./iterations/neb0_image05_iter277_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 09:25:57
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 0.470 0.273 0.492- 5 1.63 6 1.65
2 0.608 0.505 0.528- 8 1.64 6 1.64
3 0.248 0.365 0.623- 5 1.64 7 1.64
4 0.173 0.606 0.520- 18 0.98 7 1.65
5 0.325 0.236 0.557- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.615 0.349 0.475- 12 1.48 11 1.50 2 1.64 1 1.65
7 0.234 0.526 0.651- 13 1.48 14 1.50 3 1.64 4 1.65
8 0.580 0.654 0.465- 17 1.48 15 1.50 16 1.50 2 1.64
9 0.343 0.140 0.669- 5 1.48
10 0.244 0.178 0.447- 5 1.49
11 0.646 0.349 0.328- 6 1.50
12 0.715 0.278 0.558- 6 1.48
13 0.128 0.549 0.752- 7 1.48
14 0.365 0.573 0.704- 7 1.50
15 0.543 0.750 0.574- 8 1.50
16 0.469 0.648 0.365- 8 1.50
17 0.700 0.702 0.394- 8 1.48
18 0.204 0.592 0.429- 4 0.98
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)
0.469912710 0.273069900 0.492295360
0.608262840 0.504985160 0.527686880
0.248389550 0.364847320 0.622717980
0.172871660 0.606105770 0.520284250
0.325138560 0.235895040 0.556930960
0.615045320 0.349294770 0.475195650
0.233775500 0.525720200 0.650767290
0.580143270 0.654370440 0.464994400
0.342880750 0.140499390 0.668841190
0.243647860 0.177965460 0.446965160
0.645994880 0.349252870 0.328303900
0.714500470 0.277518600 0.557937570
0.128430560 0.549226310 0.752116120
0.365317830 0.572810160 0.704419440
0.542983610 0.749506260 0.574494460
0.468830510 0.647597560 0.364981610
0.700108230 0.701993190 0.393547990
0.203851940 0.591859770 0.428577990
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)
0.46991271 0.27306990 0.49229536
0.60826284 0.50498516 0.52768688
0.24838955 0.36484732 0.62271798
0.17287166 0.60610577 0.52028425
0.32513856 0.23589504 0.55693096
0.61504532 0.34929477 0.47519565
0.23377550 0.52572020 0.65076729
0.58014327 0.65437044 0.46499440
0.34288075 0.14049939 0.66884119
0.24364786 0.17796546 0.44696516
0.64599488 0.34925287 0.32830390
0.71450047 0.27751860 0.55793757
0.12843056 0.54922631 0.75211612
0.36531783 0.57281016 0.70441944
0.54298361 0.74950626 0.57449446
0.46883051 0.64759756 0.36498161
0.70010823 0.70199319 0.39354799
0.20385194 0.59185977 0.42857799
position of ions in cartesian coordinates (Angst):
4.69912710 2.73069900 4.92295360
6.08262840 5.04985160 5.27686880
2.48389550 3.64847320 6.22717980
1.72871660 6.06105770 5.20284250
3.25138560 2.35895040 5.56930960
6.15045320 3.49294770 4.75195650
2.33775500 5.25720200 6.50767290
5.80143270 6.54370440 4.64994400
3.42880750 1.40499390 6.68841190
2.43647860 1.77965460 4.46965160
6.45994880 3.49252870 3.28303900
7.14500470 2.77518600 5.57937570
1.28430560 5.49226310 7.52116120
3.65317830 5.72810160 7.04419440
5.42983610 7.49506260 5.74494460
4.68830510 6.47597560 3.64981610
7.00108230 7.01993190 3.93547990
2.03851940 5.91859770 4.28577990
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (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) : 0.3680511E+03 (-0.1431230E+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 = 894.95060805
-Hartree energ DENC = -2688.97852644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90349405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01469530
eigenvalues EBANDS = -270.53462868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.05106967 eV
energy without entropy = 368.06576497 energy(sigma->0) = 368.05596811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639091E+03 (-0.3508076E+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 = 894.95060805
-Hartree energ DENC = -2688.97852644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90349405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01057448
eigenvalues EBANDS = -634.46898086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14198727 eV
energy without entropy = 4.13141279 energy(sigma->0) = 4.13846244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9937460E+02 (-0.9902684E+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 = 894.95060805
-Hartree energ DENC = -2688.97852644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90349405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02421008
eigenvalues EBANDS = -733.85721308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23260935 eV
energy without entropy = -95.25681943 energy(sigma->0) = -95.24067937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4907996E+01 (-0.4895476E+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 = 894.95060805
-Hartree energ DENC = -2688.97852644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90349405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02664335
eigenvalues EBANDS = -738.76764189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14060488 eV
energy without entropy = -100.16724823 energy(sigma->0) = -100.14948600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9889826E-01 (-0.9885347E-01)
number of electron 49.9999958 magnetization
augmentation part 2.6722163 magnetization
Broyden mixing:
rms(total) = 0.22269E+01 rms(broyden)= 0.22257E+01
rms(prec ) = 0.27376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2688.97852644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90349405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02648377
eigenvalues EBANDS = -738.86638057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23950314 eV
energy without entropy = -100.26598691 energy(sigma->0) = -100.24833106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8660603E+01 (-0.3095344E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1072402 magnetization
Broyden mixing:
rms(total) = 0.11749E+01 rms(broyden)= 0.11745E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2791.67841319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67017921
PAW double counting = 3113.06304380 -3051.48078503
entropy T*S EENTRO = 0.02515958
eigenvalues EBANDS = -632.76384362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57890000 eV
energy without entropy = -91.60405958 energy(sigma->0) = -91.58728653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8307800E+00 (-0.1750431E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0235250 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48351E+00
rms(prec ) = 0.59054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1243 1.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2817.37611776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74153343
PAW double counting = 4745.86657637 -4684.39310291
entropy T*S EENTRO = 0.02559324
eigenvalues EBANDS = -608.19836163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74812002 eV
energy without entropy = -90.77371326 energy(sigma->0) = -90.75665110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3800035E+00 (-0.5499972E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0448855 magnetization
Broyden mixing:
rms(total) = 0.17162E+00 rms(broyden)= 0.17158E+00
rms(prec ) = 0.23345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
2.1658 1.0918 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2832.65408289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99701204
PAW double counting = 5475.34930424 -5413.88355380
entropy T*S EENTRO = 0.02356948
eigenvalues EBANDS = -593.78612486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36811655 eV
energy without entropy = -90.39168603 energy(sigma->0) = -90.37597304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8231212E-01 (-0.1210697E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0493523 magnetization
Broyden mixing:
rms(total) = 0.52147E-01 rms(broyden)= 0.52085E-01
rms(prec ) = 0.10028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
2.2711 1.1235 1.1235 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2847.56391907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95627070
PAW double counting = 5774.17330880 -5712.76191138
entropy T*S EENTRO = 0.02584726
eigenvalues EBANDS = -579.70115998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28580443 eV
energy without entropy = -90.31165169 energy(sigma->0) = -90.29442018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1068801E-01 (-0.2508649E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0436089 magnetization
Broyden mixing:
rms(total) = 0.32436E-01 rms(broyden)= 0.32425E-01
rms(prec ) = 0.67796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
2.2643 1.6596 1.0514 1.0514 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2852.58861153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19299383
PAW double counting = 5810.52787654 -5749.12957025
entropy T*S EENTRO = 0.02411092
eigenvalues EBANDS = -574.88767517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27511642 eV
energy without entropy = -90.29922734 energy(sigma->0) = -90.28315340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1048135E-02 (-0.1317765E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0402295 magnetization
Broyden mixing:
rms(total) = 0.25568E-01 rms(broyden)= 0.25527E-01
rms(prec ) = 0.50680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.3063 2.3063 1.0520 1.0520 0.7862 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2857.11658772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32706700
PAW double counting = 5795.63917490 -5734.22604666
entropy T*S EENTRO = 0.02352958
eigenvalues EBANDS = -570.50906090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27616456 eV
energy without entropy = -90.29969413 energy(sigma->0) = -90.28400775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.1519509E-02 (-0.2452009E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0408255 magnetization
Broyden mixing:
rms(total) = 0.12738E-01 rms(broyden)= 0.12693E-01
rms(prec ) = 0.30852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.5066 2.5066 1.1946 1.1946 1.0026 0.7611 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2859.61512353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38679906
PAW double counting = 5779.85340799 -5718.42775312
entropy T*S EENTRO = 0.02416778
eigenvalues EBANDS = -568.08494149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27768407 eV
energy without entropy = -90.30185185 energy(sigma->0) = -90.28573999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4278609E-02 (-0.4501245E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0445343 magnetization
Broyden mixing:
rms(total) = 0.12900E-01 rms(broyden)= 0.12887E-01
rms(prec ) = 0.22374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.7827 2.4456 1.0994 1.0994 1.2246 0.9726 0.7312 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2861.24940376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38999688
PAW double counting = 5759.20603717 -5697.76120435
entropy T*S EENTRO = 0.02371116
eigenvalues EBANDS = -566.47685902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28196268 eV
energy without entropy = -90.30567383 energy(sigma->0) = -90.28986639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1895815E-02 (-0.1115978E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0427639 magnetization
Broyden mixing:
rms(total) = 0.61415E-02 rms(broyden)= 0.61354E-02
rms(prec ) = 0.13692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
3.8414 2.5896 1.8704 1.0741 1.0741 1.0164 1.0164 0.7314 0.7314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2862.48077963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42815022
PAW double counting = 5764.77205568 -5703.33129478
entropy T*S EENTRO = 0.02388221
eigenvalues EBANDS = -565.28163143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28385849 eV
energy without entropy = -90.30774070 energy(sigma->0) = -90.29181923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.3895239E-02 (-0.1148671E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0416512 magnetization
Broyden mixing:
rms(total) = 0.39237E-02 rms(broyden)= 0.39205E-02
rms(prec ) = 0.73801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
4.7219 2.5709 2.2992 1.1229 1.1229 0.9822 0.9705 0.9705 0.7276 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.65739405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43646814
PAW double counting = 5761.76651128 -5700.32399291
entropy T*S EENTRO = 0.02379982
eigenvalues EBANDS = -564.11890524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28775373 eV
energy without entropy = -90.31155355 energy(sigma->0) = -90.29568700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2348848E-02 (-0.2501155E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0413763 magnetization
Broyden mixing:
rms(total) = 0.32931E-02 rms(broyden)= 0.32896E-02
rms(prec ) = 0.53736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
5.9810 2.7692 2.3622 1.7739 1.0774 1.0774 1.0586 1.0586 0.9250 0.7327
0.7327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2864.04228623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44329658
PAW double counting = 5765.36954749 -5703.92906618
entropy T*S EENTRO = 0.02391504
eigenvalues EBANDS = -563.74126852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29010258 eV
energy without entropy = -90.31401762 energy(sigma->0) = -90.29807426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1677888E-02 (-0.3465735E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0421785 magnetization
Broyden mixing:
rms(total) = 0.18135E-02 rms(broyden)= 0.18093E-02
rms(prec ) = 0.28061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
6.7398 3.1810 2.5035 2.1049 1.0619 1.0619 1.1517 1.1517 0.9738 0.9465
0.7340 0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.96769388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42917711
PAW double counting = 5760.99576771 -5699.55411238
entropy T*S EENTRO = 0.02382602
eigenvalues EBANDS = -563.80450430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29178047 eV
energy without entropy = -90.31560649 energy(sigma->0) = -90.29972247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5966582E-03 (-0.7625060E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0422964 magnetization
Broyden mixing:
rms(total) = 0.11892E-02 rms(broyden)= 0.11881E-02
rms(prec ) = 0.16476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
7.1050 3.4181 2.5016 2.1891 1.4652 1.1072 1.1072 1.1140 1.1140 0.7347
0.7347 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.97260331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42690262
PAW double counting = 5762.10185780 -5700.65987170
entropy T*S EENTRO = 0.02386643
eigenvalues EBANDS = -563.79828820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29237712 eV
energy without entropy = -90.31624355 energy(sigma->0) = -90.30033260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1863246E-03 (-0.6517465E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0419619 magnetization
Broyden mixing:
rms(total) = 0.93200E-03 rms(broyden)= 0.93058E-03
rms(prec ) = 0.12577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
7.3702 3.9429 2.5187 2.3826 1.6773 1.0995 1.0995 1.0926 1.0926 0.7349
0.7349 0.9255 0.9255 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.97885411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42793078
PAW double counting = 5763.40872829 -5701.96700466
entropy T*S EENTRO = 0.02384435
eigenvalues EBANDS = -563.79296734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29256345 eV
energy without entropy = -90.31640780 energy(sigma->0) = -90.30051157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6488686E-04 (-0.9231919E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0419801 magnetization
Broyden mixing:
rms(total) = 0.36622E-03 rms(broyden)= 0.36615E-03
rms(prec ) = 0.52630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
7.7464 4.2986 2.5769 2.5769 1.9377 1.1678 1.1678 1.1667 1.1667 0.7348
0.7348 1.0269 1.0269 1.0049 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.96750338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42746441
PAW double counting = 5763.21340161 -5701.77155767
entropy T*S EENTRO = 0.02385138
eigenvalues EBANDS = -563.80404392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29262834 eV
energy without entropy = -90.31647971 energy(sigma->0) = -90.30057879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.4498396E-04 (-0.2689223E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0420073 magnetization
Broyden mixing:
rms(total) = 0.68381E-03 rms(broyden)= 0.68304E-03
rms(prec ) = 0.87613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
7.7836 4.5065 2.6345 2.6345 1.9025 1.4905 1.1083 1.1083 1.1092 1.1092
0.7350 0.7350 0.8584 0.8584 0.8625 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.96579468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42766116
PAW double counting = 5762.90579389 -5701.46392829
entropy T*S EENTRO = 0.02384608
eigenvalues EBANDS = -563.80601073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29267332 eV
energy without entropy = -90.31651940 energy(sigma->0) = -90.30062201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4040731E-05 (-0.1762304E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0420073 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.95060805
-Hartree energ DENC = -2863.96677112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42768700
PAW double counting = 5762.86261569 -5701.42076963
entropy T*S EENTRO = 0.02384574
eigenvalues EBANDS = -563.80504429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29267736 eV
energy without entropy = -90.31652310 energy(sigma->0) = -90.30062594
--------------------------------------------------------------------------------------------------------
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 -79.8049 2 -79.7832 3 -79.6415 4 -79.5489 5 -93.0928
6 -93.2524 7 -92.8692 8 -92.7987 9 -39.5944 10 -39.6721
11 -39.7240 12 -39.8362 13 -39.3400 14 -39.4653 15 -39.7677
16 -39.7781 17 -39.7791 18 -43.8120
E-fermi : -5.7661 XC(G=0): -2.6385 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2217 2.00000
2 -23.9980 2.00000
3 -23.7035 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
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-16.789 20.602 0.024 0.031 -0.003 -0.030 -0.039 0.004
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-0.024 0.031 0.011 -10.255 0.042 -0.015 12.670 -0.056
0.003 -0.003 -0.054 0.042 -10.386 0.072 -0.056 12.844
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total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.062 0.084 -0.015 0.025 0.034 -0.005
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------------------------ 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 741.42063 870.56868 -717.04063 -66.82946 -32.68379 -296.98423
Hartree 1414.50466 1334.96475 114.50709 -34.04325 -27.89209 -204.41926
E(xc) -204.26692 -203.68217 -204.29452 -0.07033 0.03892 -0.27036
Local -2742.60032 -2766.95005 24.55905 96.15867 62.47193 489.30997
n-local 16.21791 16.04336 17.79678 -0.65938 -0.15844 0.44159
augment 7.78775 7.05883 6.86944 0.28488 -0.17224 0.55706
Kinetic 756.98398 732.54395 746.25799 5.16533 -2.41372 10.86468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4192521 -1.9195985 -3.8117508 0.0064651 -0.8094242 -0.5005558
in kB -3.8760709 -3.0755373 -6.1071007 0.0103583 -1.2968411 -0.8019792
external PRESSURE = -4.3529030 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
-----------------------------------------------------------------------------------------------
-.403E+02 0.141E+03 0.791E+02 0.414E+02 -.149E+03 -.891E+02 -.696E+00 0.794E+01 0.987E+01 0.103E-03 -.525E-03 -.859E-03
-.112E+03 -.650E+02 -.740E+02 0.116E+03 0.657E+02 0.967E+02 -.465E+01 -.969E+00 -.225E+02 -.609E-03 0.865E-03 -.169E-02
0.119E+03 0.768E+02 -.102E+03 -.132E+03 -.830E+02 0.110E+03 0.126E+02 0.616E+01 -.831E+01 -.912E-03 0.131E-02 0.127E-02
0.126E+03 -.149E+03 0.647E+02 -.153E+03 0.171E+03 -.526E+02 0.266E+02 -.214E+02 -.126E+02 -.107E-02 0.307E-03 0.142E-02
0.667E+02 0.160E+03 -.387E+01 -.679E+02 -.164E+03 0.452E+01 0.940E+00 0.335E+01 -.374E+00 0.115E-02 0.659E-03 -.219E-03
-.139E+03 0.786E+02 0.602E+02 0.142E+03 -.797E+02 -.616E+02 -.348E+01 0.941E+00 0.116E+01 -.107E-02 -.289E-02 -.928E-03
0.180E+02 -.797E+02 -.136E+03 -.184E+02 0.814E+02 0.139E+03 0.149E+00 -.157E+01 -.284E+01 -.537E-03 0.852E-03 -.784E-04
-.205E+02 -.145E+03 0.541E+02 0.204E+02 0.148E+03 -.561E+02 -.181E+00 -.248E+01 0.198E+01 -.807E-03 0.254E-02 -.118E-02
0.764E+00 0.399E+02 -.354E+02 -.322E+00 -.421E+02 0.379E+02 -.363E+00 0.204E+01 -.245E+01 0.667E-04 -.172E-03 0.260E-03
0.293E+02 0.306E+02 0.330E+02 -.311E+02 -.318E+02 -.353E+02 0.173E+01 0.126E+01 0.236E+01 0.385E-04 -.553E-04 -.153E-03
-.210E+02 0.935E+01 0.494E+02 0.217E+02 -.941E+01 -.522E+02 -.622E+00 0.126E-01 0.304E+01 -.303E-04 -.783E-04 -.226E-03
-.383E+02 0.279E+02 -.196E+02 0.405E+02 -.295E+02 0.214E+02 -.218E+01 0.157E+01 -.183E+01 0.769E-04 -.130E-03 0.858E-04
0.310E+02 -.128E+02 -.427E+02 -.333E+02 0.133E+02 0.450E+02 0.232E+01 -.534E+00 -.218E+01 0.501E-04 0.713E-04 -.516E-04
-.225E+02 -.244E+02 -.368E+02 0.252E+02 0.254E+02 0.377E+02 -.271E+01 -.950E+00 -.119E+01 -.186E-03 0.102E-03 0.122E-03
-.513E+00 -.357E+02 -.230E+02 -.202E+00 0.376E+02 0.252E+02 0.782E+00 -.198E+01 -.227E+01 -.174E-03 0.139E-03 0.172E-04
0.165E+02 -.176E+02 0.376E+02 -.188E+02 0.175E+02 -.396E+02 0.221E+01 0.979E-01 0.205E+01 -.612E-04 0.126E-03 -.648E-04
-.299E+02 -.246E+02 0.240E+02 0.328E+02 0.257E+02 -.257E+02 -.260E+01 -.103E+01 0.156E+01 -.989E-04 0.663E-04 -.121E-03
-.113E+02 -.362E+01 0.975E+02 0.136E+02 0.268E+01 -.105E+03 -.234E+01 0.101E+01 0.763E+01 -.272E-03 0.153E-03 0.814E-03
-----------------------------------------------------------------------------------------------
-.275E+02 0.649E+01 0.269E+02 -.178E-13 -.577E-14 0.142E-13 0.275E+02 -.650E+01 -.269E+02 -.435E-02 0.334E-02 -.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69913 2.73070 4.92295 0.463394 0.314853 -0.126807
6.08263 5.04985 5.27687 0.009256 -0.312135 0.136850
2.48390 3.64847 6.22718 0.072705 -0.132347 -0.230029
1.72872 6.06106 5.20284 0.198585 0.033033 -0.501802
3.25139 2.35895 5.56931 -0.275154 -0.096207 0.274927
6.15045 3.49295 4.75196 -0.300018 -0.114227 -0.184091
2.33776 5.25720 6.50767 -0.299574 0.091702 0.245677
5.80143 6.54370 4.64994 -0.273530 0.353947 -0.037681
3.42881 1.40499 6.68841 0.080457 -0.176580 0.026415
2.43648 1.77965 4.46965 -0.081006 0.042345 -0.003534
6.45995 3.49253 3.28304 0.035812 -0.046541 0.199197
7.14500 2.77519 5.57938 0.106921 -0.024509 0.011472
1.28431 5.49226 7.52116 -0.020597 -0.065883 0.105766
3.65318 5.72810 7.04419 -0.019135 0.087404 -0.290494
5.42984 7.49506 5.74494 0.066655 -0.146004 -0.088589
4.68831 6.47598 3.64982 -0.060578 -0.005683 0.045386
7.00108 7.01993 3.93548 0.265789 0.126671 -0.089358
2.03852 5.91860 4.28578 0.030018 0.070161 0.506696
-----------------------------------------------------------------------------------
total drift: -0.011207 -0.004271 -0.010427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2926773603 eV
energy without entropy= -90.3165230993 energy(sigma->0) = -90.30062594
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.220
2 1.238 2.969 0.006 4.212
3 1.235 2.979 0.005 4.219
4 1.243 2.946 0.010 4.198
5 0.671 0.963 0.318 1.952
6 0.671 0.952 0.303 1.926
7 0.674 0.962 0.306 1.941
8 0.689 0.985 0.206 1.880
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.16 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.594
User time (sec): 159.659
System time (sec): 0.936
Elapsed time (sec): 160.920
Maximum memory used (kb): 891288.
Average memory used (kb): N/A
Minor page faults: 167995
Major page faults: 0
Voluntary context switches: 4037