iterations/neb0_image08_iter222_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 06:51:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.225 0.493- 6 1.64 5 1.64
2 0.593 0.457 0.418- 6 1.64 8 1.65
3 0.313 0.349 0.676- 5 1.65 7 1.65
4 0.375 0.570 0.534- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.448- 17 1.49 16 1.49 4 1.64 2 1.65
9 0.332 0.097 0.662- 5 1.48
10 0.219 0.216 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.284 0.565- 6 1.49
13 0.157 0.553 0.659- 7 1.49
14 0.366 0.569 0.791- 7 1.49
15 0.311 0.910 0.475- 18 0.76
16 0.472 0.654 0.317- 8 1.49
17 0.600 0.687 0.527- 8 1.49
18 0.270 0.847 0.462- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472048170 0.225321740 0.493222010
0.593220700 0.456643660 0.417732990
0.313025150 0.349028850 0.676283510
0.374534540 0.570030480 0.533965540
0.330714760 0.218738580 0.576590430
0.613692810 0.296929650 0.451352420
0.300300180 0.513406230 0.669171220
0.511893490 0.596302570 0.448449530
0.331849280 0.096942940 0.661528500
0.219285530 0.215934050 0.477872680
0.663307450 0.230121160 0.328188470
0.710311520 0.284499250 0.564559830
0.157318840 0.553126030 0.659227370
0.365952550 0.568549230 0.791053450
0.310808010 0.909610610 0.474995670
0.471934520 0.653516510 0.316930700
0.599835150 0.686778720 0.527458830
0.270053610 0.847037610 0.462474580
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)
0.47204817 0.22532174 0.49322201
0.59322070 0.45664366 0.41773299
0.31302515 0.34902885 0.67628351
0.37453454 0.57003048 0.53396554
0.33071476 0.21873858 0.57659043
0.61369281 0.29692965 0.45135242
0.30030018 0.51340623 0.66917122
0.51189349 0.59630257 0.44844953
0.33184928 0.09694294 0.66152850
0.21928553 0.21593405 0.47787268
0.66330745 0.23012116 0.32818847
0.71031152 0.28449925 0.56455983
0.15731884 0.55312603 0.65922737
0.36595255 0.56854923 0.79105345
0.31080801 0.90961061 0.47499567
0.47193452 0.65351651 0.31693070
0.59983515 0.68677872 0.52745883
0.27005361 0.84703761 0.46247458
position of ions in cartesian coordinates (Angst):
4.72048170 2.25321740 4.93222010
5.93220700 4.56643660 4.17732990
3.13025150 3.49028850 6.76283510
3.74534540 5.70030480 5.33965540
3.30714760 2.18738580 5.76590430
6.13692810 2.96929650 4.51352420
3.00300180 5.13406230 6.69171220
5.11893490 5.96302570 4.48449530
3.31849280 0.96942940 6.61528500
2.19285530 2.15934050 4.77872680
6.63307450 2.30121160 3.28188470
7.10311520 2.84499250 5.64559830
1.57318840 5.53126030 6.59227370
3.65952550 5.68549230 7.91053450
3.10808010 9.09610610 4.74995670
4.71934520 6.53516510 3.16930700
5.99835150 6.86778720 5.27458830
2.70053610 8.47037610 4.62474580
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3734486E+03 (-0.1427851E+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 = 1065.98440948
-Hartree energ DENC = -2857.92420758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03138715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00655051
eigenvalues EBANDS = -267.37431943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.44863811 eV
energy without entropy = 373.44208761 energy(sigma->0) = 373.44645461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3707868E+03 (-0.3590895E+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 = 1065.98440948
-Hartree energ DENC = -2857.92420758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03138715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00646786
eigenvalues EBANDS = -638.16101098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.66186392 eV
energy without entropy = 2.65539606 energy(sigma->0) = 2.65970796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9929940E+02 (-0.9899563E+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 = 1065.98440948
-Hartree energ DENC = -2857.92420758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03138715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01411184
eigenvalues EBANDS = -737.46805879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63753991 eV
energy without entropy = -96.65165175 energy(sigma->0) = -96.64224385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4580835E+01 (-0.4568737E+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 = 1065.98440948
-Hartree energ DENC = -2857.92420758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03138715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707695
eigenvalues EBANDS = -742.05185884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21837486 eV
energy without entropy = -101.23545180 energy(sigma->0) = -101.22406717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9034039E-01 (-0.9029189E-01)
number of electron 49.9999898 magnetization
augmentation part 2.7016041 magnetization
Broyden mixing:
rms(total) = 0.22660E+01 rms(broyden)= 0.22651E+01
rms(prec ) = 0.27693E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -2857.92420758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03138715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01677293
eigenvalues EBANDS = -742.14189521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30871525 eV
energy without entropy = -101.32548818 energy(sigma->0) = -101.31430623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8664035E+01 (-0.3099520E+01)
number of electron 49.9999915 magnetization
augmentation part 2.1322726 magnetization
Broyden mixing:
rms(total) = 0.11851E+01 rms(broyden)= 0.11848E+01
rms(prec ) = 0.13170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -2959.79312141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86873902
PAW double counting = 3151.56808707 -3089.95867766
entropy T*S EENTRO = 0.01874292
eigenvalues EBANDS = -636.96801109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64468048 eV
energy without entropy = -92.66342340 energy(sigma->0) = -92.65092812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8569133E+00 (-0.1724261E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0467111 magnetization
Broyden mixing:
rms(total) = 0.47925E+00 rms(broyden)= 0.47919E+00
rms(prec ) = 0.58247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1167 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -2986.01140305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04064662
PAW double counting = 4854.66351365 -4793.17760017
entropy T*S EENTRO = 0.01609647
eigenvalues EBANDS = -611.93858139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78776721 eV
energy without entropy = -91.80386367 energy(sigma->0) = -91.79313270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3736336E+00 (-0.5449932E-01)
number of electron 49.9999916 magnetization
augmentation part 2.0655502 magnetization
Broyden mixing:
rms(total) = 0.16115E+00 rms(broyden)= 0.16113E+00
rms(prec ) = 0.21953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1905 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3001.51343514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34368545
PAW double counting = 5624.23494995 -5562.76011939
entropy T*S EENTRO = 0.01422915
eigenvalues EBANDS = -597.35300428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41413358 eV
energy without entropy = -91.42836273 energy(sigma->0) = -91.41887663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7964694E-01 (-0.1303084E-01)
number of electron 49.9999916 magnetization
augmentation part 2.0676656 magnetization
Broyden mixing:
rms(total) = 0.41799E-01 rms(broyden)= 0.41778E-01
rms(prec ) = 0.83922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
2.4417 1.0971 1.0971 1.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3017.08960153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34150174
PAW double counting = 5919.56433906 -5858.14242046
entropy T*S EENTRO = 0.01408739
eigenvalues EBANDS = -582.64195350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33448663 eV
energy without entropy = -91.34857402 energy(sigma->0) = -91.33918243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7829586E-02 (-0.4408004E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0572455 magnetization
Broyden mixing:
rms(total) = 0.29870E-01 rms(broyden)= 0.29858E-01
rms(prec ) = 0.52144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
2.4940 2.4940 0.9519 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3026.89172531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73132306
PAW double counting = 5933.64959516 -5872.24257434
entropy T*S EENTRO = 0.01441069
eigenvalues EBANDS = -573.20724698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32665705 eV
energy without entropy = -91.34106774 energy(sigma->0) = -91.33146061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4856244E-02 (-0.1296573E-02)
number of electron 49.9999916 magnetization
augmentation part 2.0645638 magnetization
Broyden mixing:
rms(total) = 0.14343E-01 rms(broyden)= 0.14335E-01
rms(prec ) = 0.29157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
2.8407 1.9775 1.9775 0.9409 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3028.02820267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63371351
PAW double counting = 5851.35996364 -5789.90581384
entropy T*S EENTRO = 0.01440820
eigenvalues EBANDS = -572.02514280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33151329 eV
energy without entropy = -91.34592150 energy(sigma->0) = -91.33631603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2952838E-02 (-0.2641010E-03)
number of electron 49.9999916 magnetization
augmentation part 2.0649557 magnetization
Broyden mixing:
rms(total) = 0.11252E-01 rms(broyden)= 0.11251E-01
rms(prec ) = 0.19104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
3.6893 2.4999 2.1635 1.1631 1.1631 0.9393 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3030.94014982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73263763
PAW double counting = 5870.69082213 -5809.23422204
entropy T*S EENTRO = 0.01440196
eigenvalues EBANDS = -569.21751666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33446613 eV
energy without entropy = -91.34886810 energy(sigma->0) = -91.33926679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3711525E-02 (-0.2440017E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0612566 magnetization
Broyden mixing:
rms(total) = 0.51801E-02 rms(broyden)= 0.51742E-02
rms(prec ) = 0.90924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
4.2779 2.4862 2.2451 1.4209 0.9661 1.0428 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3032.83324420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76537077
PAW double counting = 5877.66052636 -5816.20823618
entropy T*S EENTRO = 0.01446411
eigenvalues EBANDS = -567.35661920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33817766 eV
energy without entropy = -91.35264177 energy(sigma->0) = -91.34299903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3048108E-02 (-0.6944238E-04)
number of electron 49.9999916 magnetization
augmentation part 2.0626127 magnetization
Broyden mixing:
rms(total) = 0.24174E-02 rms(broyden)= 0.24152E-02
rms(prec ) = 0.46742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
5.7686 2.7355 2.3136 1.7431 1.0931 1.0931 0.9315 1.0361 1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.04431654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75129151
PAW double counting = 5875.24484645 -5813.78972385
entropy T*S EENTRO = 0.01450241
eigenvalues EBANDS = -567.13738642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34122576 eV
energy without entropy = -91.35572818 energy(sigma->0) = -91.34605990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1392940E-02 (-0.1444571E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0622494 magnetization
Broyden mixing:
rms(total) = 0.20315E-02 rms(broyden)= 0.20311E-02
rms(prec ) = 0.33395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
5.9875 2.7445 2.1096 2.0324 0.9417 0.9417 1.1350 1.1350 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.25341474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75515510
PAW double counting = 5877.30954670 -5815.85662328
entropy T*S EENTRO = 0.01450357
eigenvalues EBANDS = -566.93134672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34261870 eV
energy without entropy = -91.35712228 energy(sigma->0) = -91.34745323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1036575E-02 (-0.1487906E-04)
number of electron 49.9999916 magnetization
augmentation part 2.0625772 magnetization
Broyden mixing:
rms(total) = 0.11128E-02 rms(broyden)= 0.11113E-02
rms(prec ) = 0.19272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0228
6.8334 3.2613 2.5683 2.0219 1.3126 1.1606 1.1606 0.9271 0.9271 1.0389
1.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.17576999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74764238
PAW double counting = 5873.57646591 -5812.12187505
entropy T*S EENTRO = 0.01447696
eigenvalues EBANDS = -567.00415616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34365528 eV
energy without entropy = -91.35813224 energy(sigma->0) = -91.34848093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4538395E-03 (-0.3758271E-05)
number of electron 49.9999916 magnetization
augmentation part 2.0625908 magnetization
Broyden mixing:
rms(total) = 0.11695E-02 rms(broyden)= 0.11694E-02
rms(prec ) = 0.15605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0573
7.1739 3.6463 2.5959 2.1742 1.8566 1.0689 1.0689 1.1436 1.1436 0.9529
0.9529 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.19309070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74802739
PAW double counting = 5874.43106129 -5812.97673490
entropy T*S EENTRO = 0.01448235
eigenvalues EBANDS = -566.98741522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34410912 eV
energy without entropy = -91.35859147 energy(sigma->0) = -91.34893657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1975657E-03 (-0.3365080E-05)
number of electron 49.9999916 magnetization
augmentation part 2.0625011 magnetization
Broyden mixing:
rms(total) = 0.51421E-03 rms(broyden)= 0.51357E-03
rms(prec ) = 0.68205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1052
7.4481 4.3022 2.5966 2.5966 1.7982 1.0804 1.0804 1.1600 1.1600 1.2759
0.9483 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.16897043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74727587
PAW double counting = 5873.75086903 -5812.29642679
entropy T*S EENTRO = 0.01449654
eigenvalues EBANDS = -567.01111157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34430668 eV
energy without entropy = -91.35880322 energy(sigma->0) = -91.34913886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7988089E-04 (-0.8484699E-06)
number of electron 49.9999916 magnetization
augmentation part 2.0624343 magnetization
Broyden mixing:
rms(total) = 0.25382E-03 rms(broyden)= 0.25370E-03
rms(prec ) = 0.34091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1002
7.7709 4.5133 2.6792 2.5212 1.8352 1.8352 1.0697 1.0697 1.1512 1.1512
0.9474 0.9474 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.16363744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74716704
PAW double counting = 5873.95433058 -5812.50003162
entropy T*S EENTRO = 0.01449393
eigenvalues EBANDS = -567.01626972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34438657 eV
energy without entropy = -91.35888050 energy(sigma->0) = -91.34921788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2172290E-04 (-0.3534642E-06)
number of electron 49.9999916 magnetization
augmentation part 2.0623624 magnetization
Broyden mixing:
rms(total) = 0.18666E-03 rms(broyden)= 0.18655E-03
rms(prec ) = 0.24287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0765
7.8443 4.7366 2.7450 2.5309 1.8868 1.7840 1.0793 1.0793 1.1728 1.1728
1.1497 1.1497 0.9207 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.17764202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74801931
PAW double counting = 5874.49013581 -5813.03602274
entropy T*S EENTRO = 0.01449228
eigenvalues EBANDS = -567.00295161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34440829 eV
energy without entropy = -91.35890057 energy(sigma->0) = -91.34923905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.9884132E-05 (-0.1299626E-06)
number of electron 49.9999916 magnetization
augmentation part 2.0623624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.98440948
-Hartree energ DENC = -3033.17277133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74781954
PAW double counting = 5874.27623834 -5812.82206297
entropy T*S EENTRO = 0.01449063
eigenvalues EBANDS = -567.00769306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34441817 eV
energy without entropy = -91.35890881 energy(sigma->0) = -91.34924838
--------------------------------------------------------------------------------------------------------
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 -79.7305 2 -79.6988 3 -79.7086 4 -79.7809 5 -93.1622
6 -93.1591 7 -93.1950 8 -93.1550 9 -39.7036 10 -39.6578
11 -39.6676 12 -39.6233 13 -39.7216 14 -39.7262 15 -40.4156
16 -39.6402 17 -39.6774 18 -40.4121
E-fermi : -5.6973 XC(G=0): -2.6036 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.8166 2.00000
3 -23.7764 2.00000
4 -23.2548 2.00000
5 -14.3111 2.00000
6 -13.1678 2.00000
7 -13.0057 2.00000
8 -11.1077 2.00000
9 -10.2565 2.00000
10 -9.6018 2.00000
11 -9.3422 2.00000
12 -9.1926 2.00000
13 -9.1396 2.00000
14 -9.0631 2.00000
15 -8.7812 2.00000
16 -8.6039 2.00000
17 -8.1511 2.00000
18 -7.6342 2.00000
19 -7.5708 2.00000
20 -7.2479 2.00000
21 -7.0434 2.00000
22 -6.8925 2.00000
23 -6.1893 2.00277
24 -6.1542 2.00575
25 -5.8607 1.98848
26 0.1599 0.00000
27 0.4004 0.00000
28 0.5256 0.00000
29 0.5498 0.00000
30 0.7235 0.00000
31 1.2986 0.00000
32 1.3805 0.00000
33 1.5044 0.00000
34 1.5989 0.00000
35 1.6801 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8171 2.00000
3 -23.7769 2.00000
4 -23.2553 2.00000
5 -14.3113 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.773 -0.032 -0.020 -0.000 0.040 0.026 0.000
-16.773 20.582 0.040 0.026 0.000 -0.051 -0.033 -0.000
-0.032 0.040 -10.249 0.011 -0.037 12.661 -0.014 0.050
-0.020 0.026 0.011 -10.255 0.061 -0.014 12.669 -0.081
-0.000 0.000 -0.037 0.061 -10.364 0.050 -0.081 12.814
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0.026 -0.033 -0.014 12.669 -0.081 0.019 -15.570 0.109
0.000 -0.000 0.050 -0.081 12.814 -0.067 0.109 -15.765
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.110 0.069 0.000 0.044 0.028 0.000
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0.000 0.000 0.074 -0.118 2.491 0.051 -0.083 0.428
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0.000 0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 257.40017 1173.30263 -364.72046 -26.21599 -45.85349 -718.62554
Hartree 923.94011 1635.79068 473.43512 -26.81580 -34.29391 -466.47646
E(xc) -204.40237 -203.90324 -204.81770 0.09565 -0.00739 -0.60149
Local -1756.66411 -3367.36644 -700.80071 56.58089 79.69342 1161.70651
n-local 14.57424 13.84587 15.50439 -0.67231 0.22396 0.84814
augment 7.55000 7.03717 8.00883 0.00304 0.00503 0.77297
Kinetic 746.94273 730.47072 762.46361 -2.88024 0.01904 22.11143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1261767 -3.2895473 -3.3938546 0.0952401 -0.2133400 -0.2644362
in kB -5.0086894 -5.2704381 -5.4375569 0.1525915 -0.3418085 -0.4236737
external PRESSURE = -5.2388948 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.175E+03 0.633E+02 0.294E+02 -.188E+03 -.717E+02 0.887E-01 0.129E+02 0.835E+01 0.314E-04 -.258E-03 -.764E-04
-.164E+03 -.531E+02 0.128E+03 0.176E+03 0.570E+02 -.141E+03 -.118E+02 -.391E+01 0.130E+02 0.187E-03 0.155E-03 -.394E-03
0.966E+02 0.612E+02 -.191E+03 -.973E+02 -.679E+02 0.212E+03 0.740E+00 0.670E+01 -.206E+02 -.627E-04 -.302E-04 0.416E-03
0.938E+02 -.146E+03 0.321E+02 -.107E+03 0.152E+03 -.419E+02 0.128E+02 -.624E+01 0.983E+01 -.150E-03 0.335E-03 -.585E-04
0.111E+03 0.140E+03 -.993E+01 -.114E+03 -.143E+03 0.960E+01 0.264E+01 0.256E+01 0.369E+00 0.115E-04 0.147E-04 0.174E-03
-.162E+03 0.891E+02 0.370E+02 0.165E+03 -.908E+02 -.370E+02 -.314E+01 0.167E+01 0.463E-01 -.967E-04 0.337E-03 -.131E-03
0.100E+03 -.977E+02 -.133E+03 -.102E+03 0.996E+02 0.135E+03 0.143E+01 -.202E+01 -.208E+01 0.151E-03 0.578E-04 -.712E-04
-.645E+02 -.156E+03 0.691E+02 0.655E+02 0.159E+03 -.700E+02 -.830E+00 -.317E+01 0.675E+00 -.103E-03 -.257E-03 0.294E-04
0.910E+01 0.416E+02 -.291E+02 -.907E+01 -.442E+02 0.310E+02 -.235E-01 0.263E+01 -.184E+01 -.141E-04 -.778E-04 0.432E-04
0.439E+02 0.155E+02 0.290E+02 -.463E+02 -.155E+02 -.311E+02 0.237E+01 0.693E-01 0.210E+01 -.267E-04 -.145E-04 0.144E-06
-.278E+02 0.262E+02 0.402E+02 0.289E+02 -.276E+02 -.429E+02 -.106E+01 0.144E+01 0.266E+01 0.970E-05 -.222E-04 -.744E-04
-.433E+02 0.129E+02 -.293E+02 0.452E+02 -.131E+02 0.316E+02 -.203E+01 0.259E+00 -.237E+01 0.261E-04 0.247E-04 0.443E-04
0.494E+02 -.194E+02 -.992E+01 -.524E+02 0.202E+02 0.973E+01 0.307E+01 -.858E+00 0.223E+00 -.111E-04 0.162E-04 0.536E-04
-.883E+01 -.242E+02 -.483E+02 0.102E+02 0.253E+02 0.508E+02 -.139E+01 -.117E+01 -.260E+01 0.184E-04 0.479E-04 0.547E-04
-.133E+01 -.148E+02 0.295E+01 0.389E+01 0.187E+02 -.217E+01 -.266E+01 -.408E+01 -.817E+00 0.445E-04 -.301E-04 0.254E-04
0.519E+01 -.283E+02 0.463E+02 -.601E+01 0.295E+02 -.491E+02 0.861E+00 -.121E+01 0.283E+01 0.147E-04 0.259E-04 -.444E-04
-.340E+02 -.377E+02 -.168E+02 0.359E+02 0.397E+02 0.184E+02 -.187E+01 -.192E+01 -.169E+01 -.460E-04 0.215E-04 0.768E-05
0.234E+02 0.784E+01 0.103E+02 -.260E+02 -.118E+02 -.111E+02 0.268E+01 0.411E+01 0.821E+00 0.802E-04 0.163E-04 0.342E-04
-----------------------------------------------------------------------------------------------
-.180E+01 -.779E+01 -.889E+01 0.000E+00 -.870E-13 -.373E-13 0.179E+01 0.778E+01 0.889E+01 0.640E-04 0.362E-03 0.323E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72048 2.25322 4.93222 -0.020200 0.021818 0.022452
5.93221 4.56644 4.17733 -0.093536 -0.036986 0.101210
3.13025 3.49029 6.76284 0.015220 0.049231 -0.063759
3.74535 5.70030 5.33966 -0.089246 -0.055659 0.047738
3.30715 2.18739 5.76590 0.011413 0.042953 0.034662
6.13693 2.96930 4.51352 0.037241 0.032527 0.004906
3.00300 5.13406 6.69171 0.005461 -0.078375 0.006978
5.11893 5.96303 4.48450 0.108747 -0.002634 -0.191974
3.31849 0.96943 6.61529 0.005528 0.022027 0.027392
2.19286 2.15934 4.77873 0.001444 0.000977 -0.007527
6.63307 2.30121 3.28188 -0.002832 0.019779 0.029049
7.10312 2.84499 5.64560 -0.041478 -0.009151 -0.044471
1.57319 5.53126 6.59227 0.008586 -0.030407 0.032309
3.65953 5.68549 7.91053 -0.023901 -0.017877 -0.032702
3.10808 9.09611 4.74996 -0.108746 -0.169253 -0.037799
4.71935 6.53517 3.16931 0.038693 0.032672 0.085137
5.99835 6.86779 5.27459 0.040734 0.013343 -0.037934
2.70054 8.47038 4.62475 0.106870 0.165013 0.024334
-----------------------------------------------------------------------------------
total drift: -0.011612 -0.009455 -0.007009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3444181729 eV
energy without entropy= -91.3589088070 energy(sigma->0) = -91.34924838
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.979 0.004 4.217
2 1.235 2.974 0.005 4.214
3 1.238 2.965 0.005 4.208
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.304 1.930
6 0.670 0.952 0.306 1.929
7 0.673 0.954 0.303 1.930
8 0.672 0.955 0.307 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 153.389
User time (sec): 152.542
System time (sec): 0.848
Elapsed time (sec): 153.537
Maximum memory used (kb): 881588.
Average memory used (kb): N/A
Minor page faults: 91785
Major page faults: 0
Voluntary context switches: 2223