0.039273
4.20938 7.11597 3.21971 0.063287 -0.063305 0.001278
6.56731 6.82217 2.65509 0.037054 0.018795 -0.043247
5.88746 7.01350 4.97324 -0.005070 0.003395 0.059926
3.40192 6.80591 6.00583 0.420657 0.277132 0.036251
-----------------------------------------------------------------------------------
total drift: 0.017611 -0.016745 0.023152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4030132598 eV
energy without entropy= -90.4223174556 energy(sigma->0) = -90.40944799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.974 0.005 4.215
4 1.244 2.951 0.010 4.205
5 0.671 0.959 0.310 1.940
6 0.670 0.960 0.310 1.940
7 0.674 0.959 0.297 1.930
8 0.687 0.980 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.600
User time (sec): 158.816
System time (sec): 0.784
Elapsed time (sec): 159.694
Maximum memory used (kb): 885132.
Average memory used (kb): N/A
Minor page faults: 167085
Major page faults: 0
Voluntary context switches: 2172