./iterations/neb0_image08_iter166_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:14:00
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.587 0.459 0.411- 8 1.64 6 1.65
3 0.315 0.348 0.680- 5 1.65 7 1.65
4 0.376 0.570 0.540- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.301 0.450- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.600 0.450- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.330 0.097 0.659- 5 1.49
10 0.218 0.222 0.479- 5 1.49
11 0.663 0.230 0.329- 6 1.49
12 0.708 0.292 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.318 0.893 0.464- 18 0.75
16 0.467 0.668 0.326- 8 1.49
17 0.607 0.683 0.529- 8 1.49
18 0.273 0.833 0.453- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470887920 0.228473920 0.492772720
0.586962610 0.458728150 0.410519680
0.315396510 0.348018250 0.680012140
0.376341200 0.569696910 0.539551320
0.330285950 0.220650250 0.576865060
0.611797020 0.300592670 0.449938540
0.300791580 0.512357110 0.673023960
0.512126420 0.599532930 0.449805200
0.330083630 0.096607460 0.658732260
0.218228780 0.222438530 0.478553100
0.662844930 0.230269420 0.329436030
0.708094580 0.291535560 0.563916790
0.157170020 0.548656700 0.660571100
0.363661550 0.568251750 0.795903760
0.317920160 0.892745320 0.463545240
0.467323700 0.667793630 0.325643180
0.606844520 0.683348190 0.528796330
0.273325180 0.832821120 0.453471380
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)
0.47088792 0.22847392 0.49277272
0.58696261 0.45872815 0.41051968
0.31539651 0.34801825 0.68001214
0.37634120 0.56969691 0.53955132
0.33028595 0.22065025 0.57686506
0.61179702 0.30059267 0.44993854
0.30079158 0.51235711 0.67302396
0.51212642 0.59953293 0.44980520
0.33008363 0.09660746 0.65873226
0.21822878 0.22243853 0.47855310
0.66284493 0.23026942 0.32943603
0.70809458 0.29153556 0.56391679
0.15717002 0.54865670 0.66057110
0.36366155 0.56825175 0.79590376
0.31792016 0.89274532 0.46354524
0.46732370 0.66779363 0.32564318
0.60684452 0.68334819 0.52879633
0.27332518 0.83282112 0.45347138
position of ions in cartesian coordinates (Angst):
4.70887920 2.28473920 4.92772720
5.86962610 4.58728150 4.10519680
3.15396510 3.48018250 6.80012140
3.76341200 5.69696910 5.39551320
3.30285950 2.20650250 5.76865060
6.11797020 3.00592670 4.49938540
3.00791580 5.12357110 6.73023960
5.12126420 5.99532930 4.49805200
3.30083630 0.96607460 6.58732260
2.18228780 2.22438530 4.78553100
6.62844930 2.30269420 3.29436030
7.08094580 2.91535560 5.63916790
1.57170020 5.48656700 6.60571100
3.63661550 5.68251750 7.95903760
3.17920160 8.92745320 4.63545240
4.67323700 6.67793630 3.25643180
6.06844520 6.83348190 5.28796330
2.73325180 8.32821120 4.53471380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4054 (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) : 0.3736355E+03 (-0.1427716E+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 = 1070.41117210
-Hartree energ DENC = -2862.43020235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03368064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00812396
eigenvalues EBANDS = -267.11206277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.63552957 eV
energy without entropy = 373.62740561 energy(sigma->0) = 373.63282158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3699480E+03 (-0.3578325E+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 = 1070.41117210
-Hartree energ DENC = -2862.43020235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03368064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149306
eigenvalues EBANDS = -637.05347938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68748207 eV
energy without entropy = 3.68598900 energy(sigma->0) = 3.68698438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003875E+03 (-0.1000792E+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 = 1070.41117210
-Hartree energ DENC = -2862.43020235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03368064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01506175
eigenvalues EBANDS = -737.45452537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69999525 eV
energy without entropy = -96.71505699 energy(sigma->0) = -96.70501583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4521518E+01 (-0.4508764E+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 = 1070.41117210
-Hartree energ DENC = -2862.43020235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03368064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837452
eigenvalues EBANDS = -741.97935571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22151281 eV
energy without entropy = -101.23988733 energy(sigma->0) = -101.22763765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8895892E-01 (-0.8890384E-01)
number of electron 50.0000135 magnetization
augmentation part 2.7021990 magnetization
Broyden mixing:
rms(total) = 0.22664E+01 rms(broyden)= 0.22655E+01
rms(prec ) = 0.27701E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -2862.43020235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03368064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01802048
eigenvalues EBANDS = -742.06796058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31047173 eV
energy without entropy = -101.32849221 energy(sigma->0) = -101.31647855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667237E+01 (-0.3103473E+01)
number of electron 50.0000115 magnetization
augmentation part 2.1333067 magnetization
Broyden mixing:
rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01
rms(prec ) = 0.13182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -2964.45037602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86797924
PAW double counting = 3150.85992839 -3089.25076965
entropy T*S EENTRO = 0.02197106
eigenvalues EBANDS = -636.73829085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64323453 eV
energy without entropy = -92.66520560 energy(sigma->0) = -92.65055822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8597012E+00 (-0.1734121E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0470689 magnetization
Broyden mixing:
rms(total) = 0.47873E+00 rms(broyden)= 0.47866E+00
rms(prec ) = 0.58235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1177 1.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -2990.83484053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04293086
PAW double counting = 4856.05941388 -4794.57470052
entropy T*S EENTRO = 0.01854295
eigenvalues EBANDS = -611.54120329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78353336 eV
energy without entropy = -91.80207630 energy(sigma->0) = -91.78971434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3737643E+00 (-0.5416285E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0661497 magnetization
Broyden mixing:
rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.22143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1938 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3006.37591806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33894303
PAW double counting = 5616.62987671 -5555.15588101
entropy T*S EENTRO = 0.01592161
eigenvalues EBANDS = -596.90903459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40976901 eV
energy without entropy = -91.42569062 energy(sigma->0) = -91.41507621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8139393E-01 (-0.1300649E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0681159 magnetization
Broyden mixing:
rms(total) = 0.42090E-01 rms(broyden)= 0.42070E-01
rms(prec ) = 0.84540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
2.4318 1.0957 1.0957 1.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3022.10624539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34310878
PAW double counting = 5915.59265774 -5854.17233696
entropy T*S EENTRO = 0.01588753
eigenvalues EBANDS = -582.04777009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32837509 eV
energy without entropy = -91.34426262 energy(sigma->0) = -91.33367093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8272377E-02 (-0.4279676E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0579459 magnetization
Broyden mixing:
rms(total) = 0.29448E-01 rms(broyden)= 0.29436E-01
rms(prec ) = 0.52157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
2.5003 2.5003 0.9563 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3031.82176849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72596415
PAW double counting = 5927.22623267 -5865.82029530
entropy T*S EENTRO = 0.01654046
eigenvalues EBANDS = -572.69309948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32010271 eV
energy without entropy = -91.33664317 energy(sigma->0) = -91.32561619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4731426E-02 (-0.1226024E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0648066 magnetization
Broyden mixing:
rms(total) = 0.14244E-01 rms(broyden)= 0.14237E-01
rms(prec ) = 0.29236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.7847 1.9268 1.9268 0.9554 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3033.17497534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63860232
PAW double counting = 5846.24693737 -5784.79458419
entropy T*S EENTRO = 0.01646946
eigenvalues EBANDS = -571.30360704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32483413 eV
energy without entropy = -91.34130359 energy(sigma->0) = -91.33032395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2921690E-02 (-0.2612471E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0647046 magnetization
Broyden mixing:
rms(total) = 0.97848E-02 rms(broyden)= 0.97840E-02
rms(prec ) = 0.18380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7645
3.5255 2.4471 2.1440 1.1543 1.1543 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3036.04453320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74029173
PAW double counting = 5867.51359802 -5806.06018353
entropy T*S EENTRO = 0.01646573
eigenvalues EBANDS = -568.53971787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32775583 eV
energy without entropy = -91.34422156 energy(sigma->0) = -91.33324440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3369914E-02 (-0.1389658E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0628796 magnetization
Broyden mixing:
rms(total) = 0.46187E-02 rms(broyden)= 0.46162E-02
rms(prec ) = 0.92168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
3.8787 2.3845 2.2349 0.9432 1.3309 1.1929 1.2002 1.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3037.66309054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75600162
PAW double counting = 5865.70126018 -5804.24693631
entropy T*S EENTRO = 0.01653422
eigenvalues EBANDS = -566.94121820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33112574 eV
energy without entropy = -91.34765996 energy(sigma->0) = -91.33663715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3617131E-02 (-0.1019047E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0635040 magnetization
Broyden mixing:
rms(total) = 0.45993E-02 rms(broyden)= 0.45969E-02
rms(prec ) = 0.68997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
5.2283 2.6254 2.2966 1.4423 0.9241 1.0512 1.0512 1.0810 1.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.10830609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74946302
PAW double counting = 5867.49002986 -5806.03562239
entropy T*S EENTRO = 0.01656425
eigenvalues EBANDS = -566.49319483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33474287 eV
energy without entropy = -91.35130712 energy(sigma->0) = -91.34026429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8613299E-03 (-0.2837394E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0624178 magnetization
Broyden mixing:
rms(total) = 0.34506E-02 rms(broyden)= 0.34496E-02
rms(prec ) = 0.50321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
5.7188 2.7173 2.1919 1.8789 1.1322 1.1322 0.9414 0.9414 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.39388116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76017533
PAW double counting = 5872.06787850 -5810.61643040
entropy T*S EENTRO = 0.01657242
eigenvalues EBANDS = -566.21624217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33560420 eV
energy without entropy = -91.35217662 energy(sigma->0) = -91.34112834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1014240E-02 (-0.2461595E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0626515 magnetization
Broyden mixing:
rms(total) = 0.14389E-02 rms(broyden)= 0.14366E-02
rms(prec ) = 0.25435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
6.7966 3.1332 2.5234 1.9529 1.1666 1.1666 1.2052 0.9660 0.9660 0.9591
0.9591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.36258343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75340031
PAW double counting = 5868.76632003 -5807.31360346
entropy T*S EENTRO = 0.01655036
eigenvalues EBANDS = -566.24302554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33661844 eV
energy without entropy = -91.35316880 energy(sigma->0) = -91.34213523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8425447E-03 (-0.9416922E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0629671 magnetization
Broyden mixing:
rms(total) = 0.14326E-02 rms(broyden)= 0.14323E-02
rms(prec ) = 0.19147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
6.9598 3.4575 2.5580 2.1467 1.7544 1.1459 1.1459 0.9259 0.9628 0.9628
0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.32556210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74999995
PAW double counting = 5868.22990813 -5806.77651283
entropy T*S EENTRO = 0.01653447
eigenvalues EBANDS = -566.27815189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33746098 eV
energy without entropy = -91.35399545 energy(sigma->0) = -91.34297247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2863004E-03 (-0.3512453E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0630950 magnetization
Broyden mixing:
rms(total) = 0.94638E-03 rms(broyden)= 0.94608E-03
rms(prec ) = 0.11975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0642
7.2934 4.1451 2.5805 2.5805 1.7056 0.9881 0.9881 1.1859 1.1859 1.2444
1.0770 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.27800676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74738381
PAW double counting = 5866.77610597 -5805.32213583
entropy T*S EENTRO = 0.01653917
eigenvalues EBANDS = -566.32395695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33774729 eV
energy without entropy = -91.35428645 energy(sigma->0) = -91.34326034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1116019E-03 (-0.3579511E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0627852 magnetization
Broyden mixing:
rms(total) = 0.77132E-03 rms(broyden)= 0.77055E-03
rms(prec ) = 0.98461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.6075 4.4434 2.6503 2.5189 1.7809 0.9992 0.9992 1.3940 1.1740 1.1740
0.9863 0.9863 0.8952 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.29598084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74857120
PAW double counting = 5867.75444160 -5806.30111377
entropy T*S EENTRO = 0.01654905
eigenvalues EBANDS = -566.30664943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33785889 eV
energy without entropy = -91.35440793 energy(sigma->0) = -91.34337524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1571424E-04 (-0.3196394E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0628046 magnetization
Broyden mixing:
rms(total) = 0.45652E-03 rms(broyden)= 0.45650E-03
rms(prec ) = 0.57758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.7230 4.5204 2.6254 2.6254 1.9307 1.0604 1.0604 1.2849 1.1688 1.1688
1.0312 1.0312 0.9385 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.29550232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74871388
PAW double counting = 5867.96865648 -5806.51525098
entropy T*S EENTRO = 0.01654489
eigenvalues EBANDS = -566.30735985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33787460 eV
energy without entropy = -91.35441949 energy(sigma->0) = -91.34338956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1617192E-04 (-0.5991660E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0628065 magnetization
Broyden mixing:
rms(total) = 0.13822E-03 rms(broyden)= 0.13749E-03
rms(prec ) = 0.18372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
7.8835 4.7115 2.7761 2.5006 2.0180 1.7632 1.0467 1.0467 1.1688 1.1688
1.1118 1.1118 0.9621 0.9621 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.29603411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74894670
PAW double counting = 5868.03729855 -5806.58394580
entropy T*S EENTRO = 0.01654320
eigenvalues EBANDS = -566.30702261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33789077 eV
energy without entropy = -91.35443397 energy(sigma->0) = -91.34340517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7967528E-05 (-0.1580227E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0628065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.41117210
-Hartree energ DENC = -3038.29488511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74883605
PAW double counting = 5867.92718626 -5806.47381613
entropy T*S EENTRO = 0.01654216
eigenvalues EBANDS = -566.30808526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33789874 eV
energy without entropy = -91.35444090 energy(sigma->0) = -91.34341279
--------------------------------------------------------------------------------------------------------
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 -79.7086 2 -79.7209 3 -79.6709 4 -79.7247 5 -93.1250
6 -93.1728 7 -93.1483 8 -93.1991 9 -39.6814 10 -39.6261
11 -39.6732 12 -39.6564 13 -39.6855 14 -39.7094 15 -40.4232
16 -39.7155 17 -39.6965 18 -40.4285
E-fermi : -5.7268 XC(G=0): -2.6042 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7834 2.00000
3 -23.7647 2.00000
4 -23.2241 2.00000
5 -14.2967 2.00000
6 -13.1524 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
13.685 -16.768 -0.031 -0.020 -0.000 0.039 0.026 0.000
-16.768 20.576 0.039 0.026 0.000 -0.050 -0.033 -0.001
-0.031 0.039 -10.244 0.012 -0.039 12.654 -0.016 0.051
-0.020 0.026 0.012 -10.251 0.061 -0.016 12.663 -0.082
-0.000 0.000 -0.039 0.061 -10.358 0.051 -0.082 12.806
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0.026 -0.033 -0.016 12.663 -0.082 0.021 -15.561 0.110
0.000 -0.001 0.051 -0.082 12.806 -0.069 0.110 -15.754
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.052 -0.084 0.428 0.015 -0.024 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 218.75267 1165.67914 -314.02268 -21.64135 -47.31079 -728.37353
Hartree 894.82581 1630.15536 513.31100 -25.69357 -34.92126 -474.36030
E(xc) -204.39860 -203.92901 -204.78261 0.10968 -0.01908 -0.61832
Local -1689.57006 -3354.77617 -789.97942 51.55725 81.74401 1179.28244
n-local 14.46603 14.17864 15.15403 -0.79118 0.08526 1.06944
augment 7.59235 7.03453 7.98427 -0.01967 0.02293 0.74332
Kinetic 747.28125 730.95862 761.59134 -3.58055 0.57878 22.02800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5174964 -3.1658348 -3.2110198 -0.0593774 0.1798274 -0.2289553
in kB -5.6356531 -5.0722287 -5.1446232 -0.0951331 0.2881154 -0.3668270
external PRESSURE = -5.2841683 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.177E+03 0.640E+02 0.293E+02 -.189E+03 -.723E+02 0.164E+00 0.126E+02 0.838E+01 0.847E-04 -.621E-04 0.196E-03
-.154E+03 -.508E+02 0.144E+03 0.164E+03 0.536E+02 -.160E+03 -.958E+01 -.288E+01 0.155E+02 0.174E-03 0.165E-03 -.307E-03
0.919E+02 0.644E+02 -.196E+03 -.917E+02 -.712E+02 0.217E+03 -.119E+00 0.695E+01 -.212E+02 -.117E-03 -.696E-04 0.422E-03
0.877E+02 -.147E+03 0.238E+02 -.990E+02 0.153E+03 -.334E+02 0.116E+02 -.570E+01 0.937E+01 -.106E-03 0.258E-03 0.102E-03
0.113E+03 0.143E+03 -.742E+01 -.116E+03 -.145E+03 0.713E+01 0.259E+01 0.213E+01 0.274E+00 -.685E-03 0.127E-03 0.705E-03
-.165E+03 0.867E+02 0.355E+02 0.168E+03 -.886E+02 -.356E+02 -.302E+01 0.196E+01 -.358E-01 0.571E-03 0.751E-03 -.311E-03
0.102E+03 -.968E+02 -.134E+03 -.103E+03 0.986E+02 0.136E+03 0.147E+01 -.197E+01 -.183E+01 0.158E-03 -.108E-03 -.565E-04
-.645E+02 -.159E+03 0.638E+02 0.658E+02 0.162E+03 -.646E+02 -.156E+01 -.321E+01 0.986E+00 -.666E-04 -.324E-03 0.281E-04
0.965E+01 0.424E+02 -.277E+02 -.964E+01 -.450E+02 0.295E+02 0.845E-02 0.267E+01 -.177E+01 -.423E-04 -.403E-04 0.600E-04
0.444E+02 0.148E+02 0.290E+02 -.468E+02 -.148E+02 -.311E+02 0.237E+01 -.321E-01 0.208E+01 -.475E-04 -.149E-06 0.392E-04
-.284E+02 0.269E+02 0.394E+02 0.295E+02 -.284E+02 -.420E+02 -.109E+01 0.153E+01 0.261E+01 0.362E-04 0.895E-05 -.613E-04
-.436E+02 0.119E+02 -.293E+02 0.455E+02 -.120E+02 0.316E+02 -.202E+01 0.205E+00 -.238E+01 0.373E-04 0.437E-04 0.312E-04
0.500E+02 -.187E+02 -.938E+01 -.531E+02 0.195E+02 0.914E+01 0.308E+01 -.777E+00 0.280E+00 0.171E-04 -.625E-05 0.521E-04
-.808E+01 -.242E+02 -.483E+02 0.939E+01 0.254E+02 0.509E+02 -.134E+01 -.119E+01 -.262E+01 0.171E-05 0.176E-04 0.199E-04
-.257E+01 -.181E+02 0.407E+01 0.546E+01 0.220E+02 -.342E+01 -.296E+01 -.397E+01 -.665E+00 0.892E-05 -.426E-04 0.268E-04
0.574E+01 -.303E+02 0.441E+02 -.666E+01 0.317E+02 -.468E+02 0.987E+00 -.148E+01 0.268E+01 0.179E-04 0.130E-04 -.125E-04
-.356E+02 -.363E+02 -.172E+02 0.376E+02 0.380E+02 0.188E+02 -.201E+01 -.177E+01 -.166E+01 -.489E-04 -.510E-05 -.342E-06
0.253E+02 0.486E+01 0.105E+02 -.282E+02 -.877E+01 -.111E+02 0.297E+01 0.399E+01 0.671E+00 0.722E-04 0.312E-04 0.387E-04
-----------------------------------------------------------------------------------------------
-.151E+01 -.908E+01 -.107E+02 -.604E-13 0.320E-13 -.675E-13 0.154E+01 0.909E+01 0.107E+02 0.650E-04 0.758E-03 0.971E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70888 2.28474 4.92773 0.014075 -0.051188 0.018522
5.86963 4.58728 4.10520 0.038939 -0.106480 0.024353
3.15397 3.48018 6.80012 -0.000277 0.137505 0.029418
3.76341 5.69697 5.39551 0.313371 0.150881 -0.239806
3.30286 2.20650 5.76865 -0.028284 -0.035440 -0.020594
6.11797 3.00593 4.49939 -0.021257 0.039934 -0.042516
3.00792 5.12357 6.73024 -0.015612 -0.127654 0.044888
5.12126 5.99533 4.49805 -0.251214 -0.065672 0.203542
3.30084 0.96607 6.58732 0.011458 0.020890 -0.004740
2.18229 2.22439 4.78553 0.009887 -0.015537 0.012739
6.62845 2.30269 3.29436 0.010227 0.050549 0.008286
7.08095 2.91536 5.63917 -0.057876 0.052648 -0.055971
1.57170 5.48657 6.60571 -0.007392 0.007488 0.041511
3.63662 5.68252 7.95904 -0.032545 -0.018737 -0.011831
3.17920 8.92745 4.63545 -0.065966 -0.050205 -0.014250
4.67324 6.67794 3.25643 0.068141 -0.063501 -0.000023
6.06845 6.83348 5.28796 -0.033197 -0.008106 -0.005910
2.73325 8.32821 4.53471 0.047525 0.082625 0.012383
-----------------------------------------------------------------------------------
total drift: 0.030962 0.009037 -0.002977
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3378987409 eV
energy without entropy= -91.3544408993 energy(sigma->0) = -91.34341279
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.219
2 1.235 2.973 0.005 4.213
3 1.239 2.966 0.005 4.210
4 1.234 2.976 0.005 4.215
5 0.672 0.956 0.307 1.935
6 0.670 0.951 0.305 1.927
7 0.673 0.956 0.305 1.935
8 0.671 0.949 0.301 1.921
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 0.151 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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.930
User time (sec): 158.214
System time (sec): 0.716
Elapsed time (sec): 159.139
Maximum memory used (kb): 887656.
Average memory used (kb): N/A
Minor page faults: 143526
Major page faults: 0
Voluntary context switches: 2077