./iterations/neb0_image08_iter125_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 02:18:37
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 0.221 0.490- 5 1.64 6 1.65
2 0.567 0.459 0.402- 8 1.64 6 1.64
3 0.326 0.351 0.679- 7 1.65 5 1.65
4 0.372 0.581 0.544- 7 1.65 8 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.305 0.446- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.508 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.48
10 0.216 0.227 0.483- 5 1.49
11 0.663 0.238 0.326- 6 1.49
12 0.701 0.312 0.560- 6 1.49
13 0.154 0.540 0.665- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.332 0.860 0.426- 18 0.75
16 0.473 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.49
18 0.296 0.816 0.475- 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)
0.471008730 0.220665980 0.489823560
0.566936060 0.459436360 0.402453250
0.325761250 0.350502870 0.678610120
0.372046230 0.581046020 0.544357020
0.331860010 0.220620000 0.577077980
0.604930390 0.305403980 0.445642350
0.299834620 0.513224320 0.675810840
0.507816350 0.604029400 0.453409350
0.328767280 0.098293840 0.661016650
0.216428440 0.226521790 0.482864070
0.662516530 0.238420080 0.326254460
0.700728590 0.312152260 0.560109450
0.154039890 0.540446130 0.664828210
0.357414870 0.569262340 0.801008840
0.332329780 0.859946850 0.425702520
0.472893540 0.679679180 0.330680120
0.608982000 0.676468640 0.536050630
0.295791620 0.816397940 0.475358490
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)
0.47100873 0.22066598 0.48982356
0.56693606 0.45943636 0.40245325
0.32576125 0.35050287 0.67861012
0.37204623 0.58104602 0.54435702
0.33186001 0.22062000 0.57707798
0.60493039 0.30540398 0.44564235
0.29983462 0.51322432 0.67581084
0.50781635 0.60402940 0.45340935
0.32876728 0.09829384 0.66101665
0.21642844 0.22652179 0.48286407
0.66251653 0.23842008 0.32625446
0.70072859 0.31215226 0.56010945
0.15403989 0.54044613 0.66482821
0.35741487 0.56926234 0.80100884
0.33232978 0.85994685 0.42570252
0.47289354 0.67967918 0.33068012
0.60898200 0.67646864 0.53605063
0.29579162 0.81639794 0.47535849
position of ions in cartesian coordinates (Angst):
4.71008730 2.20665980 4.89823560
5.66936060 4.59436360 4.02453250
3.25761250 3.50502870 6.78610120
3.72046230 5.81046020 5.44357020
3.31860010 2.20620000 5.77077980
6.04930390 3.05403980 4.45642350
2.99834620 5.13224320 6.75810840
5.07816350 6.04029400 4.53409350
3.28767280 0.98293840 6.61016650
2.16428440 2.26521790 4.82864070
6.62516530 2.38420080 3.26254460
7.00728590 3.12152260 5.60109450
1.54039890 5.40446130 6.64828210
3.57414870 5.69262340 8.01008840
3.32329780 8.59946850 4.25702520
4.72893540 6.79679180 3.30680120
6.08982000 6.76468640 5.36050630
2.95791620 8.16397940 4.75358490
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4060 (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) : 0.3746592E+03 (-0.1427628E+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 = 1081.18882589
-Hartree energ DENC = -2873.26959347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10222416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00635257
eigenvalues EBANDS = -266.09342505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.65920209 eV
energy without entropy = 374.65284952 energy(sigma->0) = 374.65708457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3714265E+03 (-0.3585579E+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 = 1081.18882589
-Hartree energ DENC = -2873.26959347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10222416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00468679
eigenvalues EBANDS = -637.51824004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23272133 eV
energy without entropy = 3.22803454 energy(sigma->0) = 3.23115907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9996506E+02 (-0.9962445E+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 = 1081.18882589
-Hartree energ DENC = -2873.26959347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10222416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01511101
eigenvalues EBANDS = -737.49372218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73233660 eV
energy without entropy = -96.74744761 energy(sigma->0) = -96.73737360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4406522E+01 (-0.4395957E+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 = 1081.18882589
-Hartree energ DENC = -2873.26959347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10222416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01943558
eigenvalues EBANDS = -741.90456828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13885813 eV
energy without entropy = -101.15829370 energy(sigma->0) = -101.14533665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8751423E-01 (-0.8748025E-01)
number of electron 50.0000147 magnetization
augmentation part 2.6964087 magnetization
Broyden mixing:
rms(total) = 0.22619E+01 rms(broyden)= 0.22611E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -2873.26959347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10222416
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01905409
eigenvalues EBANDS = -741.99170102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22637235 eV
energy without entropy = -101.24542644 energy(sigma->0) = -101.23272372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8611917E+01 (-0.3082343E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1274901 magnetization
Broyden mixing:
rms(total) = 0.11843E+01 rms(broyden)= 0.11839E+01
rms(prec ) = 0.13165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -2974.93364276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90679668
PAW double counting = 3147.29379190 -3085.67564886
entropy T*S EENTRO = 0.01941177
eigenvalues EBANDS = -637.04914160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61445578 eV
energy without entropy = -92.63386754 energy(sigma->0) = -92.62092637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8571733E+00 (-0.1700900E+00)
number of electron 50.0000122 magnetization
augmentation part 2.0414755 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1165 1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3001.18722258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06462478
PAW double counting = 4846.42262403 -4784.92530397
entropy T*S EENTRO = 0.01668517
eigenvalues EBANDS = -611.97266700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75728250 eV
energy without entropy = -91.77396767 energy(sigma->0) = -91.76284422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3769148E+00 (-0.5561703E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0611603 magnetization
Broyden mixing:
rms(total) = 0.16219E+00 rms(broyden)= 0.16218E+00
rms(prec ) = 0.22163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.1911 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3016.78539941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35971753
PAW double counting = 5607.83885221 -5546.34993756
entropy T*S EENTRO = 0.01489074
eigenvalues EBANDS = -597.28246827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38036769 eV
energy without entropy = -91.39525843 energy(sigma->0) = -91.38533127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8220034E-01 (-0.1300681E-01)
number of electron 50.0000122 magnetization
augmentation part 2.0630261 magnetization
Broyden mixing:
rms(total) = 0.42352E-01 rms(broyden)= 0.42331E-01
rms(prec ) = 0.85693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
2.4579 1.0958 1.0958 1.7080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3032.57596788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35926275
PAW double counting = 5906.53619607 -5845.10083851
entropy T*S EENTRO = 0.01478138
eigenvalues EBANDS = -582.35557824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29816735 eV
energy without entropy = -91.31294873 energy(sigma->0) = -91.30309448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8959388E-02 (-0.4562117E-02)
number of electron 50.0000122 magnetization
augmentation part 2.0524486 magnetization
Broyden mixing:
rms(total) = 0.30358E-01 rms(broyden)= 0.30346E-01
rms(prec ) = 0.53164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
2.5095 2.5095 0.9536 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3042.65022063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75644404
PAW double counting = 5920.65628829 -5859.23619871
entropy T*S EENTRO = 0.01516868
eigenvalues EBANDS = -572.65466672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28920797 eV
energy without entropy = -91.30437665 energy(sigma->0) = -91.29426419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4803532E-02 (-0.1377552E-02)
number of electron 50.0000122 magnetization
augmentation part 2.0600116 magnetization
Broyden mixing:
rms(total) = 0.15591E-01 rms(broyden)= 0.15583E-01
rms(prec ) = 0.30273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
2.7929 1.9786 1.9786 0.9505 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3043.85287930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65350965
PAW double counting = 5832.22871460 -5770.76035497
entropy T*S EENTRO = 0.01510720
eigenvalues EBANDS = -571.40208576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29401150 eV
energy without entropy = -91.30911870 energy(sigma->0) = -91.29904723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2860478E-02 (-0.2895610E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0601242 magnetization
Broyden mixing:
rms(total) = 0.10984E-01 rms(broyden)= 0.10983E-01
rms(prec ) = 0.19279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
3.6543 2.5568 2.0291 0.9910 0.9910 1.1440 1.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3046.77890850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75788335
PAW double counting = 5856.34393683 -5794.87416162
entropy T*S EENTRO = 0.01504682
eigenvalues EBANDS = -568.58464594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29687198 eV
energy without entropy = -91.31191880 energy(sigma->0) = -91.30188758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3489162E-02 (-0.1478072E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0578843 magnetization
Broyden mixing:
rms(total) = 0.48237E-02 rms(broyden)= 0.48207E-02
rms(prec ) = 0.92646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
4.0146 2.4742 2.1106 0.9368 1.3713 1.1332 1.1937 1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3048.39449923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77358189
PAW double counting = 5854.83573288 -5793.36622630
entropy T*S EENTRO = 0.01509376
eigenvalues EBANDS = -566.98802122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30036114 eV
energy without entropy = -91.31545489 energy(sigma->0) = -91.30539239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3522931E-02 (-0.8672937E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0576818 magnetization
Broyden mixing:
rms(total) = 0.38684E-02 rms(broyden)= 0.38658E-02
rms(prec ) = 0.61748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
5.3754 2.6257 2.3878 1.5226 0.8992 1.0570 1.0570 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3048.95473751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77667161
PAW double counting = 5860.29708933 -5798.82869830
entropy T*S EENTRO = 0.01516230
eigenvalues EBANDS = -566.43334859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30388407 eV
energy without entropy = -91.31904636 energy(sigma->0) = -91.30893817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1250150E-02 (-0.2468028E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0567673 magnetization
Broyden mixing:
rms(total) = 0.40143E-02 rms(broyden)= 0.40135E-02
rms(prec ) = 0.54945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
5.8391 2.7087 2.2954 1.8551 1.1120 1.1120 0.9358 0.9358 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.27839989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78798771
PAW double counting = 5865.32662299 -5803.86100218
entropy T*S EENTRO = 0.01514253
eigenvalues EBANDS = -566.11946247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30513422 eV
energy without entropy = -91.32027675 energy(sigma->0) = -91.31018173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1150891E-02 (-0.3296766E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0576240 magnetization
Broyden mixing:
rms(total) = 0.17305E-02 rms(broyden)= 0.17274E-02
rms(prec ) = 0.26811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
6.7881 3.1097 2.5418 1.9071 1.1603 1.1603 1.1712 1.0100 0.9330 0.9844
0.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.13761442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77534888
PAW double counting = 5858.81568619 -5797.34762052
entropy T*S EENTRO = 0.01510062
eigenvalues EBANDS = -566.25116295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30628511 eV
energy without entropy = -91.32138573 energy(sigma->0) = -91.31131865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5566980E-03 (-0.7193273E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0579138 magnetization
Broyden mixing:
rms(total) = 0.14151E-02 rms(broyden)= 0.14147E-02
rms(prec ) = 0.18931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
6.9734 3.2733 2.5268 2.1147 1.5151 1.1400 1.1400 0.9150 0.9658 0.9658
0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.10258616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77244765
PAW double counting = 5858.75667152 -5797.28838939
entropy T*S EENTRO = 0.01510942
eigenvalues EBANDS = -566.28407192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30684181 eV
energy without entropy = -91.32195123 energy(sigma->0) = -91.31187828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2553200E-03 (-0.4446216E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0580087 magnetization
Broyden mixing:
rms(total) = 0.11688E-02 rms(broyden)= 0.11682E-02
rms(prec ) = 0.14720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.1286 3.8146 2.4765 2.4765 1.7583 1.1543 1.1543 1.0763 1.0763 0.9294
0.9294 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.05030263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76927368
PAW double counting = 5857.54786332 -5796.07909096
entropy T*S EENTRO = 0.01511807
eigenvalues EBANDS = -566.33393570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30709713 eV
energy without entropy = -91.32221520 energy(sigma->0) = -91.31213649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1345446E-03 (-0.1836637E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0577990 magnetization
Broyden mixing:
rms(total) = 0.57241E-03 rms(broyden)= 0.57216E-03
rms(prec ) = 0.74379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.6124 4.3280 2.7219 2.3799 1.8933 0.9832 0.9832 1.1886 1.1886 1.0882
1.0882 0.9568 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.06601436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77053581
PAW double counting = 5858.46505192 -5796.99675026
entropy T*S EENTRO = 0.01512245
eigenvalues EBANDS = -566.31915432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30723167 eV
energy without entropy = -91.32235412 energy(sigma->0) = -91.31227249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3746689E-04 (-0.8550760E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0576264 magnetization
Broyden mixing:
rms(total) = 0.28249E-03 rms(broyden)= 0.28215E-03
rms(prec ) = 0.38104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9904
7.6010 4.4782 2.5999 2.4507 1.9982 1.0103 1.0103 1.2794 1.2794 1.1695
1.1695 1.0208 0.9280 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.08076467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77171414
PAW double counting = 5859.02696279 -5797.55886767
entropy T*S EENTRO = 0.01511876
eigenvalues EBANDS = -566.30540956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30726914 eV
energy without entropy = -91.32238790 energy(sigma->0) = -91.31230873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.2298510E-04 (-0.5981558E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0576724 magnetization
Broyden mixing:
rms(total) = 0.23860E-03 rms(broyden)= 0.23830E-03
rms(prec ) = 0.31131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
7.8400 4.7713 2.6961 2.6961 2.1304 1.8344 0.9990 0.9990 1.2008 1.2008
1.0820 1.0820 0.9171 0.9171 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.06749493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77110173
PAW double counting = 5858.58616179 -5797.11783819
entropy T*S EENTRO = 0.01511385
eigenvalues EBANDS = -566.31831344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30729212 eV
energy without entropy = -91.32240597 energy(sigma->0) = -91.31233007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8295488E-05 (-0.2055068E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0576724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.18882589
-Hartree energ DENC = -3049.06868255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77115950
PAW double counting = 5858.57842441 -5797.11011101
entropy T*S EENTRO = 0.01511440
eigenvalues EBANDS = -566.31718226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30730042 eV
energy without entropy = -91.32241482 energy(sigma->0) = -91.31233855
--------------------------------------------------------------------------------------------------------
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 -79.7105 2 -79.6922 3 -79.7090 4 -79.7384 5 -93.1425
6 -93.1473 7 -93.1775 8 -93.1605 9 -39.6891 10 -39.6580
11 -39.6929 12 -39.6478 13 -39.7065 14 -39.7203 15 -40.3472
16 -39.6712 17 -39.6861 18 -40.3699
E-fermi : -5.7405 XC(G=0): -2.5934 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3110 2.00000
2 -23.7861 2.00000
3 -23.7820 2.00000
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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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-16.766 20.574 0.051 0.027 -0.004 -0.065 -0.034 0.005
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-0.021 0.027 0.012 -10.255 0.062 -0.016 12.669 -0.082
0.003 -0.004 -0.038 0.062 -10.352 0.051 -0.082 12.798
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total augmentation occupancy for first ion, spin component: 1
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0.140 0.131 2.262 -0.027 0.075 0.278 -0.017 0.052
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 108.52954 1218.66826 -246.01110 -46.60338 -49.02189 -728.94241
Hartree 810.96082 1673.69029 564.42522 -41.74443 -33.91923 -472.37973
E(xc) -204.49472 -203.94554 -204.70153 0.01294 -0.10731 -0.67179
Local -1498.28626 -3452.24771 -905.66632 90.29378 79.37172 1175.93892
n-local 14.72874 14.55005 15.23419 -0.14161 0.50360 0.93187
augment 7.62022 6.95051 7.86537 -0.03232 0.03579 0.77617
Kinetic 750.18237 732.19806 757.73736 -2.41792 3.10478 24.44938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2262214 -2.6030325 -3.5837480 -0.6329324 -0.0325456 0.1024115
in kB -5.1689788 -4.1705197 -5.7417999 -1.0140699 -0.0521438 0.1640814
external PRESSURE = -5.0270994 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.187E+03 0.649E+02 0.352E+02 -.204E+03 -.735E+02 -.112E+01 0.165E+02 0.865E+01 0.160E-03 0.475E-03 0.373E-03
-.128E+03 -.450E+02 0.164E+03 0.132E+03 0.467E+02 -.183E+03 -.393E+01 -.174E+01 0.189E+02 0.213E-03 0.283E-03 -.256E-03
0.742E+02 0.645E+02 -.194E+03 -.704E+02 -.711E+02 0.215E+03 -.388E+01 0.659E+01 -.202E+02 -.239E-03 0.863E-04 0.651E-03
0.912E+02 -.150E+03 0.125E+02 -.103E+03 0.159E+03 -.207E+02 0.124E+02 -.866E+01 0.814E+01 0.197E-03 0.235E-03 0.209E-03
0.117E+03 0.140E+03 -.109E+02 -.120E+03 -.142E+03 0.107E+02 0.264E+01 0.218E+01 0.195E+00 -.144E-02 0.432E-03 0.137E-02
-.168E+03 0.797E+02 0.368E+02 0.171E+03 -.805E+02 -.368E+02 -.333E+01 0.851E+00 -.487E-01 0.122E-02 0.136E-02 -.539E-03
0.106E+03 -.888E+02 -.134E+03 -.107E+03 0.904E+02 0.137E+03 0.184E+01 -.154E+01 -.239E+01 0.735E-04 -.559E-03 0.280E-03
-.753E+02 -.155E+03 0.561E+02 0.771E+02 0.158E+03 -.572E+02 -.183E+01 -.291E+01 0.109E+01 0.253E-03 -.335E-03 -.203E-03
0.108E+02 0.420E+02 -.282E+02 -.109E+02 -.447E+02 0.300E+02 0.665E-01 0.265E+01 -.182E+01 -.883E-04 -.354E-04 0.894E-04
0.456E+02 0.141E+02 0.275E+02 -.480E+02 -.140E+02 -.295E+02 0.244E+01 -.116E+00 0.199E+01 -.103E-03 0.515E-05 0.602E-04
-.304E+02 0.255E+02 0.390E+02 0.317E+02 -.269E+02 -.416E+02 -.124E+01 0.145E+01 0.260E+01 0.848E-04 0.403E-04 -.776E-04
-.451E+02 0.772E+01 -.294E+02 0.470E+02 -.765E+01 0.318E+02 -.201E+01 -.153E+00 -.239E+01 0.771E-04 0.730E-04 0.207E-04
0.510E+02 -.157E+02 -.999E+01 -.541E+02 0.163E+02 0.974E+01 0.312E+01 -.581E+00 0.235E+00 0.105E-04 -.302E-04 0.695E-04
-.637E+01 -.236E+02 -.487E+02 0.761E+01 0.248E+02 0.514E+02 -.123E+01 -.120E+01 -.269E+01 -.508E-05 -.162E-04 0.173E-04
0.217E+00 -.211E+02 0.230E+02 0.207E+01 0.240E+02 -.262E+02 -.241E+01 -.288E+01 0.330E+01 0.200E-05 -.259E-04 0.528E-04
0.221E+01 -.316E+02 0.434E+02 -.299E+01 0.332E+02 -.460E+02 0.754E+00 -.164E+01 0.268E+01 0.439E-04 -.298E-05 -.124E-04
-.385E+02 -.334E+02 -.187E+02 0.406E+02 0.349E+02 0.204E+02 -.212E+01 -.154E+01 -.173E+01 -.426E-04 -.260E-04 -.212E-04
0.243E+02 -.586E+01 -.621E+01 -.268E+02 0.311E+01 0.941E+01 0.244E+01 0.291E+01 -.329E+01 0.514E-04 0.402E-04 0.589E-05
-----------------------------------------------------------------------------------------------
-.257E+01 -.102E+02 -.133E+02 0.639E-13 -.613E-13 -.107E-13 0.257E+01 0.102E+02 0.133E+02 0.466E-03 0.200E-02 0.209E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71009 2.20666 4.89824 0.068610 0.040703 -0.002823
5.66936 4.59436 4.02453 0.032833 -0.014779 0.041842
3.25761 3.50503 6.78610 0.009509 0.033427 -0.028645
3.72046 5.81046 5.44357 0.067877 -0.008657 -0.007610
3.31860 2.20620 5.77078 -0.037438 0.010492 0.051201
6.04930 3.05404 4.45642 0.004553 0.005339 -0.003793
2.99835 5.13224 6.75811 0.035748 -0.017485 -0.062090
5.07816 6.04029 4.53409 -0.086960 -0.041684 0.009861
3.28767 0.98294 6.61017 0.010572 -0.007443 0.001654
2.16428 2.26522 4.82864 0.030227 -0.015090 -0.008259
6.62517 2.38420 3.26254 0.009803 -0.003201 0.045195
7.00729 3.12152 5.60109 -0.038128 -0.081494 -0.033811
1.54040 5.40446 6.64828 0.002350 0.009714 -0.009860
3.57415 5.69262 8.01009 0.013691 -0.004646 -0.018174
3.32330 8.59947 4.25703 -0.116523 0.020737 0.089725
4.72894 6.79679 3.30680 -0.027703 -0.009149 0.049389
6.08982 6.76469 5.36051 -0.009067 -0.072703 -0.024874
2.95792 8.16398 4.75358 0.030045 0.155920 -0.088928
-----------------------------------------------------------------------------------
total drift: -0.001705 -0.006699 -0.001730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3073004201 eV
energy without entropy= -91.3224148213 energy(sigma->0) = -91.31233855
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.237 2.973 0.005 4.215
3 1.238 2.966 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.673 0.955 0.304 1.932
6 0.672 0.954 0.305 1.930
7 0.673 0.954 0.303 1.930
8 0.672 0.952 0.303 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.11
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): 157.839
User time (sec): 156.939
System time (sec): 0.900
Elapsed time (sec): 158.373
Maximum memory used (kb): 888972.
Average memory used (kb): N/A
Minor page faults: 168399
Major page faults: 0
Voluntary context switches: 3496