iterations/neb0_image07_iter295_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 10:16:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.482 0.203 0.502- 6 1.64 5 1.65
2 0.565 0.450 0.438- 8 1.62 6 1.63
3 0.320 0.361 0.648- 5 1.63 7 1.64
4 0.352 0.592 0.514- 7 1.65 8 1.65
5 0.340 0.212 0.586- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.610 0.294 0.456- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.289 0.522 0.649- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.496 0.598 0.435- 16 1.48 17 1.49 2 1.62 4 1.65
9 0.341 0.115 0.699- 5 1.49
10 0.231 0.180 0.489- 5 1.49
11 0.659 0.246 0.325- 6 1.49
12 0.714 0.286 0.562- 6 1.49
13 0.142 0.543 0.654- 7 1.48
14 0.354 0.581 0.769- 7 1.48
15 0.344 0.898 0.478- 18 0.75
16 0.469 0.637 0.295- 8 1.48
17 0.593 0.691 0.499- 8 1.49
18 0.308 0.863 0.533- 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)
0.482013400 0.203011290 0.502259850
0.564793490 0.450389180 0.438193870
0.320022560 0.360822970 0.648144820
0.352147710 0.592101300 0.514125980
0.339844510 0.211618570 0.585518610
0.609903850 0.294498830 0.456401470
0.289043070 0.522122350 0.649116570
0.496412580 0.597577360 0.434595530
0.341224010 0.114701560 0.698971810
0.231105980 0.180256030 0.488710350
0.659052480 0.246175370 0.324757200
0.714381680 0.286391050 0.562346530
0.142082430 0.542809310 0.653649490
0.353922480 0.580676240 0.768949280
0.343648590 0.898210950 0.477878660
0.469428630 0.636734270 0.294514700
0.592879450 0.691274290 0.499477490
0.308178830 0.863147050 0.533445520
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)
0.48201340 0.20301129 0.50225985
0.56479349 0.45038918 0.43819387
0.32002256 0.36082297 0.64814482
0.35214771 0.59210130 0.51412598
0.33984451 0.21161857 0.58551861
0.60990385 0.29449883 0.45640147
0.28904307 0.52212235 0.64911657
0.49641258 0.59757736 0.43459553
0.34122401 0.11470156 0.69897181
0.23110598 0.18025603 0.48871035
0.65905248 0.24617537 0.32475720
0.71438168 0.28639105 0.56234653
0.14208243 0.54280931 0.65364949
0.35392248 0.58067624 0.76894928
0.34364859 0.89821095 0.47787866
0.46942863 0.63673427 0.29451470
0.59287945 0.69127429 0.49947749
0.30817883 0.86314705 0.53344552
position of ions in cartesian coordinates (Angst):
4.82013400 2.03011290 5.02259850
5.64793490 4.50389180 4.38193870
3.20022560 3.60822970 6.48144820
3.52147710 5.92101300 5.14125980
3.39844510 2.11618570 5.85518610
6.09903850 2.94498830 4.56401470
2.89043070 5.22122350 6.49116570
4.96412580 5.97577360 4.34595530
3.41224010 1.14701560 6.98971810
2.31105980 1.80256030 4.88710350
6.59052480 2.46175370 3.24757200
7.14381680 2.86391050 5.62346530
1.42082430 5.42809310 6.53649490
3.53922480 5.80676240 7.68949280
3.43648590 8.98210950 4.77878660
4.69428630 6.36734270 2.94514700
5.92879450 6.91274290 4.99477490
3.08178830 8.63147050 5.33445520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4059 (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) : 0.3732324E+03 (-0.1432801E+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 = 1110.95271289
-Hartree energ DENC = -2900.32462131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18588634
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00620669
eigenvalues EBANDS = -270.31264248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.23236011 eV
energy without entropy = 373.22615343 energy(sigma->0) = 373.23029122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3694132E+03 (-0.3584699E+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 = 1110.95271289
-Hartree energ DENC = -2900.32462131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18588634
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00750932
eigenvalues EBANDS = -639.72715956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81914568 eV
energy without entropy = 3.81163635 energy(sigma->0) = 3.81664257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1003963E+03 (-0.1000596E+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 = 1110.95271289
-Hartree energ DENC = -2900.32462131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18588634
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01389141
eigenvalues EBANDS = -740.12982640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.57713908 eV
energy without entropy = -96.59103049 energy(sigma->0) = -96.58176955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4688496E+01 (-0.4676269E+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 = 1110.95271289
-Hartree energ DENC = -2900.32462131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18588634
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01636724
eigenvalues EBANDS = -744.82079848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26563532 eV
energy without entropy = -101.28200257 energy(sigma->0) = -101.27109107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9210581E-01 (-0.9206506E-01)
number of electron 50.0000082 magnetization
augmentation part 2.7129510 magnetization
Broyden mixing:
rms(total) = 0.22883E+01 rms(broyden)= 0.22874E+01
rms(prec ) = 0.27906E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -2900.32462131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18588634
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01612026
eigenvalues EBANDS = -744.91265730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35774113 eV
energy without entropy = -101.37386139 energy(sigma->0) = -101.36311455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8735125E+01 (-0.3107632E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1481981 magnetization
Broyden mixing:
rms(total) = 0.11963E+01 rms(broyden)= 0.11960E+01
rms(prec ) = 0.13292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
1.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3002.96751032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02882444
PAW double counting = 3179.20486625 -3117.61958431
entropy T*S EENTRO = 0.01841629
eigenvalues EBANDS = -638.87549253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62261609 eV
energy without entropy = -92.64103238 energy(sigma->0) = -92.62875486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8845828E+00 (-0.1730308E+00)
number of electron 50.0000068 magnetization
augmentation part 2.0597747 magnetization
Broyden mixing:
rms(total) = 0.47864E+00 rms(broyden)= 0.47857E+00
rms(prec ) = 0.58279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1146 1.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3030.31501046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25701092
PAW double counting = 4938.32948536 -4876.89173252
entropy T*S EENTRO = 0.01578588
eigenvalues EBANDS = -612.72143650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73803325 eV
energy without entropy = -91.75381912 energy(sigma->0) = -91.74329521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3804379E+00 (-0.5265967E-01)
number of electron 50.0000069 magnetization
augmentation part 2.0780230 magnetization
Broyden mixing:
rms(total) = 0.16408E+00 rms(broyden)= 0.16407E+00
rms(prec ) = 0.22420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.2013 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3046.13167225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55730741
PAW double counting = 5711.14333406 -5649.72362482
entropy T*S EENTRO = 0.01403688
eigenvalues EBANDS = -597.80484071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35759533 eV
energy without entropy = -91.37163222 energy(sigma->0) = -91.36227430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8670861E-01 (-0.1320357E-01)
number of electron 50.0000069 magnetization
augmentation part 2.0802199 magnetization
Broyden mixing:
rms(total) = 0.42534E-01 rms(broyden)= 0.42514E-01
rms(prec ) = 0.86878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
2.4592 1.0964 1.0964 1.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3062.11435576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56670689
PAW double counting = 6022.06061336 -5960.69556082
entropy T*S EENTRO = 0.01394232
eigenvalues EBANDS = -582.69009678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27088672 eV
energy without entropy = -91.28482904 energy(sigma->0) = -91.27553416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9528554E-02 (-0.4726052E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0699202 magnetization
Broyden mixing:
rms(total) = 0.30458E-01 rms(broyden)= 0.30447E-01
rms(prec ) = 0.53572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
2.4894 2.4894 0.9608 1.1750 1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3072.52664255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96316145
PAW double counting = 6030.85275905 -5969.50099758
entropy T*S EENTRO = 0.01432998
eigenvalues EBANDS = -572.65183259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26135817 eV
energy without entropy = -91.27568815 energy(sigma->0) = -91.26613483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.5056079E-02 (-0.1505581E-02)
number of electron 50.0000069 magnetization
augmentation part 2.0779655 magnetization
Broyden mixing:
rms(total) = 0.16113E-01 rms(broyden)= 0.16104E-01
rms(prec ) = 0.31363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
2.7927 2.1940 1.6424 0.9495 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3073.50771595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85076850
PAW double counting = 5947.58477732 -5886.18118016
entropy T*S EENTRO = 0.01429511
eigenvalues EBANDS = -571.61522314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26641425 eV
energy without entropy = -91.28070935 energy(sigma->0) = -91.27117928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2481978E-02 (-0.2772958E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0777817 magnetization
Broyden mixing:
rms(total) = 0.11729E-01 rms(broyden)= 0.11729E-01
rms(prec ) = 0.20413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
4.0457 2.5527 2.1099 1.1727 1.1727 0.9474 1.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3076.51215785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95335202
PAW double counting = 5966.98268716 -5905.57926615
entropy T*S EENTRO = 0.01431650
eigenvalues EBANDS = -568.71569197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26889622 eV
energy without entropy = -91.28321272 energy(sigma->0) = -91.27366839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4311837E-02 (-0.3713493E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0732778 magnetization
Broyden mixing:
rms(total) = 0.67400E-02 rms(broyden)= 0.67329E-02
rms(prec ) = 0.10560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
4.2129 2.5287 2.1713 1.1386 1.1386 1.0785 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3078.82004419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99701137
PAW double counting = 5975.93139316 -5914.53281583
entropy T*S EENTRO = 0.01440844
eigenvalues EBANDS = -566.45102509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27320806 eV
energy without entropy = -91.28761651 energy(sigma->0) = -91.27801088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2651696E-02 (-0.8379036E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0750497 magnetization
Broyden mixing:
rms(total) = 0.26404E-02 rms(broyden)= 0.26378E-02
rms(prec ) = 0.53793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
5.8190 2.7472 2.3216 1.6911 0.9532 1.0807 1.0807 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3078.77194721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97828854
PAW double counting = 5972.59480763 -5911.19203219
entropy T*S EENTRO = 0.01442244
eigenvalues EBANDS = -566.48726305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27585976 eV
energy without entropy = -91.29028220 energy(sigma->0) = -91.28066724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2428692E-02 (-0.3392501E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0753626 magnetization
Broyden mixing:
rms(total) = 0.22569E-02 rms(broyden)= 0.22562E-02
rms(prec ) = 0.36028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
6.3733 2.8617 2.2257 2.2257 0.9819 0.9819 1.1703 1.1703 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3079.02528202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97692882
PAW double counting = 5972.45656804 -5911.05547362
entropy T*S EENTRO = 0.01444404
eigenvalues EBANDS = -566.23333779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27828845 eV
energy without entropy = -91.29273249 energy(sigma->0) = -91.28310313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1031012E-02 (-0.1033240E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0755299 magnetization
Broyden mixing:
rms(total) = 0.14522E-02 rms(broyden)= 0.14518E-02
rms(prec ) = 0.21774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1314
7.1133 3.6440 2.6375 2.0966 1.6785 0.9460 0.9460 1.1261 1.1261 1.0656
1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3078.98000239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97053734
PAW double counting = 5971.01228322 -5909.61002059
entropy T*S EENTRO = 0.01443323
eigenvalues EBANDS = -566.27441435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27931946 eV
energy without entropy = -91.29375269 energy(sigma->0) = -91.28413054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5164326E-03 (-0.1263765E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0747980 magnetization
Broyden mixing:
rms(total) = 0.14793E-02 rms(broyden)= 0.14782E-02
rms(prec ) = 0.19104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0592
7.2149 3.7520 2.6299 2.1773 1.6914 1.0509 1.0509 1.1435 1.1435 0.9366
0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3079.04980925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97557430
PAW double counting = 5973.58965554 -5912.18852457
entropy T*S EENTRO = 0.01443326
eigenvalues EBANDS = -566.20902925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27983589 eV
energy without entropy = -91.29426916 energy(sigma->0) = -91.28464698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9582688E-04 (-0.2751943E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0750195 magnetization
Broyden mixing:
rms(total) = 0.28834E-03 rms(broyden)= 0.28728E-03
rms(prec ) = 0.47997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0995
7.5515 4.1647 2.5397 2.5397 1.9217 1.1530 1.1530 1.1711 1.1711 1.0640
0.9598 0.9598 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3079.00466371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97324102
PAW double counting = 5971.51846361 -5910.11708946
entropy T*S EENTRO = 0.01444038
eigenvalues EBANDS = -566.25218763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27993172 eV
energy without entropy = -91.29437210 energy(sigma->0) = -91.28474518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.8761523E-04 (-0.1677206E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0749570 magnetization
Broyden mixing:
rms(total) = 0.39121E-03 rms(broyden)= 0.39089E-03
rms(prec ) = 0.51000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1012
7.7586 4.5438 2.7392 2.5839 1.8919 1.6725 1.0817 1.0817 1.1409 1.1409
0.9505 0.9505 0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3078.99747010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97334095
PAW double counting = 5971.09513031 -5909.69405071
entropy T*S EENTRO = 0.01444177
eigenvalues EBANDS = -566.25927562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28001934 eV
energy without entropy = -91.29446111 energy(sigma->0) = -91.28483326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2754171E-04 (-0.4395670E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0750062 magnetization
Broyden mixing:
rms(total) = 0.39377E-03 rms(broyden)= 0.39372E-03
rms(prec ) = 0.50004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1072
7.8501 4.8228 2.7745 2.7745 1.9710 1.9710 1.1578 1.1578 1.1466 1.1466
1.0345 1.0345 0.9551 0.9551 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3078.98535247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97269187
PAW double counting = 5970.89646843 -5909.49521069
entropy T*S EENTRO = 0.01443946
eigenvalues EBANDS = -566.27094756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28004688 eV
energy without entropy = -91.29448634 energy(sigma->0) = -91.28486003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.8444652E-05 (-0.2324702E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0750062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.95271289
-Hartree energ DENC = -3078.99157923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97299178
PAW double counting = 5971.17712722 -5909.77586194
entropy T*S EENTRO = 0.01443624
eigenvalues EBANDS = -566.26503348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28005532 eV
energy without entropy = -91.29449156 energy(sigma->0) = -91.28486740
--------------------------------------------------------------------------------------------------------
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 -79.6335 2 -79.7245 3 -79.7397 4 -79.6842 5 -93.1113
6 -93.1055 7 -93.1697 8 -93.1116 9 -39.6047 10 -39.5896
11 -39.6429 12 -39.6077 13 -39.7611 14 -39.6797 15 -40.4330
16 -39.6898 17 -39.5933 18 -40.4457
E-fermi : -5.6547 XC(G=0): -2.5831 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3431 2.00000
2 -23.7966 2.00000
3 -23.7734 2.00000
4 -23.2251 2.00000
5 -14.3436 2.00000
6 -13.2914 2.00000
7 -12.9012 2.00000
8 -11.0900 2.00000
9 -10.2857 2.00000
10 -9.5679 2.00000
11 -9.2958 2.00000
12 -9.2151 2.00000
13 -9.1688 2.00000
14 -9.0687 2.00000
15 -8.7139 2.00000
16 -8.6555 2.00000
17 -8.2439 2.00000
18 -7.5704 2.00000
19 -7.3462 2.00000
20 -7.2518 2.00000
21 -7.0825 2.00000
22 -6.8062 2.00000
23 -6.1515 2.00249
24 -6.1119 2.00570
25 -5.8170 1.98585
26 0.1658 0.00000
27 0.3580 0.00000
28 0.5518 0.00000
29 0.6192 0.00000
30 0.8151 0.00000
31 1.3455 0.00000
32 1.3888 0.00000
33 1.5095 0.00000
34 1.5773 0.00000
35 1.8346 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3436 2.00000
2 -23.7971 2.00000
3 -23.7738 2.00000
4 -23.2256 2.00000
5 -14.3438 2.00000
6 -13.2917 2.00000
7 -12.9016 2.00000
8 -11.0907 2.00000
9 -10.2841 2.00000
10 -9.5694 2.00000
11 -9.2955 2.00000
12 -9.2175 2.00000
13 -9.1690 2.00000
14 -9.0695 2.00000
15 -8.7130 2.00000
16 -8.6565 2.00000
17 -8.2440 2.00000
18 -7.5714 2.00000
19 -7.3469 2.00000
20 -7.2529 2.00000
21 -7.0840 2.00000
22 -6.8075 2.00000
23 -6.1482 2.00267
24 -6.1131 2.00557
25 -5.8230 1.99992
26 0.3050 0.00000
27 0.3455 0.00000
28 0.5542 0.00000
29 0.7210 0.00000
30 0.8105 0.00000
31 0.9334 0.00000
32 1.4624 0.00000
33 1.4892 0.00000
34 1.5460 0.00000
35 1.7997 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3435 2.00000
2 -23.7971 2.00000
3 -23.7739 2.00000
4 -23.2256 2.00000
5 -14.3431 2.00000
6 -13.2916 2.00000
7 -12.9039 2.00000
8 -11.0879 2.00000
9 -10.2402 2.00000
10 -9.6122 2.00000
11 -9.4876 2.00000
12 -9.2156 2.00000
13 -9.1206 2.00000
14 -8.8981 2.00000
15 -8.7130 2.00000
16 -8.6567 2.00000
17 -8.2570 2.00000
18 -7.5728 2.00000
19 -7.3477 2.00000
20 -7.2435 2.00000
21 -7.0821 2.00000
22 -6.8422 2.00000
23 -6.1500 2.00257
24 -6.1137 2.00551
25 -5.8149 1.98059
26 0.2470 0.00000
27 0.4103 0.00000
28 0.4890 0.00000
29 0.6599 0.00000
30 0.9499 0.00000
31 1.1400 0.00000
32 1.4263 0.00000
33 1.5459 0.00000
34 1.6346 0.00000
35 1.7947 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3436 2.00000
2 -23.7971 2.00000
3 -23.7739 2.00000
4 -23.2255 2.00000
5 -14.3438 2.00000
6 -13.2917 2.00000
7 -12.9014 2.00000
8 -11.0905 2.00000
9 -10.2855 2.00000
10 -9.5687 2.00000
11 -9.2962 2.00000
12 -9.2155 2.00000
13 -9.1692 2.00000
14 -9.0694 2.00000
15 -8.7145 2.00000
16 -8.6554 2.00000
17 -8.2448 2.00000
18 -7.5713 2.00000
19 -7.3469 2.00000
20 -7.2518 2.00000
21 -7.0829 2.00000
22 -6.8071 2.00000
23 -6.1521 2.00245
24 -6.1137 2.00550
25 -5.8192 1.99118
26 0.2796 0.00000
27 0.4516 0.00000
28 0.5821 0.00000
29 0.6760 0.00000
30 0.7321 0.00000
31 0.8455 0.00000
32 1.4153 0.00000
33 1.5719 0.00000
34 1.6884 0.00000
35 1.8111 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3437 2.00000
2 -23.7971 2.00000
3 -23.7737 2.00000
4 -23.2256 2.00000
5 -14.3431 2.00000
6 -13.2916 2.00000
7 -12.9040 2.00000
8 -11.0878 2.00000
9 -10.2382 2.00000
10 -9.6123 2.00000
11 -9.4884 2.00000
12 -9.2178 2.00000
13 -9.1206 2.00000
14 -8.8972 2.00000
15 -8.7118 2.00000
16 -8.6572 2.00000
17 -8.2567 2.00000
18 -7.5731 2.00000
19 -7.3477 2.00000
20 -7.2438 2.00000
21 -7.0829 2.00000
22 -6.8420 2.00000
23 -6.1462 2.00279
24 -6.1140 2.00547
25 -5.8202 1.99351
26 0.3465 0.00000
27 0.4802 0.00000
28 0.5437 0.00000
29 0.6301 0.00000
30 0.9611 0.00000
31 1.0543 0.00000
32 1.2938 0.00000
33 1.4468 0.00000
34 1.5779 0.00000
35 1.6838 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3435 2.00000
2 -23.7971 2.00000
3 -23.7738 2.00000
4 -23.2255 2.00000
5 -14.3431 2.00000
6 -13.2915 2.00000
7 -12.9039 2.00000
8 -11.0878 2.00000
9 -10.2398 2.00000
10 -9.6123 2.00000
11 -9.4877 2.00000
12 -9.2156 2.00000
13 -9.1209 2.00000
14 -8.8977 2.00000
15 -8.7133 2.00000
16 -8.6563 2.00000
17 -8.2574 2.00000
18 -7.5728 2.00000
19 -7.3475 2.00000
20 -7.2426 2.00000
21 -7.0817 2.00000
22 -6.8420 2.00000
23 -6.1502 2.00256
24 -6.1145 2.00542
25 -5.8164 1.98446
26 0.3462 0.00000
27 0.3850 0.00000
28 0.5812 0.00000
29 0.7207 0.00000
30 0.9423 0.00000
31 1.0456 0.00000
32 1.3750 0.00000
33 1.4302 0.00000
34 1.5479 0.00000
35 1.6434 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3435 2.00000
2 -23.7971 2.00000
3 -23.7738 2.00000
4 -23.2255 2.00000
5 -14.3437 2.00000
6 -13.2917 2.00000
7 -12.9017 2.00000
8 -11.0907 2.00000
9 -10.2838 2.00000
10 -9.5697 2.00000
11 -9.2954 2.00000
12 -9.2175 2.00000
13 -9.1690 2.00000
14 -9.0696 2.00000
15 -8.7131 2.00000
16 -8.6560 2.00000
17 -8.2445 2.00000
18 -7.5713 2.00000
19 -7.3468 2.00000
20 -7.2520 2.00000
21 -7.0834 2.00000
22 -6.8077 2.00000
23 -6.1482 2.00267
24 -6.1138 2.00549
25 -5.8246 2.00327
26 0.3072 0.00000
27 0.3830 0.00000
28 0.6269 0.00000
29 0.7722 0.00000
30 0.8761 0.00000
31 0.9693 0.00000
32 1.1784 0.00000
33 1.5431 0.00000
34 1.6456 0.00000
35 1.7151 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3431 2.00000
2 -23.7969 2.00000
3 -23.7735 2.00000
4 -23.2250 2.00000
5 -14.3430 2.00000
6 -13.2913 2.00000
7 -12.9038 2.00000
8 -11.0875 2.00000
9 -10.2377 2.00000
10 -9.6119 2.00000
11 -9.4880 2.00000
12 -9.2175 2.00000
13 -9.1204 2.00000
14 -8.8966 2.00000
15 -8.7118 2.00000
16 -8.6563 2.00000
17 -8.2569 2.00000
18 -7.5724 2.00000
19 -7.3467 2.00000
20 -7.2423 2.00000
21 -7.0819 2.00000
22 -6.8416 2.00000
23 -6.1458 2.00282
24 -6.1143 2.00544
25 -5.8213 1.99609
26 0.3653 0.00000
27 0.4766 0.00000
28 0.5578 0.00000
29 0.6762 0.00000
30 1.0565 0.00000
31 1.2063 0.00000
32 1.2816 0.00000
33 1.4535 0.00000
34 1.5984 0.00000
35 1.6261 0.00000
--------------------------------------------------------------------------------------------------------
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
13.670 -16.749 -0.047 -0.017 0.005 0.059 0.022 -0.006
-16.749 20.552 0.060 0.022 -0.006 -0.075 -0.028 0.007
-0.047 0.060 -10.241 0.012 -0.036 12.649 -0.016 0.048
-0.017 0.022 0.012 -10.238 0.061 -0.016 12.645 -0.082
0.005 -0.006 -0.036 0.061 -10.334 0.048 -0.082 12.773
0.059 -0.075 12.649 -0.016 0.048 -15.542 0.021 -0.065
0.022 -0.028 -0.016 12.645 -0.082 0.021 -15.536 0.110
-0.006 0.007 0.048 -0.082 12.773 -0.065 0.110 -15.708
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.167 0.057 -0.015 0.068 0.023 -0.007
0.573 0.140 0.153 0.056 -0.016 0.031 0.011 -0.003
0.167 0.153 2.273 -0.025 0.073 0.284 -0.016 0.049
0.057 0.056 -0.025 2.284 -0.114 -0.016 0.283 -0.083
-0.015 -0.016 0.073 -0.114 2.462 0.049 -0.083 0.412
0.068 0.031 0.284 -0.016 0.049 0.040 -0.005 0.014
0.023 0.011 -0.016 0.283 -0.083 -0.005 0.041 -0.023
-0.007 -0.003 0.049 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 225.39572 1381.54506 -495.99008 -143.51598 -128.65818 -687.12611
Hartree 903.84706 1797.73672 377.42960 -94.99472 -79.78312 -444.45940
E(xc) -204.71443 -204.05120 -205.10053 -0.11878 -0.16268 -0.61704
Local -1706.72038 -3734.54212 -474.05893 234.66544 201.92721 1107.84633
n-local 14.92057 13.00479 15.24765 0.63826 0.13790 0.51841
augment 7.62642 7.07243 8.18577 0.08287 0.18547 0.74015
Kinetic 749.31491 730.26437 763.83386 2.81966 6.50363 23.15055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7970667 -1.4368888 -2.9196037 -0.4232525 0.1502215 0.0528831
in kB -4.4813969 -2.3021507 -4.6777228 -0.6781256 0.2406814 0.0847281
external PRESSURE = -3.8204235 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.196E+03 0.483E+02 0.504E+02 -.215E+03 -.554E+02 -.207E+01 0.191E+02 0.718E+01 -.524E-04 0.387E-03 0.264E-03
-.150E+03 -.448E+02 0.966E+02 0.155E+03 0.459E+02 -.995E+02 -.483E+01 -.135E+01 0.289E+01 0.233E-03 0.956E-04 -.124E-03
0.972E+02 0.426E+02 -.163E+03 -.950E+02 -.443E+02 0.175E+03 -.226E+01 0.193E+01 -.124E+02 -.386E-03 -.147E-03 0.159E-03
0.117E+03 -.158E+03 0.526E+02 -.133E+03 0.170E+03 -.636E+02 0.154E+02 -.119E+02 0.111E+02 0.330E-03 0.437E-04 0.426E-03
0.108E+03 0.143E+03 -.364E+02 -.110E+03 -.146E+03 0.365E+02 0.263E+01 0.203E+01 -.284E+00 -.769E-03 -.209E-03 0.442E-03
-.173E+03 0.745E+02 0.472E+02 0.176E+03 -.758E+02 -.476E+02 -.282E+01 0.130E+01 0.327E+00 0.743E-03 0.184E-03 -.229E-03
0.112E+03 -.876E+02 -.131E+03 -.113E+03 0.895E+02 0.134E+03 0.127E+01 -.204E+01 -.272E+01 -.199E-03 0.961E-04 0.496E-03
-.706E+02 -.150E+03 0.919E+02 0.724E+02 0.152E+03 -.934E+02 -.175E+01 -.207E+01 0.164E+01 0.233E-03 0.429E-03 -.243E-03
0.832E+01 0.355E+02 -.388E+02 -.824E+01 -.375E+02 0.411E+02 -.185E-01 0.206E+01 -.241E+01 -.626E-04 -.347E-04 0.292E-04
0.429E+02 0.215E+02 0.259E+02 -.453E+02 -.221E+02 -.280E+02 0.229E+01 0.683E+00 0.207E+01 -.351E-04 -.935E-05 0.492E-04
-.286E+02 0.206E+02 0.435E+02 0.296E+02 -.217E+02 -.463E+02 -.105E+01 0.102E+01 0.284E+01 0.589E-04 -.131E-04 -.661E-04
-.457E+02 0.100E+02 -.270E+02 0.479E+02 -.102E+02 0.292E+02 -.221E+01 0.179E+00 -.225E+01 0.437E-04 0.160E-04 0.171E-04
0.505E+02 -.138E+02 -.130E+02 -.537E+02 0.143E+02 0.130E+02 0.318E+01 -.433E+00 -.129E+00 0.221E-05 -.191E-04 0.874E-04
-.755E+01 -.246E+02 -.494E+02 0.900E+01 0.258E+02 0.521E+02 -.140E+01 -.127E+01 -.259E+01 -.247E-04 0.283E-04 0.584E-04
-.189E+01 -.117E+02 0.209E+02 0.437E+01 0.142E+02 -.248E+02 -.242E+01 -.238E+01 0.381E+01 0.272E-04 -.436E-05 0.241E-04
0.150E+01 -.229E+02 0.505E+02 -.215E+01 0.238E+02 -.536E+02 0.584E+00 -.853E+00 0.307E+01 0.430E-04 0.600E-04 -.527E-04
-.364E+02 -.371E+02 -.107E+02 0.383E+02 0.391E+02 0.121E+02 -.206E+01 -.196E+01 -.135E+01 -.327E-04 0.403E-04 -.400E-04
0.200E+02 -.241E+00 -.152E+02 -.225E+02 -.223E+01 0.191E+02 0.244E+01 0.243E+01 -.380E+01 0.413E-04 0.298E-04 0.298E-04
-----------------------------------------------------------------------------------------------
-.489E+01 -.644E+01 -.695E+01 0.426E-13 -.102E-12 0.355E-13 0.489E+01 0.644E+01 0.697E+01 0.193E-03 0.973E-03 0.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82013 2.03011 5.02260 -0.185551 -0.114070 0.117895
5.64793 4.50389 4.38194 0.249947 -0.242401 -0.079907
3.20023 3.60823 6.48145 -0.126949 0.267098 0.214921
3.52148 5.92101 5.14126 -0.069082 0.055153 0.042138
3.39845 2.11619 5.85519 0.072410 -0.292278 -0.135668
6.09904 2.94499 4.56401 0.089940 0.056098 -0.022440
2.89043 5.22122 6.49117 0.086916 -0.174092 -0.012915
4.96413 5.97577 4.34596 0.020112 0.176284 0.101280
3.41224 1.14702 6.98972 0.064984 0.067391 -0.097161
2.31106 1.80256 4.88710 -0.037969 0.030439 0.035919
6.59052 2.46175 3.24757 0.006210 -0.081790 0.024767
7.14382 2.86391 5.62347 0.022766 0.021198 -0.044853
1.42082 5.42809 6.53649 -0.016259 0.057660 -0.140649
3.53922 5.80676 7.68949 0.056357 0.009476 0.091050
3.43649 8.98211 4.77879 0.057499 0.127235 -0.108804
4.69429 6.36734 2.94515 -0.067955 0.041430 -0.099763
5.92879 6.91274 4.99477 -0.167388 0.034724 0.038015
3.08179 8.63147 5.33446 -0.055988 -0.039554 0.076175
-----------------------------------------------------------------------------------
total drift: -0.008269 -0.001448 0.015102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2800553225 eV
energy without entropy= -91.2944915643 energy(sigma->0) = -91.28486740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.230 2.999 0.004 4.232
3 1.232 2.987 0.004 4.224
4 1.238 2.968 0.005 4.211
5 0.671 0.955 0.309 1.936
6 0.671 0.959 0.314 1.944
7 0.672 0.957 0.306 1.935
8 0.672 0.962 0.314 1.947
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.26 26.19
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.054
User time (sec): 152.286
System time (sec): 0.768
Elapsed time (sec): 153.231
Maximum memory used (kb): 887452.
Average memory used (kb): N/A
Minor page faults: 148780
Major page faults: 0
Voluntary context switches: 2327