./iterations/neb0_image09_iter144_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:12:06
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 0.472 0.216 0.495- 6 1.64 5 1.64
2 0.566 0.453 0.400- 8 1.64 6 1.64
3 0.326 0.351 0.678- 5 1.65 7 1.65
4 0.373 0.580 0.542- 7 1.64 8 1.65
5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.298 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.337 0.098 0.674- 5 1.49
10 0.218 0.212 0.490- 5 1.49
11 0.659 0.230 0.326- 6 1.48
12 0.703 0.305 0.556- 6 1.49
13 0.153 0.541 0.657- 7 1.49
14 0.354 0.571 0.797- 7 1.49
15 0.321 0.894 0.419- 18 0.77
16 0.473 0.678 0.332- 8 1.48
17 0.613 0.664 0.535- 8 1.49
18 0.296 0.853 0.479- 15 0.77
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)
0.472151830 0.216068770 0.494512340
0.565634820 0.452883290 0.400121520
0.325597650 0.350797380 0.677851070
0.372559360 0.580278620 0.542280150
0.334299050 0.215933400 0.583753680
0.604373340 0.299312430 0.444364410
0.298499150 0.513295710 0.671999590
0.509072060 0.598226560 0.451726000
0.337150530 0.097608640 0.673520570
0.217843710 0.212117710 0.490498450
0.659348830 0.229605730 0.325709750
0.703011200 0.304824730 0.555623680
0.153045440 0.540516160 0.656626420
0.354220290 0.571109020 0.797148080
0.321362320 0.894470750 0.419399240
0.473246890 0.677620450 0.332021730
0.612998620 0.664463620 0.534949190
0.295671040 0.853384990 0.478951990
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)
0.47215183 0.21606877 0.49451234
0.56563482 0.45288329 0.40012152
0.32559765 0.35079738 0.67785107
0.37255936 0.58027862 0.54228015
0.33429905 0.21593340 0.58375368
0.60437334 0.29931243 0.44436441
0.29849915 0.51329571 0.67199959
0.50907206 0.59822656 0.45172600
0.33715053 0.09760864 0.67352057
0.21784371 0.21211771 0.49049845
0.65934883 0.22960573 0.32570975
0.70301120 0.30482473 0.55562368
0.15304544 0.54051616 0.65662642
0.35422029 0.57110902 0.79714808
0.32136232 0.89447075 0.41939924
0.47324689 0.67762045 0.33202173
0.61299862 0.66446362 0.53494919
0.29567104 0.85338499 0.47895199
position of ions in cartesian coordinates (Angst):
4.72151830 2.16068770 4.94512340
5.65634820 4.52883290 4.00121520
3.25597650 3.50797380 6.77851070
3.72559360 5.80278620 5.42280150
3.34299050 2.15933400 5.83753680
6.04373340 2.99312430 4.44364410
2.98499150 5.13295710 6.71999590
5.09072060 5.98226560 4.51726000
3.37150530 0.97608640 6.73520570
2.17843710 2.12117710 4.90498450
6.59348830 2.29605730 3.25709750
7.03011200 3.04824730 5.55623680
1.53045440 5.40516160 6.56626420
3.54220290 5.71109020 7.97148080
3.21362320 8.94470750 4.19399240
4.73246890 6.77620450 3.32021730
6.12998620 6.64463620 5.34949190
2.95671040 8.53384990 4.78951990
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743662E+03 (-0.1428030E+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 = 1072.24097559
-Hartree energ DENC = -2863.77581844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06839833
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965369
eigenvalues EBANDS = -266.91177888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.36624828 eV
energy without entropy = 374.34659459 energy(sigma->0) = 374.35969705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719742E+03 (-0.3597675E+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 = 1072.24097559
-Hartree energ DENC = -2863.77581844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06839833
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373688
eigenvalues EBANDS = -638.87007680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.39203355 eV
energy without entropy = 2.38829667 energy(sigma->0) = 2.39078792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9899243E+02 (-0.9865334E+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 = 1072.24097559
-Hartree energ DENC = -2863.77581844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06839833
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01451734
eigenvalues EBANDS = -737.87328796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.60039714 eV
energy without entropy = -96.61491449 energy(sigma->0) = -96.60523626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4612597E+01 (-0.4602439E+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 = 1072.24097559
-Hartree energ DENC = -2863.77581844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06839833
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864238
eigenvalues EBANDS = -742.49000959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21299374 eV
energy without entropy = -101.23163612 energy(sigma->0) = -101.21920787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9184561E-01 (-0.9180495E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6981232 magnetization
Broyden mixing:
rms(total) = 0.22678E+01 rms(broyden)= 0.22669E+01
rms(prec ) = 0.27704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -2863.77581844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06839833
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830631
eigenvalues EBANDS = -742.58151913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30483935 eV
energy without entropy = -101.32314566 energy(sigma->0) = -101.31094146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8644000E+01 (-0.3085437E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1301521 magnetization
Broyden mixing:
rms(total) = 0.11892E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -2965.65875611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89503732
PAW double counting = 3157.74032848 -3096.13131934
entropy T*S EENTRO = 0.01746665
eigenvalues EBANDS = -637.39972334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66083956 eV
energy without entropy = -92.67830621 energy(sigma->0) = -92.66666178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8604466E+00 (-0.1713032E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0439084 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00
rms(prec ) = 0.58345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1158 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -2992.03618139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07064197
PAW double counting = 4876.43213552 -4814.94918255
entropy T*S EENTRO = 0.01546841
eigenvalues EBANDS = -612.20940167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80039293 eV
energy without entropy = -91.81586134 energy(sigma->0) = -91.80554907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3752253E+00 (-0.5483098E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0633726 magnetization
Broyden mixing:
rms(total) = 0.16220E+00 rms(broyden)= 0.16219E+00
rms(prec ) = 0.22131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1926 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3007.62133830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37012762
PAW double counting = 5649.79144808 -5588.31881613
entropy T*S EENTRO = 0.01422944
eigenvalues EBANDS = -597.53694517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42516767 eV
energy without entropy = -91.43939711 energy(sigma->0) = -91.42991081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8154171E-01 (-0.1302759E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0652180 magnetization
Broyden mixing:
rms(total) = 0.42170E-01 rms(broyden)= 0.42149E-01
rms(prec ) = 0.85345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
2.4347 1.0961 1.0961 1.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3023.37538457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37155687
PAW double counting = 5950.89922578 -5889.48048612
entropy T*S EENTRO = 0.01418626
eigenvalues EBANDS = -582.64885097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34362596 eV
energy without entropy = -91.35781222 energy(sigma->0) = -91.34835471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8597426E-02 (-0.4334997E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0549016 magnetization
Broyden mixing:
rms(total) = 0.29724E-01 rms(broyden)= 0.29713E-01
rms(prec ) = 0.53007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
2.4746 2.4746 0.9485 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3033.11017591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75439929
PAW double counting = 5965.98911947 -5904.58462137
entropy T*S EENTRO = 0.01452075
eigenvalues EBANDS = -573.27439755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33502853 eV
energy without entropy = -91.34954928 energy(sigma->0) = -91.33986878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4318410E-02 (-0.1127371E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0615080 magnetization
Broyden mixing:
rms(total) = 0.13273E-01 rms(broyden)= 0.13266E-01
rms(prec ) = 0.29409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
2.8080 1.9393 1.9393 0.9563 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3034.51240138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67201732
PAW double counting = 5887.35894576 -5825.90934704
entropy T*S EENTRO = 0.01448286
eigenvalues EBANDS = -571.83917124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33934694 eV
energy without entropy = -91.35382980 energy(sigma->0) = -91.34417456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3195584E-02 (-0.2910890E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0618241 magnetization
Broyden mixing:
rms(total) = 0.10158E-01 rms(broyden)= 0.10157E-01
rms(prec ) = 0.18609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
3.6109 2.5784 1.9603 1.0021 1.0021 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3037.58088591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77237394
PAW double counting = 5904.02017586 -5842.56719979
entropy T*S EENTRO = 0.01442617
eigenvalues EBANDS = -568.87755958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34254252 eV
energy without entropy = -91.35696869 energy(sigma->0) = -91.34735125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3577893E-02 (-0.9722924E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0605869 magnetization
Broyden mixing:
rms(total) = 0.51033E-02 rms(broyden)= 0.51022E-02
rms(prec ) = 0.95492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8432
4.1961 2.4909 2.1968 1.4723 0.9437 1.0909 1.1775 1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3038.98072956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77421820
PAW double counting = 5897.92381934 -5836.46916055
entropy T*S EENTRO = 0.01446154
eigenvalues EBANDS = -567.48485618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34612042 eV
energy without entropy = -91.36058195 energy(sigma->0) = -91.35094093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3593633E-02 (-0.9964483E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0592303 magnetization
Broyden mixing:
rms(total) = 0.41806E-02 rms(broyden)= 0.41772E-02
rms(prec ) = 0.63983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.2557 2.6173 2.3231 1.4004 0.9065 1.0761 1.0761 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.80008560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79095409
PAW double counting = 5909.08262431 -5847.63173505
entropy T*S EENTRO = 0.01452451
eigenvalues EBANDS = -566.68212310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34971405 eV
energy without entropy = -91.36423856 energy(sigma->0) = -91.35455555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1057610E-02 (-0.1588451E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0589199 magnetization
Broyden mixing:
rms(total) = 0.36479E-02 rms(broyden)= 0.36474E-02
rms(prec ) = 0.51698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9466
6.0872 2.7952 2.3785 1.8029 1.1788 1.1788 0.9277 0.9277 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.94672342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79421026
PAW double counting = 5910.28562107 -5848.83532328
entropy T*S EENTRO = 0.01449222
eigenvalues EBANDS = -566.53917531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35077166 eV
energy without entropy = -91.36526388 energy(sigma->0) = -91.35560240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1418715E-02 (-0.3412971E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0599845 magnetization
Broyden mixing:
rms(total) = 0.17017E-02 rms(broyden)= 0.16988E-02
rms(prec ) = 0.25431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
6.8862 3.1846 2.5723 2.0079 1.1534 1.1534 1.2070 0.9461 0.9461 1.0435
1.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.81917236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78139635
PAW double counting = 5904.58644539 -5843.13364303
entropy T*S EENTRO = 0.01446125
eigenvalues EBANDS = -566.65780477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35219038 eV
energy without entropy = -91.36665162 energy(sigma->0) = -91.35701079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4824972E-03 (-0.7889741E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0602510 magnetization
Broyden mixing:
rms(total) = 0.12833E-02 rms(broyden)= 0.12827E-02
rms(prec ) = 0.16978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.0334 3.3822 2.5092 2.3084 1.5004 1.0475 1.0475 0.9250 1.0182 1.0182
1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.79095653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77852964
PAW double counting = 5904.21086642 -5842.75800286
entropy T*S EENTRO = 0.01448029
eigenvalues EBANDS = -566.68371662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35267287 eV
energy without entropy = -91.36715316 energy(sigma->0) = -91.35749964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2592991E-03 (-0.3956140E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0600882 magnetization
Broyden mixing:
rms(total) = 0.77803E-03 rms(broyden)= 0.77765E-03
rms(prec ) = 0.98873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
7.3518 4.1473 2.6584 2.4472 1.7769 0.9717 0.9717 1.1566 1.1566 1.0654
1.0654 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.76727019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77741267
PAW double counting = 5904.20248330 -5842.74979125
entropy T*S EENTRO = 0.01448288
eigenvalues EBANDS = -566.70637638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35293217 eV
energy without entropy = -91.36741505 energy(sigma->0) = -91.35775980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7599285E-04 (-0.9413487E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0599259 magnetization
Broyden mixing:
rms(total) = 0.40702E-03 rms(broyden)= 0.40686E-03
rms(prec ) = 0.54810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.5733 4.2719 2.6677 2.4645 1.8793 0.9318 0.9887 0.9887 1.1189 1.1189
1.0970 1.0970 1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.77485759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77834655
PAW double counting = 5905.01935668 -5843.56696921
entropy T*S EENTRO = 0.01448147
eigenvalues EBANDS = -566.69949285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35300816 eV
energy without entropy = -91.36748964 energy(sigma->0) = -91.35783532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.2680896E-04 (-0.5230236E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0598654 magnetization
Broyden mixing:
rms(total) = 0.13946E-03 rms(broyden)= 0.13898E-03
rms(prec ) = 0.22367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.7257 4.5675 2.6642 2.6642 1.8626 1.7242 1.0163 1.0163 0.9235 0.9530
0.9530 1.1053 1.1053 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.77392105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77857009
PAW double counting = 5905.00143886 -5843.54902901
entropy T*S EENTRO = 0.01447770
eigenvalues EBANDS = -566.70069835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35303497 eV
energy without entropy = -91.36751267 energy(sigma->0) = -91.35786087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2300691E-04 (-0.3392584E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0598874 magnetization
Broyden mixing:
rms(total) = 0.19735E-03 rms(broyden)= 0.19730E-03
rms(prec ) = 0.24982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.9138 4.7715 2.7507 2.7507 2.2158 1.7872 1.0039 1.0039 1.1279 1.1279
1.0220 1.0220 0.9040 0.9103 1.0307 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.76895408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77832362
PAW double counting = 5904.96230711 -5843.50984754
entropy T*S EENTRO = 0.01447685
eigenvalues EBANDS = -566.70549072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35305798 eV
energy without entropy = -91.36753483 energy(sigma->0) = -91.35788360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4414154E-05 (-0.7328957E-07)
number of electron 49.9999951 magnetization
augmentation part 2.0598874 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.24097559
-Hartree energ DENC = -3039.77187249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77850747
PAW double counting = 5905.03504017 -5843.58258414
entropy T*S EENTRO = 0.01447696
eigenvalues EBANDS = -566.70275716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35306239 eV
energy without entropy = -91.36753935 energy(sigma->0) = -91.35788805
--------------------------------------------------------------------------------------------------------
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 -79.6975 2 -79.7262 3 -79.7215 4 -79.7492 5 -93.1412
6 -93.1281 7 -93.1551 8 -93.1536 9 -39.6729 10 -39.6478
11 -39.6951 12 -39.6345 13 -39.6937 14 -39.6951 15 -40.3100
16 -39.7066 17 -39.6853 18 -40.3177
E-fermi : -5.7234 XC(G=0): -2.5985 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3271 2.00000
2 -23.8046 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.571 0.051 0.024 -0.003 -0.064 -0.030 0.004
-0.040 0.051 -10.248 0.014 -0.037 12.660 -0.018 0.050
-0.019 0.024 0.014 -10.255 0.065 -0.018 12.668 -0.087
0.003 -0.003 -0.037 0.065 -10.346 0.050 -0.087 12.790
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-0.003 0.004 0.050 -0.087 12.790 -0.067 0.117 -15.733
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.139 0.064 -0.009 0.056 0.026 -0.004
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0.139 0.130 2.263 -0.030 0.074 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.413 0.015 -0.025 0.077
------------------------ 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 95.20134 1229.23398 -252.19647 -53.23710 -53.30622 -735.86787
Hartree 801.13520 1681.88802 556.75083 -42.87292 -33.71415 -475.14654
E(xc) -204.56906 -203.99755 -204.70068 0.00208 -0.11483 -0.67039
Local -1476.45204 -3470.85339 -890.80947 96.79591 82.83615 1185.27844
n-local 15.19038 14.64528 15.16171 -0.25671 0.31766 0.99578
augment 7.62994 6.95509 7.89111 0.02420 0.06902 0.79564
Kinetic 751.37511 731.73234 757.36505 -0.49553 4.03439 24.51591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9560693 -2.8631753 -3.0048620 -0.0400601 0.1220332 -0.0990176
in kB -4.7361472 -4.5873145 -4.8143217 -0.0641834 0.1955188 -0.1586438
external PRESSURE = -4.7125945 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.185E+03 0.578E+02 0.364E+02 -.201E+03 -.655E+02 -.110E+01 0.163E+02 0.765E+01 0.144E-03 0.162E-03 0.266E-03
-.123E+03 -.433E+02 0.168E+03 0.126E+03 0.448E+02 -.187E+03 -.350E+01 -.150E+01 0.190E+02 0.240E-03 0.223E-03 -.292E-03
0.766E+02 0.571E+02 -.192E+03 -.729E+02 -.624E+02 0.211E+03 -.374E+01 0.537E+01 -.195E+02 -.627E-04 -.129E-04 0.697E-03
0.897E+02 -.156E+03 0.170E+02 -.102E+03 0.166E+03 -.254E+02 0.121E+02 -.983E+01 0.819E+01 0.704E-04 0.244E-03 0.153E-03
0.114E+03 0.140E+03 -.198E+02 -.117E+03 -.142E+03 0.197E+02 0.246E+01 0.227E+01 0.778E-01 -.825E-03 0.405E-03 0.972E-03
-.166E+03 0.785E+02 0.410E+02 0.170E+03 -.797E+02 -.408E+02 -.344E+01 0.123E+01 -.247E+00 0.728E-03 0.643E-03 -.321E-03
0.109E+03 -.892E+02 -.131E+03 -.111E+03 0.910E+02 0.133E+03 0.157E+01 -.196E+01 -.192E+01 0.669E-04 -.518E-03 0.249E-03
-.764E+02 -.154E+03 0.577E+02 0.782E+02 0.157E+03 -.584E+02 -.190E+01 -.309E+01 0.702E+00 0.118E-03 -.428E-04 -.979E-04
0.871E+01 0.410E+02 -.309E+02 -.865E+01 -.435E+02 0.329E+02 -.671E-01 0.256E+01 -.193E+01 -.637E-04 -.307E-04 0.667E-04
0.455E+02 0.158E+02 0.260E+02 -.479E+02 -.159E+02 -.280E+02 0.245E+01 0.927E-01 0.197E+01 -.709E-04 -.136E-05 0.487E-04
-.297E+02 0.261E+02 0.392E+02 0.309E+02 -.276E+02 -.418E+02 -.120E+01 0.152E+01 0.259E+01 0.626E-04 -.293E-06 -.630E-04
-.458E+02 0.779E+01 -.283E+02 0.479E+02 -.768E+01 0.307E+02 -.210E+01 -.108E+00 -.236E+01 0.631E-04 0.356E-04 0.270E-04
0.511E+02 -.158E+02 -.826E+01 -.542E+02 0.163E+02 0.795E+01 0.311E+01 -.590E+00 0.341E+00 -.283E-05 -.208E-04 0.632E-04
-.562E+01 -.243E+02 -.486E+02 0.680E+01 0.255E+02 0.513E+02 -.120E+01 -.124E+01 -.269E+01 -.425E-05 -.487E-05 0.342E-04
0.279E+01 -.128E+02 0.253E+02 -.137E+01 0.151E+02 -.286E+02 -.161E+01 -.257E+01 0.375E+01 0.163E-04 -.361E-04 0.547E-04
0.255E+01 -.325E+02 0.425E+02 -.333E+01 0.342E+02 -.451E+02 0.797E+00 -.174E+01 0.263E+01 0.315E-04 0.284E-04 -.203E-04
-.395E+02 -.325E+02 -.190E+02 0.418E+02 0.339E+02 0.208E+02 -.221E+01 -.142E+01 -.177E+01 -.258E-04 0.666E-05 -.997E-05
0.188E+02 0.112E+01 -.960E+01 -.202E+02 -.342E+01 0.129E+02 0.162E+01 0.260E+01 -.373E+01 0.540E-04 0.314E-04 -.949E-05
-----------------------------------------------------------------------------------------------
-.212E+01 -.795E+01 -.128E+02 0.462E-13 -.564E-13 0.160E-13 0.209E+01 0.793E+01 0.128E+02 0.541E-03 0.111E-02 0.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72152 2.16069 4.94512 -0.029513 0.000050 -0.024363
5.65635 4.52883 4.00122 -0.033201 -0.041762 -0.002006
3.25598 3.50797 6.77851 -0.037708 0.068295 -0.001977
3.72559 5.80279 5.42280 0.155981 0.046326 -0.201703
3.34299 2.15933 5.83754 -0.018932 -0.051079 -0.006913
6.04373 2.99312 4.44364 0.022990 -0.032643 0.002268
2.98499 5.13296 6.72000 -0.052493 -0.093269 0.097285
5.09072 5.98227 4.51726 -0.109424 0.001182 0.070921
3.37151 0.97609 6.73521 -0.004802 0.034327 0.010444
2.17844 2.12118 4.90498 0.036571 0.003247 0.025263
6.59349 2.29606 3.25710 -0.003161 0.003285 -0.044295
7.03011 3.04825 5.55624 0.039664 0.004905 0.043911
1.53045 5.40516 6.56626 0.001690 -0.027726 0.036215
3.54220 5.71109 7.97148 -0.017693 -0.003601 0.016248
3.21362 8.94471 4.19399 -0.186838 -0.256912 0.413893
4.73247 6.77620 3.32022 0.016111 0.009470 -0.039324
6.12999 6.64464 5.34949 0.053111 0.030626 0.021064
2.95671 8.53385 4.78952 0.167647 0.305278 -0.416933
-----------------------------------------------------------------------------------
total drift: -0.030861 -0.016118 0.003238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3530623948 eV
energy without entropy= -91.3675393542 energy(sigma->0) = -91.35788805
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.237 2.968 0.005 4.211
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.672 0.958 0.307 1.938
7 0.673 0.958 0.307 1.938
8 0.673 0.956 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.777
User time (sec): 156.969
System time (sec): 0.808
Elapsed time (sec): 157.954
Maximum memory used (kb): 882268.
Average memory used (kb): N/A
Minor page faults: 158072
Major page faults: 0
Voluntary context switches: 3293