./iterations/neb0_image08_iter159_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 03:54:17
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 0.229 0.493- 5 1.64 6 1.64
2 0.586 0.459 0.410- 6 1.65 8 1.65
3 0.317 0.348 0.680- 7 1.64 5 1.65
4 0.378 0.571 0.540- 8 1.63 7 1.65
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.611 0.302 0.450- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.511 0.600 0.451- 16 1.49 17 1.49 4 1.63 2 1.65
9 0.329 0.096 0.658- 5 1.48
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.707 0.292 0.564- 6 1.50
13 0.157 0.549 0.659- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.319 0.890 0.462- 18 0.75
16 0.465 0.670 0.327- 8 1.49
17 0.607 0.683 0.530- 8 1.49
18 0.274 0.831 0.452- 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)
0.470621040 0.228548760 0.493299550
0.586260930 0.459245760 0.409818750
0.316895220 0.348414260 0.679951410
0.377520850 0.570905300 0.539624060
0.329973660 0.220096080 0.576813300
0.611307560 0.301533540 0.449634230
0.301241630 0.511855870 0.673421200
0.510961210 0.600345300 0.450880670
0.329220270 0.095639670 0.657669750
0.218363810 0.223207950 0.478739860
0.662868140 0.230184890 0.329764400
0.707498580 0.292392090 0.563776410
0.157215690 0.548613260 0.659479820
0.364404440 0.568360520 0.796473530
0.319024680 0.889821300 0.462235750
0.465041740 0.670041950 0.327349650
0.607389870 0.682565300 0.529726680
0.274276930 0.830746090 0.452398790
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)
0.47062104 0.22854876 0.49329955
0.58626093 0.45924576 0.40981875
0.31689522 0.34841426 0.67995141
0.37752085 0.57090530 0.53962406
0.32997366 0.22009608 0.57681330
0.61130756 0.30153354 0.44963423
0.30124163 0.51185587 0.67342120
0.51096121 0.60034530 0.45088067
0.32922027 0.09563967 0.65766975
0.21836381 0.22320795 0.47873986
0.66286814 0.23018489 0.32976440
0.70749858 0.29239209 0.56377641
0.15721569 0.54861326 0.65947982
0.36440444 0.56836052 0.79647353
0.31902468 0.88982130 0.46223575
0.46504174 0.67004195 0.32734965
0.60738987 0.68256530 0.52972668
0.27427693 0.83074609 0.45239879
position of ions in cartesian coordinates (Angst):
4.70621040 2.28548760 4.93299550
5.86260930 4.59245760 4.09818750
3.16895220 3.48414260 6.79951410
3.77520850 5.70905300 5.39624060
3.29973660 2.20096080 5.76813300
6.11307560 3.01533540 4.49634230
3.01241630 5.11855870 6.73421200
5.10961210 6.00345300 4.50880670
3.29220270 0.95639670 6.57669750
2.18363810 2.23207950 4.78739860
6.62868140 2.30184890 3.29764400
7.07498580 2.92392090 5.63776410
1.57215690 5.48613260 6.59479820
3.64404440 5.68360520 7.96473530
3.19024680 8.89821300 4.62235750
4.65041740 6.70041950 3.27349650
6.07389870 6.82565300 5.29726680
2.74276930 8.30746090 4.52398790
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739263E+03 (-0.1427833E+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 = 1073.54325382
-Hartree energ DENC = -2865.23836624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05041025
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00651807
eigenvalues EBANDS = -267.16028602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.92634787 eV
energy without entropy = 373.91982980 energy(sigma->0) = 373.92417518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3702539E+03 (-0.3581409E+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 = 1073.54325382
-Hartree energ DENC = -2865.23836624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05041025
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146085
eigenvalues EBANDS = -637.40909708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67247960 eV
energy without entropy = 3.67101875 energy(sigma->0) = 3.67199265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003296E+03 (-0.1000224E+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 = 1073.54325382
-Hartree energ DENC = -2865.23836624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05041025
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461592
eigenvalues EBANDS = -737.75183935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65710761 eV
energy without entropy = -96.67172353 energy(sigma->0) = -96.66197958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4568801E+01 (-0.4555360E+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 = 1073.54325382
-Hartree energ DENC = -2865.23836624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05041025
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01786145
eigenvalues EBANDS = -742.32388631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22590904 eV
energy without entropy = -101.24377049 energy(sigma->0) = -101.23186286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9013574E-01 (-0.9007952E-01)
number of electron 50.0000196 magnetization
augmentation part 2.7038248 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27727E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -2865.23836624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05041025
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01752419
eigenvalues EBANDS = -742.41368480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31604478 eV
energy without entropy = -101.33356898 energy(sigma->0) = -101.32188618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8680758E+01 (-0.3104503E+01)
number of electron 50.0000168 magnetization
augmentation part 2.1347948 magnetization
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.13184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -2967.33574889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88703517
PAW double counting = 3153.53679599 -3091.92920362
entropy T*S EENTRO = 0.01997547
eigenvalues EBANDS = -636.99254629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63528716 eV
energy without entropy = -92.65526263 energy(sigma->0) = -92.64194565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8599550E+00 (-0.1741768E+00)
number of electron 50.0000166 magnetization
augmentation part 2.0485035 magnetization
Broyden mixing:
rms(total) = 0.47871E+00 rms(broyden)= 0.47865E+00
rms(prec ) = 0.58225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1173 1.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -2993.82497114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06616384
PAW double counting = 4861.02726701 -4799.54516943
entropy T*S EENTRO = 0.01710896
eigenvalues EBANDS = -611.69413642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77533216 eV
energy without entropy = -91.79244112 energy(sigma->0) = -91.78103514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3742333E+00 (-0.5366511E-01)
number of electron 50.0000167 magnetization
augmentation part 2.0674432 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1975 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3009.36391347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36189829
PAW double counting = 5622.46784802 -5560.99730524
entropy T*S EENTRO = 0.01478953
eigenvalues EBANDS = -597.06282096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40109882 eV
energy without entropy = -91.41588834 energy(sigma->0) = -91.40602866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8121721E-01 (-0.1323459E-01)
number of electron 50.0000167 magnetization
augmentation part 2.0695849 magnetization
Broyden mixing:
rms(total) = 0.42111E-01 rms(broyden)= 0.42090E-01
rms(prec ) = 0.84500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
2.4384 1.0965 1.0965 1.7024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3025.07919403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36644265
PAW double counting = 5925.58092857 -5864.16333078
entropy T*S EENTRO = 0.01452735
eigenvalues EBANDS = -582.21766038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31988160 eV
energy without entropy = -91.33440896 energy(sigma->0) = -91.32472405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8031741E-02 (-0.4430828E-02)
number of electron 50.0000166 magnetization
augmentation part 2.0591344 magnetization
Broyden mixing:
rms(total) = 0.29789E-01 rms(broyden)= 0.29777E-01
rms(prec ) = 0.52196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
2.4808 2.4808 0.9538 1.1638 1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3034.92317441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75248141
PAW double counting = 5936.12148343 -5874.71877227
entropy T*S EENTRO = 0.01495995
eigenvalues EBANDS = -572.73723299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31184986 eV
energy without entropy = -91.32680982 energy(sigma->0) = -91.31683651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4461516E-02 (-0.1220622E-02)
number of electron 50.0000166 magnetization
augmentation part 2.0658527 magnetization
Broyden mixing:
rms(total) = 0.13321E-01 rms(broyden)= 0.13313E-01
rms(prec ) = 0.28914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.8050 1.9123 1.9123 0.9572 1.1677 1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3036.07773398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66317659
PAW double counting = 5858.60361268 -5797.15518134
entropy T*S EENTRO = 0.01490768
eigenvalues EBANDS = -571.54349803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31631138 eV
energy without entropy = -91.33121905 energy(sigma->0) = -91.32128060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3010867E-02 (-0.2755173E-03)
number of electron 50.0000166 magnetization
augmentation part 2.0663380 magnetization
Broyden mixing:
rms(total) = 0.10512E-01 rms(broyden)= 0.10511E-01
rms(prec ) = 0.18918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
3.4695 2.5233 2.0144 1.1490 1.1490 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3038.96320401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75960932
PAW double counting = 5875.34847596 -5813.89719014
entropy T*S EENTRO = 0.01482068
eigenvalues EBANDS = -568.76023908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31932225 eV
energy without entropy = -91.33414293 energy(sigma->0) = -91.32426247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3379726E-02 (-0.1223120E-03)
number of electron 50.0000166 magnetization
augmentation part 2.0646304 magnetization
Broyden mixing:
rms(total) = 0.45505E-02 rms(broyden)= 0.45485E-02
rms(prec ) = 0.91602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
4.1022 2.5141 2.1510 0.9419 1.1804 1.1804 1.1864 1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3040.51237757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77157845
PAW double counting = 5873.17930575 -5811.72760002
entropy T*S EENTRO = 0.01488038
eigenvalues EBANDS = -567.22689399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32270197 eV
energy without entropy = -91.33758235 energy(sigma->0) = -91.32766210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3151682E-02 (-0.6882317E-04)
number of electron 50.0000166 magnetization
augmentation part 2.0639557 magnetization
Broyden mixing:
rms(total) = 0.33780E-02 rms(broyden)= 0.33755E-02
rms(prec ) = 0.57555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
5.3839 2.6706 2.3000 1.4341 0.9250 1.1099 1.1099 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.16183720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77975142
PAW double counting = 5879.79533368 -5818.34537055
entropy T*S EENTRO = 0.01497665
eigenvalues EBANDS = -566.58711267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32585365 eV
energy without entropy = -91.34083030 energy(sigma->0) = -91.33084587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1481126E-02 (-0.1848487E-04)
number of electron 50.0000166 magnetization
augmentation part 2.0632589 magnetization
Broyden mixing:
rms(total) = 0.37266E-02 rms(broyden)= 0.37260E-02
rms(prec ) = 0.51609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
5.8851 2.7121 2.3658 1.8909 0.9572 0.9572 1.1078 1.1078 1.1383 1.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.40642811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78550053
PAW double counting = 5882.48087477 -5821.03273407
entropy T*S EENTRO = 0.01494647
eigenvalues EBANDS = -566.34789938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32733478 eV
energy without entropy = -91.34228125 energy(sigma->0) = -91.33231694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1341081E-02 (-0.3324684E-04)
number of electron 50.0000166 magnetization
augmentation part 2.0644634 magnetization
Broyden mixing:
rms(total) = 0.15390E-02 rms(broyden)= 0.15364E-02
rms(prec ) = 0.23686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
6.8258 3.1766 2.5292 1.9795 1.1594 1.1594 1.2443 0.9491 0.9491 1.0086
1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.27317667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77179700
PAW double counting = 5875.93838977 -5814.48742718
entropy T*S EENTRO = 0.01489899
eigenvalues EBANDS = -566.47156279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32867586 eV
energy without entropy = -91.34357485 energy(sigma->0) = -91.33364219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4391789E-03 (-0.4434480E-05)
number of electron 50.0000166 magnetization
augmentation part 2.0645820 magnetization
Broyden mixing:
rms(total) = 0.14475E-02 rms(broyden)= 0.14473E-02
rms(prec ) = 0.18886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0013
6.9809 3.3555 2.5754 2.2916 1.5449 1.0801 1.0801 0.9222 0.9821 0.9821
1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.26126344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77068331
PAW double counting = 5876.19214874 -5814.74128137
entropy T*S EENTRO = 0.01491987
eigenvalues EBANDS = -566.48272715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32911504 eV
energy without entropy = -91.34403490 energy(sigma->0) = -91.33408833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2697439E-03 (-0.6053621E-05)
number of electron 50.0000166 magnetization
augmentation part 2.0645084 magnetization
Broyden mixing:
rms(total) = 0.11876E-02 rms(broyden)= 0.11869E-02
rms(prec ) = 0.14783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
7.2493 3.9050 2.4641 2.4641 1.7852 1.1548 1.1548 1.0437 1.0437 0.9362
0.9362 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.23108639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76905272
PAW double counting = 5876.12890008 -5814.67800188
entropy T*S EENTRO = 0.01494406
eigenvalues EBANDS = -566.51159838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32938478 eV
energy without entropy = -91.34432884 energy(sigma->0) = -91.33436613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5866888E-04 (-0.1378314E-05)
number of electron 50.0000166 magnetization
augmentation part 2.0642536 magnetization
Broyden mixing:
rms(total) = 0.45542E-03 rms(broyden)= 0.45510E-03
rms(prec ) = 0.60201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.5407 4.2596 2.6916 2.3341 1.8603 1.0123 1.0123 1.1692 1.1692 1.0748
1.0748 0.9530 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.25768583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77102509
PAW double counting = 5877.28786168 -5815.83759438
entropy T*S EENTRO = 0.01493320
eigenvalues EBANDS = -566.48638823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32944345 eV
energy without entropy = -91.34437665 energy(sigma->0) = -91.33442119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2722175E-04 (-0.6616406E-06)
number of electron 50.0000166 magnetization
augmentation part 2.0642044 magnetization
Broyden mixing:
rms(total) = 0.17807E-03 rms(broyden)= 0.17766E-03
rms(prec ) = 0.27282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
7.8156 4.5453 2.6434 2.5716 1.8551 1.6537 1.0064 1.0064 1.1621 1.1621
1.1027 1.1027 0.9072 0.9072 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.25970066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77128454
PAW double counting = 5877.40925566 -5815.95901427
entropy T*S EENTRO = 0.01492877
eigenvalues EBANDS = -566.48462974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32947067 eV
energy without entropy = -91.34439945 energy(sigma->0) = -91.33444693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2884418E-04 (-0.4718334E-06)
number of electron 50.0000166 magnetization
augmentation part 2.0642307 magnetization
Broyden mixing:
rms(total) = 0.20078E-03 rms(broyden)= 0.20065E-03
rms(prec ) = 0.26487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.9616 4.8040 2.8945 2.6372 2.1500 1.8124 1.0236 1.0236 1.1316 1.1316
0.9269 0.9269 1.0222 1.0222 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.24871248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77080293
PAW double counting = 5877.29694725 -5815.84667224
entropy T*S EENTRO = 0.01492410
eigenvalues EBANDS = -566.49519409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32949952 eV
energy without entropy = -91.34442362 energy(sigma->0) = -91.33447422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5798970E-05 (-0.1095791E-06)
number of electron 50.0000166 magnetization
augmentation part 2.0642307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.54325382
-Hartree energ DENC = -3041.25099812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77093236
PAW double counting = 5877.48102808 -5816.03078506
entropy T*S EENTRO = 0.01492793
eigenvalues EBANDS = -566.49301552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32950532 eV
energy without entropy = -91.34443325 energy(sigma->0) = -91.33448129
--------------------------------------------------------------------------------------------------------
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 -79.6873 2 -79.6741 3 -79.7177 4 -79.7603 5 -93.1532
6 -93.1505 7 -93.2057 8 -93.1386 9 -39.7386 10 -39.6754
11 -39.6493 12 -39.6200 13 -39.6999 14 -39.7243 15 -40.4642
16 -39.6413 17 -39.6374 18 -40.4697
E-fermi : -5.7103 XC(G=0): -2.6034 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7915 2.00000
3 -23.7722 2.00000
4 -23.2282 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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-16.764 20.571 0.039 0.026 -0.001 -0.049 -0.032 0.001
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-0.020 0.026 0.012 -10.247 0.062 -0.016 12.657 -0.082
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total augmentation occupancy for first ion, spin component: 1
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0.108 0.100 2.255 -0.028 0.075 0.271 -0.018 0.053
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-0.002 -0.001 0.053 -0.084 0.427 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 214.36176 1171.10379 -311.92435 -20.66946 -48.43946 -728.46396
Hartree 889.75556 1634.82967 516.66641 -26.29033 -34.79176 -473.93319
E(xc) -204.43108 -203.95179 -204.79272 0.10557 -0.01071 -0.61081
Local -1679.95889 -3364.81345 -795.50332 51.52935 82.64056 1178.82460
n-local 14.61201 14.22626 14.76665 -0.71322 -0.14382 1.02023
augment 7.59350 7.02333 8.02230 -0.03976 0.05020 0.74374
Kinetic 747.46524 730.78317 761.94507 -3.74982 0.77612 21.79312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0688582 -3.2659650 -3.2869113 0.1723325 0.0811382 -0.6262779
in kB -4.9168551 -5.2326552 -5.2662147 0.2761073 0.1299978 -1.0034082
external PRESSURE = -5.1385750 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.177E+03 0.639E+02 0.311E+02 -.189E+03 -.721E+02 -.284E+00 0.125E+02 0.817E+01 0.104E-03 -.550E-04 0.103E-03
-.153E+03 -.513E+02 0.147E+03 0.163E+03 0.548E+02 -.163E+03 -.944E+01 -.343E+01 0.158E+02 0.372E-03 0.236E-03 -.578E-03
0.902E+02 0.651E+02 -.196E+03 -.893E+02 -.725E+02 0.217E+03 -.903E+00 0.725E+01 -.209E+02 -.171E-03 -.197E-05 0.558E-03
0.902E+02 -.146E+03 0.194E+02 -.103E+03 0.151E+03 -.276E+02 0.122E+02 -.580E+01 0.855E+01 0.176E-04 0.212E-03 0.100E-03
0.115E+03 0.143E+03 -.855E+01 -.118E+03 -.145E+03 0.789E+01 0.250E+01 0.231E+01 0.693E+00 -.562E-03 0.988E-04 0.568E-03
-.164E+03 0.868E+02 0.361E+02 0.167E+03 -.886E+02 -.360E+02 -.320E+01 0.173E+01 -.309E-01 0.465E-03 0.763E-03 -.327E-03
0.102E+03 -.978E+02 -.133E+03 -.104E+03 0.993E+02 0.135E+03 0.158E+01 -.135E+01 -.217E+01 0.426E-05 -.227E-03 0.231E-03
-.688E+02 -.158E+03 0.662E+02 0.695E+02 0.161E+03 -.665E+02 -.392E+00 -.324E+01 0.646E-01 0.309E-03 -.343E-03 -.220E-03
0.993E+01 0.423E+02 -.274E+02 -.995E+01 -.450E+02 0.292E+02 0.168E-01 0.270E+01 -.175E+01 -.462E-04 -.616E-04 0.661E-04
0.446E+02 0.146E+02 0.291E+02 -.470E+02 -.145E+02 -.312E+02 0.238E+01 -.606E-01 0.211E+01 -.693E-04 -.495E-05 0.170E-04
-.284E+02 0.270E+02 0.391E+02 0.295E+02 -.285E+02 -.417E+02 -.110E+01 0.154E+01 0.258E+01 0.477E-04 0.344E-05 -.747E-04
-.437E+02 0.118E+02 -.293E+02 0.456E+02 -.120E+02 0.316E+02 -.201E+01 0.208E+00 -.238E+01 0.619E-04 0.389E-04 0.367E-04
0.499E+02 -.186E+02 -.904E+01 -.529E+02 0.193E+02 0.880E+01 0.305E+01 -.778E+00 0.311E+00 -.132E-04 -.816E-05 0.552E-04
-.802E+01 -.242E+02 -.482E+02 0.928E+01 0.253E+02 0.507E+02 -.134E+01 -.119E+01 -.260E+01 0.114E-04 0.175E-04 0.536E-04
-.271E+01 -.188E+02 0.418E+01 0.581E+01 0.229E+02 -.350E+01 -.304E+01 -.402E+01 -.665E+00 0.649E-05 -.377E-04 0.173E-04
0.590E+01 -.304E+02 0.440E+02 -.676E+01 0.318E+02 -.466E+02 0.101E+01 -.150E+01 0.262E+01 0.351E-04 0.248E-04 -.514E-04
-.361E+02 -.360E+02 -.173E+02 0.381E+02 0.378E+02 0.189E+02 -.203E+01 -.173E+01 -.166E+01 -.825E-05 0.633E-05 -.496E-05
0.257E+02 0.441E+01 0.106E+02 -.289E+02 -.852E+01 -.113E+02 0.306E+01 0.404E+01 0.674E+00 0.626E-04 0.388E-04 0.272E-04
-----------------------------------------------------------------------------------------------
-.201E+01 -.920E+01 -.942E+01 -.135E-12 -.119E-12 -.117E-12 0.204E+01 0.920E+01 0.943E+01 0.628E-03 0.699E-03 0.576E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70621 2.28549 4.93300 0.109073 -0.035856 -0.049235
5.86261 4.59246 4.09819 -0.062326 0.051531 0.037740
3.16895 3.48414 6.79951 -0.027351 -0.120112 -0.011682
3.77521 5.70905 5.39624 -0.356491 -0.120346 0.376766
3.29974 2.20096 5.76813 0.064688 0.120635 0.028309
6.11308 3.01534 4.49634 -0.053184 -0.056463 0.002483
3.01242 5.11856 6.73421 0.043213 0.189548 -0.118954
5.10961 6.00345 4.50881 0.325247 -0.031891 -0.223339
3.29220 0.95640 6.57670 0.003386 0.014529 0.036627
2.18364 2.23208 4.78740 -0.062949 -0.013028 -0.021939
6.62868 2.30185 3.29764 -0.012186 0.072884 0.014155
7.07499 2.92392 5.63776 -0.059868 0.064661 -0.060120
1.57216 5.48613 6.59480 0.099589 -0.026837 0.066565
3.64404 5.68361 7.96474 -0.087077 -0.048422 -0.085023
3.19025 8.89821 4.62236 0.053801 0.119715 0.012691
4.65042 6.70042 3.27350 0.139349 -0.107419 0.037336
6.07390 6.82565 5.29727 -0.038587 0.001774 -0.028353
2.74277 8.30746 4.52399 -0.078328 -0.074901 -0.014028
-----------------------------------------------------------------------------------
total drift: 0.035650 0.000820 0.008554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3295053161 eV
energy without entropy= -91.3444332506 energy(sigma->0) = -91.33448129
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.219
2 1.235 2.970 0.005 4.210
3 1.238 2.967 0.005 4.211
4 1.234 2.982 0.005 4.221
5 0.672 0.956 0.305 1.934
6 0.670 0.950 0.305 1.925
7 0.672 0.951 0.302 1.926
8 0.672 0.955 0.309 1.936
9 0.152 0.001 0.000 0.153
10 0.153 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 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 159.108
User time (sec): 158.212
System time (sec): 0.896
Elapsed time (sec): 159.246
Maximum memory used (kb): 891800.
Average memory used (kb): N/A
Minor page faults: 173466
Major page faults: 0
Voluntary context switches: 2575