./iterations/neb0_image08_iter185_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 05:07:12
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 0.589 0.458 0.412- 8 1.64 6 1.64
3 0.314 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.48
14 0.363 0.568 0.795- 7 1.48
15 0.315 0.897 0.468- 18 0.75
16 0.470 0.663 0.324- 8 1.48
17 0.605 0.684 0.528- 8 1.49
18 0.272 0.837 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)
0.470984460 0.227869370 0.493241340
0.589139870 0.457963260 0.412372060
0.313918050 0.347998320 0.679562090
0.377223090 0.568687510 0.538630050
0.330021420 0.220492840 0.576657620
0.611913810 0.299613680 0.449981720
0.300620180 0.512076360 0.672070090
0.512527780 0.597998570 0.449936230
0.330914480 0.097415550 0.659130700
0.218318720 0.221551890 0.478217510
0.663384430 0.230964100 0.328890690
0.708052800 0.290914890 0.563374480
0.157332310 0.549643020 0.661800670
0.363214560 0.567859500 0.794547350
0.315123980 0.896978940 0.468370960
0.470300520 0.662948690 0.323693120
0.605094440 0.684431740 0.527688770
0.272001380 0.837109630 0.452892350
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)
0.47098446 0.22786937 0.49324134
0.58913987 0.45796326 0.41237206
0.31391805 0.34799832 0.67956209
0.37722309 0.56868751 0.53863005
0.33002142 0.22049284 0.57665762
0.61191381 0.29961368 0.44998172
0.30062018 0.51207636 0.67207009
0.51252778 0.59799857 0.44993623
0.33091448 0.09741555 0.65913070
0.21831872 0.22155189 0.47821751
0.66338443 0.23096410 0.32889069
0.70805280 0.29091489 0.56337448
0.15733231 0.54964302 0.66180067
0.36321456 0.56785950 0.79454735
0.31512398 0.89697894 0.46837096
0.47030052 0.66294869 0.32369312
0.60509444 0.68443174 0.52768877
0.27200138 0.83710963 0.45289235
position of ions in cartesian coordinates (Angst):
4.70984460 2.27869370 4.93241340
5.89139870 4.57963260 4.12372060
3.13918050 3.47998320 6.79562090
3.77223090 5.68687510 5.38630050
3.30021420 2.20492840 5.76657620
6.11913810 2.99613680 4.49981720
3.00620180 5.12076360 6.72070090
5.12527780 5.97998570 4.49936230
3.30914480 0.97415550 6.59130700
2.18318720 2.21551890 4.78217510
6.63384430 2.30964100 3.28890690
7.08052800 2.90914890 5.63374480
1.57332310 5.49643020 6.61800670
3.63214560 5.67859500 7.94547350
3.15123980 8.96978940 4.68370960
4.70300520 6.62948690 3.23693120
6.05094440 6.84431740 5.27688770
2.72001380 8.37109630 4.52892350
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4053 (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) : 0.3743563E+03 (-0.1428358E+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 = 1074.33837849
-Hartree energ DENC = -2865.05459491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09438229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00857323
eigenvalues EBANDS = -267.75528216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.35627494 eV
energy without entropy = 374.34770171 energy(sigma->0) = 374.35341720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707590E+03 (-0.3585308E+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 = 1074.33837849
-Hartree energ DENC = -2865.05459491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09438229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00165123
eigenvalues EBANDS = -638.50733152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59730358 eV
energy without entropy = 3.59565235 energy(sigma->0) = 3.59675317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002710E+03 (-0.9996649E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -2865.05459491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09438229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438326
eigenvalues EBANDS = -738.79110858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67374146 eV
energy without entropy = -96.68812472 energy(sigma->0) = -96.67853588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4596030E+01 (-0.4583779E+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 = 1074.33837849
-Hartree energ DENC = -2865.05459491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09438229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01782781
eigenvalues EBANDS = -743.39058342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26977174 eV
energy without entropy = -101.28759955 energy(sigma->0) = -101.27571434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9031284E-01 (-0.9025880E-01)
number of electron 50.0000115 magnetization
augmentation part 2.7033027 magnetization
Broyden mixing:
rms(total) = 0.22762E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.27791E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -2865.05459491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09438229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01748650
eigenvalues EBANDS = -743.48055495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36008458 eV
energy without entropy = -101.37757108 energy(sigma->0) = -101.36591341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8695191E+01 (-0.3091979E+01)
number of electron 50.0000099 magnetization
augmentation part 2.1356017 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -2967.14943323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94443159
PAW double counting = 3165.26259969 -3103.66228764
entropy T*S EENTRO = 0.02044045
eigenvalues EBANDS = -638.05417380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66489325 eV
energy without entropy = -92.68533370 energy(sigma->0) = -92.67170674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8744892E+00 (-0.1725061E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0491635 magnetization
Broyden mixing:
rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00
rms(prec ) = 0.58310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1157 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -2993.82147995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14603970
PAW double counting = 4896.52715030 -4835.05904086
entropy T*S EENTRO = 0.01729750
eigenvalues EBANDS = -612.57390047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79040408 eV
energy without entropy = -91.80770158 energy(sigma->0) = -91.79616991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3757712E+00 (-0.5455869E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0678785 magnetization
Broyden mixing:
rms(total) = 0.16154E+00 rms(broyden)= 0.16153E+00
rms(prec ) = 0.21998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1921 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3009.45955581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45477784
PAW double counting = 5674.76989152 -5613.31528409
entropy T*S EENTRO = 0.01503763
eigenvalues EBANDS = -597.85302962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41463285 eV
energy without entropy = -91.42967048 energy(sigma->0) = -91.41964539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7989791E-01 (-0.1307769E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0704257 magnetization
Broyden mixing:
rms(total) = 0.42009E-01 rms(broyden)= 0.41989E-01
rms(prec ) = 0.84361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
2.4313 1.0998 1.0998 1.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3025.05929333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45137401
PAW double counting = 5974.33768616 -5912.93627087
entropy T*S EENTRO = 0.01492336
eigenvalues EBANDS = -583.11668396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33473494 eV
energy without entropy = -91.34965830 energy(sigma->0) = -91.33970939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8080680E-02 (-0.4394086E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0598109 magnetization
Broyden mixing:
rms(total) = 0.30035E-01 rms(broyden)= 0.30023E-01
rms(prec ) = 0.52495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
2.5011 2.5011 0.9532 1.1677 1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3034.86270031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84017344
PAW double counting = 5989.12971240 -5927.74379485
entropy T*S EENTRO = 0.01538592
eigenvalues EBANDS = -573.67896055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32665426 eV
energy without entropy = -91.34204018 energy(sigma->0) = -91.33178290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4738198E-02 (-0.1292070E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0669672 magnetization
Broyden mixing:
rms(total) = 0.14310E-01 rms(broyden)= 0.14302E-01
rms(prec ) = 0.29230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
2.8111 1.9524 1.9524 0.9497 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3036.10937771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74747527
PAW double counting = 5907.11903930 -5845.68594550
entropy T*S EENTRO = 0.01534414
eigenvalues EBANDS = -572.39145765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33139246 eV
energy without entropy = -91.34673660 energy(sigma->0) = -91.33650717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2991700E-02 (-0.2744010E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0669671 magnetization
Broyden mixing:
rms(total) = 0.10049E-01 rms(broyden)= 0.10049E-01
rms(prec ) = 0.18371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7787
3.5857 2.4698 2.1456 1.1578 1.1578 0.9605 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3039.05360977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85184308
PAW double counting = 5929.01264272 -5867.57845934
entropy T*S EENTRO = 0.01534252
eigenvalues EBANDS = -569.55567306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33438416 eV
energy without entropy = -91.34972668 energy(sigma->0) = -91.33949833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3390306E-02 (-0.1489217E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0648408 magnetization
Broyden mixing:
rms(total) = 0.45289E-02 rms(broyden)= 0.45259E-02
rms(prec ) = 0.89644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
3.9103 2.3278 2.3278 1.5031 0.9454 1.1261 1.1868 1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3040.67790331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86811261
PAW double counting = 5927.04547814 -5865.61132813
entropy T*S EENTRO = 0.01540306
eigenvalues EBANDS = -567.95106653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33777446 eV
energy without entropy = -91.35317752 energy(sigma->0) = -91.34290882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3758968E-02 (-0.1085635E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0656262 magnetization
Broyden mixing:
rms(total) = 0.45773E-02 rms(broyden)= 0.45747E-02
rms(prec ) = 0.67584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
5.2536 2.6144 2.3244 1.5452 1.1109 1.1109 0.9059 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.11039886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86098072
PAW double counting = 5929.40364882 -5867.96924801
entropy T*S EENTRO = 0.01543524
eigenvalues EBANDS = -567.51548102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34153343 eV
energy without entropy = -91.35696867 energy(sigma->0) = -91.34667851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6814266E-03 (-0.2402476E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0646418 magnetization
Broyden mixing:
rms(total) = 0.34727E-02 rms(broyden)= 0.34719E-02
rms(prec ) = 0.50459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8483
5.7124 2.7197 2.1670 1.9116 1.1392 1.1392 0.9430 0.9430 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.35206621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87025175
PAW double counting = 5933.06175494 -5871.62994277
entropy T*S EENTRO = 0.01543799
eigenvalues EBANDS = -567.28118025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34221486 eV
energy without entropy = -91.35765285 energy(sigma->0) = -91.34736086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8550553E-03 (-0.2156714E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0648187 magnetization
Broyden mixing:
rms(total) = 0.12569E-02 rms(broyden)= 0.12544E-02
rms(prec ) = 0.24343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
6.7253 3.0959 2.5311 1.9489 1.1634 1.1634 1.1610 0.9818 0.9491 0.9660
0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.30998124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86364850
PAW double counting = 5929.77918409 -5868.34597448
entropy T*S EENTRO = 0.01541996
eigenvalues EBANDS = -567.31889643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34306991 eV
energy without entropy = -91.35848987 energy(sigma->0) = -91.34820990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9036420E-03 (-0.9723704E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0650562 magnetization
Broyden mixing:
rms(total) = 0.13178E-02 rms(broyden)= 0.13176E-02
rms(prec ) = 0.17837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
6.9774 3.3911 2.5277 2.0906 1.7265 1.1518 1.1518 0.9523 0.9523 0.9064
0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.29209696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86134788
PAW double counting = 5929.83335527 -5868.39960124
entropy T*S EENTRO = 0.01541106
eigenvalues EBANDS = -567.33591925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34397356 eV
energy without entropy = -91.35938461 energy(sigma->0) = -91.34911058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2797065E-03 (-0.2701929E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0652033 magnetization
Broyden mixing:
rms(total) = 0.10259E-02 rms(broyden)= 0.10257E-02
rms(prec ) = 0.13131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0760
7.3606 4.2399 2.6297 2.5540 1.7893 0.9867 0.9867 1.1793 1.1793 1.1096
1.1096 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.23713095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85825257
PAW double counting = 5928.01991926 -5866.58550203
entropy T*S EENTRO = 0.01541321
eigenvalues EBANDS = -567.38873501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34425326 eV
energy without entropy = -91.35966647 energy(sigma->0) = -91.34939100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1313216E-03 (-0.3121582E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0649450 magnetization
Broyden mixing:
rms(total) = 0.43485E-03 rms(broyden)= 0.43387E-03
rms(prec ) = 0.57558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.5501 4.4410 2.6629 2.4777 1.8272 0.9924 0.9924 1.1840 1.1840 1.2146
1.1527 0.9202 0.9202 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.24795625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85912466
PAW double counting = 5928.82550494 -5867.39176338
entropy T*S EENTRO = 0.01542031
eigenvalues EBANDS = -567.37824455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34438458 eV
energy without entropy = -91.35980490 energy(sigma->0) = -91.34952469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1814455E-04 (-0.3975049E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0649416 magnetization
Broyden mixing:
rms(total) = 0.35771E-03 rms(broyden)= 0.35768E-03
rms(prec ) = 0.45649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.7517 4.5880 2.6762 2.5529 1.8941 1.0293 1.0293 1.4249 1.1475 1.1475
1.0613 1.0613 0.9339 0.9339 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.25303936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85951881
PAW double counting = 5929.05517571 -5867.62138582
entropy T*S EENTRO = 0.01541787
eigenvalues EBANDS = -567.37361962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34440273 eV
energy without entropy = -91.35982060 energy(sigma->0) = -91.34954202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1449206E-04 (-0.2759146E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0649453 magnetization
Broyden mixing:
rms(total) = 0.12527E-03 rms(broyden)= 0.12500E-03
rms(prec ) = 0.16924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.9263 4.7789 2.9044 2.5042 1.8743 1.8743 1.0229 1.0229 1.2689 1.2689
1.1605 1.1605 0.9458 0.9458 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.25395574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85968235
PAW double counting = 5929.09536611 -5867.66159470
entropy T*S EENTRO = 0.01541672
eigenvalues EBANDS = -567.37286166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34441722 eV
energy without entropy = -91.35983394 energy(sigma->0) = -91.34955613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8550948E-05 (-0.1240589E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0649453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.33837849
-Hartree energ DENC = -3041.25258445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85958830
PAW double counting = 5929.00888747 -5867.57515704
entropy T*S EENTRO = 0.01541632
eigenvalues EBANDS = -567.37410605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34442577 eV
energy without entropy = -91.35984209 energy(sigma->0) = -91.34956454
--------------------------------------------------------------------------------------------------------
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 -79.7306 2 -79.7160 3 -79.6976 4 -79.7730 5 -93.1367
6 -93.1490 7 -93.1577 8 -93.1549 9 -39.7052 10 -39.6573
11 -39.6811 12 -39.6410 13 -39.7035 14 -39.7127 15 -40.4337
16 -39.6844 17 -39.6886 18 -40.4364
E-fermi : -5.7164 XC(G=0): -2.6019 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8130 2.00000
3 -23.8037 2.00000
4 -23.2600 2.00000
5 -14.3218 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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-16.773 20.582 0.040 0.025 0.000 -0.050 -0.032 -0.000
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-0.020 0.025 0.011 -10.255 0.062 -0.015 12.669 -0.082
-0.000 0.000 -0.038 0.062 -10.363 0.051 -0.082 12.813
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0.000 -0.000 0.051 -0.082 12.813 -0.068 0.111 -15.763
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.110 0.067 -0.001 0.044 0.027 -0.000
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0.110 0.101 2.255 -0.028 0.076 0.271 -0.017 0.052
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-0.000 -0.000 0.052 -0.084 0.429 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 233.39943 1165.21524 -324.27834 -19.49217 -44.28628 -731.67471
Hartree 906.34984 1629.34566 505.55414 -23.82576 -33.61661 -475.50215
E(xc) -204.54084 -204.07572 -204.92948 0.10841 -0.00401 -0.61222
Local -1715.60911 -3353.52954 -772.30721 47.41171 77.81215 1183.76683
n-local 14.60562 14.32180 15.38422 -0.71584 0.10518 0.83256
augment 7.57964 7.03506 7.98754 -0.02297 0.00788 0.76752
Kinetic 747.76130 731.77693 762.26960 -3.59255 -0.00105 22.39759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9210503 -2.3775129 -2.7864773 -0.1291706 0.0172795 -0.0245841
in kB -4.6800406 -3.8091972 -4.4644307 -0.2069542 0.0276849 -0.0393881
external PRESSURE = -4.3178895 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.177E+03 0.633E+02 0.296E+02 -.190E+03 -.713E+02 0.581E-01 0.128E+02 0.803E+01 0.427E-04 -.309E-03 0.212E-04
-.158E+03 -.516E+02 0.141E+03 0.168E+03 0.548E+02 -.156E+03 -.105E+02 -.328E+01 0.150E+02 0.431E-04 0.139E-03 -.167E-03
0.942E+02 0.642E+02 -.195E+03 -.946E+02 -.713E+02 0.216E+03 0.365E+00 0.713E+01 -.213E+02 -.109E-03 0.195E-04 0.336E-03
0.888E+02 -.147E+03 0.244E+02 -.100E+03 0.152E+03 -.336E+02 0.116E+02 -.558E+01 0.915E+01 -.413E-05 0.237E-03 0.107E-03
0.113E+03 0.142E+03 -.701E+01 -.116E+03 -.144E+03 0.680E+01 0.256E+01 0.233E+01 0.205E+00 -.116E-03 0.372E-04 0.258E-03
-.163E+03 0.891E+02 0.368E+02 0.166E+03 -.907E+02 -.367E+02 -.322E+01 0.156E+01 -.105E+00 0.604E-04 0.144E-03 -.677E-04
0.102E+03 -.981E+02 -.132E+03 -.103E+03 0.100E+03 0.134E+03 0.149E+01 -.185E+01 -.225E+01 0.102E-03 -.502E-04 0.278E-04
-.644E+02 -.159E+03 0.648E+02 0.657E+02 0.162E+03 -.658E+02 -.135E+01 -.318E+01 0.100E+01 -.106E-03 -.483E-04 0.429E-04
0.938E+01 0.425E+02 -.281E+02 -.937E+01 -.452E+02 0.300E+02 -.224E-01 0.268E+01 -.181E+01 -.121E-04 -.398E-04 0.295E-04
0.443E+02 0.149E+02 0.292E+02 -.467E+02 -.149E+02 -.313E+02 0.237E+01 -.165E-01 0.210E+01 -.103E-04 -.896E-05 0.200E-04
-.283E+02 0.267E+02 0.396E+02 0.294E+02 -.282E+02 -.423E+02 -.112E+01 0.149E+01 0.263E+01 0.527E-05 -.219E-04 -.421E-04
-.438E+02 0.120E+02 -.295E+02 0.458E+02 -.122E+02 0.319E+02 -.204E+01 0.185E+00 -.240E+01 0.164E-04 0.129E-04 0.316E-04
0.497E+02 -.191E+02 -.979E+01 -.528E+02 0.199E+02 0.954E+01 0.309E+01 -.808E+00 0.216E+00 0.102E-04 -.219E-05 0.473E-04
-.806E+01 -.244E+02 -.484E+02 0.944E+01 0.256E+02 0.511E+02 -.135E+01 -.120E+01 -.265E+01 0.689E-05 0.201E-04 0.239E-04
-.213E+01 -.169E+02 0.235E+01 0.493E+01 0.208E+02 -.135E+01 -.286E+01 -.397E+01 -.102E+01 0.297E-04 -.179E-04 0.224E-04
0.545E+01 -.300E+02 0.449E+02 -.639E+01 0.315E+02 -.477E+02 0.925E+00 -.142E+01 0.276E+01 0.113E-04 0.252E-04 -.166E-04
-.352E+02 -.370E+02 -.168E+02 0.372E+02 0.389E+02 0.186E+02 -.198E+01 -.185E+01 -.165E+01 -.471E-04 0.130E-04 0.393E-05
0.246E+02 0.578E+01 0.119E+02 -.274E+02 -.969E+01 -.129E+02 0.287E+01 0.398E+01 0.103E+01 0.661E-04 0.241E-04 0.318E-04
-----------------------------------------------------------------------------------------------
-.888E+00 -.893E+01 -.885E+01 -.533E-13 0.231E-13 0.284E-13 0.915E+00 0.896E+01 0.885E+01 -.104E-04 0.174E-03 0.710E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70984 2.27869 4.93241 0.019891 -0.020862 -0.026002
5.89140 4.57963 4.12372 0.000174 -0.062500 -0.001479
3.13918 3.47998 6.79562 0.018887 0.059108 -0.015782
3.77223 5.68688 5.38630 0.035118 0.070785 -0.066636
3.30021 2.20493 5.76658 -0.008600 -0.012255 -0.002613
6.11914 2.99614 4.49982 0.032372 0.010776 -0.013379
3.00620 5.12076 6.72070 -0.013016 -0.042589 0.049160
5.12528 5.97999 4.49936 -0.065478 0.015471 0.024098
3.30914 0.97416 6.59131 -0.014446 -0.053001 0.033070
2.18319 2.21552 4.78218 -0.008034 -0.018972 -0.008123
6.63384 2.30964 3.28891 -0.011658 -0.004007 -0.007940
7.08053 2.90915 5.63374 0.004287 -0.012265 0.020358
1.57332 5.49643 6.61801 -0.031310 0.011865 -0.029932
3.63215 5.67859 7.94547 0.033568 0.010611 0.049395
3.15124 8.96979 4.68371 -0.061558 -0.062581 -0.020711
4.70301 6.62949 3.23693 -0.015252 0.009568 -0.054439
6.05094 6.84432 5.27689 0.036163 0.020191 0.054754
2.72001 8.37110 4.52892 0.048889 0.080656 0.016201
-----------------------------------------------------------------------------------
total drift: 0.027201 0.027089 -0.000234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3444257714 eV
energy without entropy= -91.3598420904 energy(sigma->0) = -91.34956454
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.220
2 1.236 2.976 0.005 4.217
3 1.239 2.967 0.005 4.211
4 1.234 2.980 0.005 4.218
5 0.673 0.958 0.307 1.938
6 0.671 0.956 0.308 1.935
7 0.673 0.959 0.307 1.939
8 0.672 0.957 0.308 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.963
User time (sec): 159.203
System time (sec): 0.760
Elapsed time (sec): 160.083
Maximum memory used (kb): 890432.
Average memory used (kb): N/A
Minor page faults: 152329
Major page faults: 0
Voluntary context switches: 2603