./iterations/neb0_image07_iter265_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 08:52:23
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 0.479 0.213 0.502- 6 1.64 5 1.65
2 0.582 0.453 0.430- 8 1.63 6 1.64
3 0.314 0.353 0.664- 5 1.64 7 1.65
4 0.350 0.567 0.502- 7 1.65 8 1.65
5 0.337 0.211 0.586- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.613 0.294 0.455- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.290 0.515 0.647- 13 1.48 14 1.50 3 1.65 4 1.65
8 0.497 0.592 0.430- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.342 0.105 0.689- 5 1.48
10 0.228 0.189 0.486- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.716 0.282 0.562- 6 1.49
13 0.144 0.542 0.648- 7 1.48
14 0.363 0.583 0.758- 7 1.50
15 0.338 0.927 0.498- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.574 0.694 0.506- 8 1.48
18 0.310 0.880 0.550- 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)
0.479106560 0.212537320 0.501591190
0.582466650 0.453368940 0.429884290
0.313702350 0.353085370 0.664377700
0.349848950 0.567489000 0.502468300
0.336933930 0.211450960 0.585532490
0.613331200 0.293913840 0.454878450
0.290148320 0.515291490 0.647039470
0.496648120 0.592328540 0.430378540
0.342224980 0.105281640 0.688957300
0.227963650 0.189117930 0.485903800
0.662075220 0.235066000 0.327221500
0.715948560 0.281735410 0.561948270
0.144136550 0.542018570 0.647648990
0.362913310 0.583443100 0.758452930
0.337695530 0.927046570 0.498158630
0.471370220 0.635797380 0.291096850
0.573675870 0.693953540 0.505833050
0.309895820 0.879592250 0.549685940
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)
0.47910656 0.21253732 0.50159119
0.58246665 0.45336894 0.42988429
0.31370235 0.35308537 0.66437770
0.34984895 0.56748900 0.50246830
0.33693393 0.21145096 0.58553249
0.61333120 0.29391384 0.45487845
0.29014832 0.51529149 0.64703947
0.49664812 0.59232854 0.43037854
0.34222498 0.10528164 0.68895730
0.22796365 0.18911793 0.48590380
0.66207522 0.23506600 0.32722150
0.71594856 0.28173541 0.56194827
0.14413655 0.54201857 0.64764899
0.36291331 0.58344310 0.75845293
0.33769553 0.92704657 0.49815863
0.47137022 0.63579738 0.29109685
0.57367587 0.69395354 0.50583305
0.30989582 0.87959225 0.54968594
position of ions in cartesian coordinates (Angst):
4.79106560 2.12537320 5.01591190
5.82466650 4.53368940 4.29884290
3.13702350 3.53085370 6.64377700
3.49848950 5.67489000 5.02468300
3.36933930 2.11450960 5.85532490
6.13331200 2.93913840 4.54878450
2.90148320 5.15291490 6.47039470
4.96648120 5.92328540 4.30378540
3.42224980 1.05281640 6.88957300
2.27963650 1.89117930 4.85903800
6.62075220 2.35066000 3.27221500
7.15948560 2.81735410 5.61948270
1.44136550 5.42018570 6.47648990
3.62913310 5.83443100 7.58452930
3.37695530 9.27046570 4.98158630
4.71370220 6.35797380 2.91096850
5.73675870 6.93953540 5.05833050
3.09895820 8.79592250 5.49685940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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 : 632
total energy-change (2. order) : 0.3715077E+03 (-0.1432160E+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 = 1087.61993146
-Hartree energ DENC = -2878.98286025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11628942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01182314
eigenvalues EBANDS = -269.98226986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.50773190 eV
energy without entropy = 371.49590876 energy(sigma->0) = 371.50379086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678092E+03 (-0.3563202E+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 = 1087.61993146
-Hartree energ DENC = -2878.98286025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11628942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01029330
eigenvalues EBANDS = -637.78995590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69851603 eV
energy without entropy = 3.68822273 energy(sigma->0) = 3.69508493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001805E+03 (-0.9986111E+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 = 1087.61993146
-Hartree energ DENC = -2878.98286025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11628942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01412776
eigenvalues EBANDS = -737.97424624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48193985 eV
energy without entropy = -96.49606761 energy(sigma->0) = -96.48664910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4701012E+01 (-0.4689715E+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 = 1087.61993146
-Hartree energ DENC = -2878.98286025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11628942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01659779
eigenvalues EBANDS = -742.67772829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18295188 eV
energy without entropy = -101.19954966 energy(sigma->0) = -101.18848447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9247577E-01 (-0.9243338E-01)
number of electron 50.0000034 magnetization
augmentation part 2.7011175 magnetization
Broyden mixing:
rms(total) = 0.22687E+01 rms(broyden)= 0.22678E+01
rms(prec ) = 0.27715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -2878.98286025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11628942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01634499
eigenvalues EBANDS = -742.76995126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27542765 eV
energy without entropy = -101.29177263 energy(sigma->0) = -101.28087598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8651930E+01 (-0.3095372E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1328565 magnetization
Broyden mixing:
rms(total) = 0.11874E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.13194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -2980.89434738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94000845
PAW double counting = 3155.30514225 -3093.69806989
entropy T*S EENTRO = 0.01727537
eigenvalues EBANDS = -637.54858877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62349731 eV
energy without entropy = -92.64077268 energy(sigma->0) = -92.62925577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8568956E+00 (-0.1714351E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0468093 magnetization
Broyden mixing:
rms(total) = 0.48030E+00 rms(broyden)= 0.48024E+00
rms(prec ) = 0.58407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1142 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3007.33120356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11070466
PAW double counting = 4866.62337131 -4805.14373411
entropy T*S EENTRO = 0.01505505
eigenvalues EBANDS = -612.29587777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76660176 eV
energy without entropy = -91.78165681 energy(sigma->0) = -91.77162011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3760045E+00 (-0.5422399E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0660204 magnetization
Broyden mixing:
rms(total) = 0.16210E+00 rms(broyden)= 0.16209E+00
rms(prec ) = 0.22147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1914 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3022.95504182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40903601
PAW double counting = 5639.13584744 -5577.66827471
entropy T*S EENTRO = 0.01344728
eigenvalues EBANDS = -597.58069416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39059730 eV
energy without entropy = -91.40404458 energy(sigma->0) = -91.39507972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8294212E-01 (-0.1284530E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0676550 magnetization
Broyden mixing:
rms(total) = 0.42080E-01 rms(broyden)= 0.42060E-01
rms(prec ) = 0.85455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4548 1.0949 1.0949 1.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3038.74269039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40918896
PAW double counting = 5936.55755678 -5875.14506215
entropy T*S EENTRO = 0.01320476
eigenvalues EBANDS = -582.65493579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30765518 eV
energy without entropy = -91.32085994 energy(sigma->0) = -91.31205676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9220977E-02 (-0.4369051E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0574677 magnetization
Broyden mixing:
rms(total) = 0.29814E-01 rms(broyden)= 0.29804E-01
rms(prec ) = 0.52951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.5086 2.5086 0.9583 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3048.73862555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80041559
PAW double counting = 5950.65154334 -5889.25249606
entropy T*S EENTRO = 0.01345570
eigenvalues EBANDS = -573.02780988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29843420 eV
energy without entropy = -91.31188990 energy(sigma->0) = -91.30291943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4862118E-02 (-0.1394059E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0653178 magnetization
Broyden mixing:
rms(total) = 0.16047E-01 rms(broyden)= 0.16038E-01
rms(prec ) = 0.30723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
2.8076 1.9719 1.9719 0.9473 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3050.04240046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69939079
PAW double counting = 5863.14851647 -5801.70027679
entropy T*S EENTRO = 0.01349575
eigenvalues EBANDS = -571.67710474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30329632 eV
energy without entropy = -91.31679207 energy(sigma->0) = -91.30779490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2872945E-02 (-0.2804830E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0646156 magnetization
Broyden mixing:
rms(total) = 0.99954E-02 rms(broyden)= 0.99948E-02
rms(prec ) = 0.18554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
3.7844 2.5114 2.1494 1.1545 1.1545 0.9435 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3053.07412219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80935822
PAW double counting = 5889.72787442 -5828.28049038
entropy T*S EENTRO = 0.01342149
eigenvalues EBANDS = -568.75729349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30616926 eV
energy without entropy = -91.31959075 energy(sigma->0) = -91.31064309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3761200E-02 (-0.1958038E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0619569 magnetization
Broyden mixing:
rms(total) = 0.50174E-02 rms(broyden)= 0.50134E-02
rms(prec ) = 0.92152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
3.8951 2.3450 2.3450 0.9480 1.2015 1.2015 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3054.88740459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83186657
PAW double counting = 5890.32405252 -5828.87712805
entropy T*S EENTRO = 0.01344691
eigenvalues EBANDS = -566.96984649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30993046 eV
energy without entropy = -91.32337738 energy(sigma->0) = -91.31441277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3642569E-02 (-0.1084902E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0638355 magnetization
Broyden mixing:
rms(total) = 0.44196E-02 rms(broyden)= 0.44171E-02
rms(prec ) = 0.67174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
5.5380 2.6136 2.4230 1.6914 1.1128 1.1128 0.9064 1.0040 1.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.11267217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81857167
PAW double counting = 5889.86939351 -5828.42074837
entropy T*S EENTRO = 0.01358014
eigenvalues EBANDS = -566.73678047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31357303 eV
energy without entropy = -91.32715318 energy(sigma->0) = -91.31809975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1236983E-02 (-0.3183438E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0627310 magnetization
Broyden mixing:
rms(total) = 0.31568E-02 rms(broyden)= 0.31556E-02
rms(prec ) = 0.46254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
5.8939 2.7361 2.0840 2.0772 1.1323 1.1323 0.9350 0.9350 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.43509448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82707576
PAW double counting = 5894.06121840 -5832.61608886
entropy T*S EENTRO = 0.01356347
eigenvalues EBANDS = -566.42056696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31481001 eV
energy without entropy = -91.32837349 energy(sigma->0) = -91.31933117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.6276112E-03 (-0.1612432E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0626130 magnetization
Broyden mixing:
rms(total) = 0.10716E-02 rms(broyden)= 0.10692E-02
rms(prec ) = 0.22471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
6.7817 3.1670 2.5369 1.8889 1.3226 1.1647 1.1647 0.9546 0.9868 0.9763
0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.37298119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82067798
PAW double counting = 5891.54971896 -5830.10323568
entropy T*S EENTRO = 0.01351396
eigenvalues EBANDS = -566.47821432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31543763 eV
energy without entropy = -91.32895158 energy(sigma->0) = -91.31994228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.9236369E-03 (-0.1126772E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0626280 magnetization
Broyden mixing:
rms(total) = 0.14724E-02 rms(broyden)= 0.14720E-02
rms(prec ) = 0.19224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
7.0567 3.3979 2.5421 2.0937 1.6359 1.1432 1.1432 0.9301 0.9301 0.9369
0.9369 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.37441095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82043277
PAW double counting = 5892.38217872 -5830.93547622
entropy T*S EENTRO = 0.01349848
eigenvalues EBANDS = -566.47766673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31636126 eV
energy without entropy = -91.32985974 energy(sigma->0) = -91.32086076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1908480E-03 (-0.1054664E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0627017 magnetization
Broyden mixing:
rms(total) = 0.10658E-02 rms(broyden)= 0.10658E-02
rms(prec ) = 0.13839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0771
7.4351 4.1031 2.5905 2.5905 1.7497 1.0391 1.0391 1.1709 1.1709 1.1239
1.1239 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.33834138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81777273
PAW double counting = 5890.43002324 -5828.98278999
entropy T*S EENTRO = 0.01350813
eigenvalues EBANDS = -566.51180749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31655211 eV
energy without entropy = -91.33006024 energy(sigma->0) = -91.32105482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1693250E-03 (-0.4944387E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0625960 magnetization
Broyden mixing:
rms(total) = 0.54487E-03 rms(broyden)= 0.54377E-03
rms(prec ) = 0.70686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
7.4540 4.2397 2.5787 2.5787 1.8388 1.0513 1.0513 1.1582 1.1582 1.0888
1.0888 0.9366 0.9366 0.5363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.32443689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81737309
PAW double counting = 5890.20495115 -5828.75786213
entropy T*S EENTRO = 0.01353182
eigenvalues EBANDS = -566.52536114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31672144 eV
energy without entropy = -91.33025325 energy(sigma->0) = -91.32123204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7545522E-05 (-0.3988686E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0625960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1087.61993146
-Hartree energ DENC = -3055.32652196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81767377
PAW double counting = 5890.35763755 -5828.91057948
entropy T*S EENTRO = 0.01352576
eigenvalues EBANDS = -566.52354728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31672898 eV
energy without entropy = -91.33025474 energy(sigma->0) = -91.32123757
--------------------------------------------------------------------------------------------------------
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 -79.6812 2 -79.7319 3 -79.7159 4 -79.7029 5 -93.1255
6 -93.1323 7 -93.1828 8 -93.1401 9 -39.6529 10 -39.6274
11 -39.6260 12 -39.5935 13 -39.7551 14 -39.7184 15 -40.5241
16 -39.7212 17 -39.6916 18 -40.5178
E-fermi : -5.6775 XC(G=0): -2.5768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3118 2.00000
2 -23.7978 2.00000
3 -23.7617 2.00000
4 -23.2313 2.00000
5 -14.2932 2.00000
6 -13.1471 2.00000
7 -12.9823 2.00000
8 -11.0735 2.00000
9 -10.3150 2.00000
10 -9.5978 2.00000
11 -9.3299 2.00000
12 -9.2642 2.00000
13 -9.1837 2.00000
14 -9.0236 2.00000
15 -8.7089 2.00000
16 -8.6461 2.00000
17 -8.1573 2.00000
18 -7.5729 2.00000
19 -7.5143 2.00000
20 -7.2362 2.00000
21 -7.0668 2.00000
22 -6.8353 2.00000
23 -6.2055 2.00121
24 -6.1518 2.00403
25 -5.8404 1.98732
26 0.1729 0.00000
27 0.3637 0.00000
28 0.5494 0.00000
29 0.5952 0.00000
30 0.7841 0.00000
31 1.2180 0.00000
32 1.3740 0.00000
33 1.5096 0.00000
34 1.5824 0.00000
35 1.8429 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.7983 2.00000
3 -23.7621 2.00000
4 -23.2318 2.00000
5 -14.2934 2.00000
6 -13.1473 2.00000
7 -12.9827 2.00000
8 -11.0740 2.00000
9 -10.3135 2.00000
10 -9.5992 2.00000
11 -9.3302 2.00000
12 -9.2649 2.00000
13 -9.1858 2.00000
14 -9.0238 2.00000
15 -8.7080 2.00000
16 -8.6473 2.00000
17 -8.1575 2.00000
18 -7.5741 2.00000
19 -7.5155 2.00000
20 -7.2367 2.00000
21 -7.0678 2.00000
22 -6.8363 2.00000
23 -6.2052 2.00122
24 -6.1505 2.00414
25 -5.8460 2.00037
26 0.3108 0.00000
27 0.3325 0.00000
28 0.5384 0.00000
29 0.7552 0.00000
30 0.7732 0.00000
31 0.9255 0.00000
32 1.3390 0.00000
33 1.4679 0.00000
34 1.5489 0.00000
35 1.7845 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.7983 2.00000
3 -23.7622 2.00000
4 -23.2318 2.00000
5 -14.2928 2.00000
6 -13.1482 2.00000
7 -12.9841 2.00000
8 -11.0727 2.00000
9 -10.2509 2.00000
10 -9.6875 2.00000
11 -9.4660 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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band No. band energies occupation
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band No. band energies occupation
1 -24.3119 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.039 -0.017 0.002 0.049 0.021 -0.002
-16.762 20.568 0.049 0.022 -0.002 -0.062 -0.027 0.003
-0.039 0.049 -10.246 0.013 -0.038 12.656 -0.017 0.051
-0.017 0.022 0.013 -10.247 0.062 -0.017 12.657 -0.083
0.002 -0.002 -0.038 0.062 -10.347 0.051 -0.083 12.791
0.049 -0.062 12.656 -0.017 0.051 -15.552 0.023 -0.068
0.021 -0.027 -0.017 12.657 -0.083 0.023 -15.554 0.112
-0.002 0.003 0.051 -0.083 12.791 -0.068 0.112 -15.734
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.136 0.056 -0.004 0.055 0.023 -0.002
0.575 0.139 0.126 0.055 -0.007 0.025 0.011 -0.001
0.136 0.126 2.259 -0.028 0.076 0.277 -0.018 0.052
0.056 0.055 -0.028 2.287 -0.117 -0.018 0.284 -0.085
-0.004 -0.007 0.076 -0.117 2.474 0.052 -0.085 0.418
0.055 0.025 0.277 -0.018 0.052 0.038 -0.005 0.015
0.023 0.011 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.002 -0.001 0.052 -0.085 0.418 0.015 -0.024 0.079
------------------------ 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 276.13935 1246.83524 -435.35669 -109.04981 -151.09387 -675.73476
Hartree 943.77944 1693.67634 417.88271 -75.24960 -94.81540 -439.61945
E(xc) -204.50693 -203.96720 -204.86690 -0.04639 -0.18903 -0.60353
Local -1796.59730 -3498.64039 -573.53120 182.64144 238.14877 1092.37585
n-local 14.70064 14.06213 15.36943 0.11289 0.33273 0.89281
augment 7.55382 6.98737 8.01661 0.05863 0.20178 0.70937
Kinetic 748.20861 731.01668 761.72168 1.29518 7.85323 22.03875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1893145 -2.4967658 -3.2313154 -0.2376509 0.4382093 0.0590570
in kB -5.1098474 -4.0002615 -5.1771402 -0.3807589 0.7020890 0.0946198
external PRESSURE = -4.7624164 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.183E+03 0.501E+02 0.440E+02 -.198E+03 -.570E+02 -.933E+00 0.158E+02 0.703E+01 -.690E-03 -.104E-02 0.393E-03
-.169E+03 -.544E+02 0.967E+02 0.180E+03 0.578E+02 -.102E+03 -.111E+02 -.358E+01 0.499E+01 -.320E-03 0.436E-03 -.540E-04
0.948E+02 0.443E+02 -.188E+03 -.947E+02 -.478E+02 0.207E+03 -.529E-01 0.381E+01 -.190E+02 0.512E-03 0.720E-04 0.127E-02
0.127E+03 -.137E+03 0.751E+02 -.143E+03 0.143E+03 -.894E+02 0.166E+02 -.516E+01 0.143E+02 -.117E-02 -.167E-03 0.377E-03
0.104E+03 0.143E+03 -.263E+02 -.106E+03 -.146E+03 0.268E+02 0.266E+01 0.227E+01 -.634E+00 -.327E-03 0.182E-02 0.149E-02
-.166E+03 0.799E+02 0.428E+02 0.169E+03 -.817E+02 -.429E+02 -.319E+01 0.197E+01 0.563E-01 0.275E-03 -.162E-02 0.246E-03
0.104E+03 -.100E+03 -.127E+03 -.105E+03 0.102E+03 0.128E+03 0.135E+01 -.209E+01 -.186E+01 0.369E-03 -.207E-02 0.358E-03
-.597E+02 -.154E+03 0.855E+02 0.609E+02 0.157E+03 -.865E+02 -.140E+01 -.309E+01 0.105E+01 -.112E-02 0.168E-02 0.364E-04
0.708E+01 0.378E+02 -.364E+02 -.695E+01 -.401E+02 0.386E+02 -.115E+00 0.231E+01 -.225E+01 -.257E-04 -.114E-03 0.199E-03
0.429E+02 0.201E+02 0.275E+02 -.452E+02 -.205E+02 -.295E+02 0.228E+01 0.473E+00 0.211E+01 -.160E-03 0.282E-04 -.505E-04
-.279E+02 0.237E+02 0.419E+02 0.289E+02 -.249E+02 -.446E+02 -.105E+01 0.126E+01 0.274E+01 0.184E-03 -.278E-03 -.377E-03
-.446E+02 0.116E+02 -.276E+02 0.468E+02 -.118E+02 0.299E+02 -.219E+01 0.270E+00 -.228E+01 0.258E-03 -.888E-04 0.311E-03
0.502E+02 -.164E+02 -.118E+02 -.534E+02 0.170E+02 0.118E+02 0.316E+01 -.563E+00 -.458E-02 -.107E-03 -.737E-04 0.115E-03
-.987E+01 -.278E+02 -.466E+02 0.113E+02 0.292E+02 0.489E+02 -.153E+01 -.142E+01 -.234E+01 0.735E-04 0.591E-04 0.168E-03
0.376E+00 -.628E+01 0.182E+02 0.144E+01 0.929E+01 -.216E+02 -.185E+01 -.313E+01 0.344E+01 0.201E-03 0.505E-04 -.767E-04
0.179E+01 -.246E+02 0.492E+02 -.239E+01 0.256E+02 -.523E+02 0.550E+00 -.953E+00 0.304E+01 -.442E-04 0.244E-03 -.289E-03
-.312E+02 -.398E+02 -.138E+02 0.330E+02 0.421E+02 0.155E+02 -.168E+01 -.220E+01 -.163E+01 -.314E-04 0.358E-03 0.107E-03
0.166E+02 0.930E+01 -.151E+02 -.184E+02 -.124E+02 0.184E+02 0.185E+01 0.316E+01 -.343E+01 0.609E-04 -.168E-03 0.218E-03
-----------------------------------------------------------------------------------------------
-.339E+01 -.911E+01 -.533E+01 -.107E-13 0.675E-13 0.533E-13 0.337E+01 0.908E+01 0.530E+01 -.206E-02 -.868E-03 0.445E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79107 2.12537 5.01591 -0.238436 -0.034570 0.096016
5.82467 4.53369 4.29884 0.133140 -0.229376 -0.013407
3.13702 3.53085 6.64378 -0.022023 0.286385 0.068785
3.49849 5.67489 5.02468 0.094309 0.078545 0.011471
3.36934 2.11451 5.85532 0.145919 -0.117941 -0.181730
6.13331 2.93914 4.54878 0.107286 0.087864 -0.053256
2.90148 5.15291 6.47039 0.064989 -0.105476 -0.016916
4.96648 5.92329 4.30379 -0.207925 -0.052886 0.067286
3.42225 1.05282 6.88957 0.014942 0.015969 -0.001499
2.27964 1.89118 4.85904 0.024828 -0.005629 0.082159
6.62075 2.35066 3.27222 -0.053503 0.004442 0.014153
7.15949 2.81735 5.61948 0.019469 0.046144 0.015402
1.44137 5.42019 6.47649 -0.005133 0.061652 0.015888
3.62913 5.83443 7.58453 -0.091255 -0.045661 -0.052101
3.37696 9.27047 4.98159 -0.034415 -0.119859 0.024976
4.71370 6.35797 2.91097 -0.040401 0.001488 -0.073267
5.73676 6.93954 5.05833 0.051326 0.082421 0.089369
3.09896 8.79592 5.49686 0.036883 0.046489 -0.093330
-----------------------------------------------------------------------------------
total drift: -0.021162 -0.029435 -0.024705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3167289810 eV
energy without entropy= -91.3302547423 energy(sigma->0) = -91.32123757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.215
2 1.232 2.985 0.004 4.221
3 1.236 2.974 0.005 4.216
4 1.239 2.963 0.005 4.207
5 0.673 0.953 0.306 1.932
6 0.670 0.954 0.310 1.934
7 0.673 0.954 0.301 1.928
8 0.673 0.959 0.307 1.939
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 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 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.753
User time (sec): 148.997
System time (sec): 0.756
Elapsed time (sec): 149.884
Maximum memory used (kb): 889508.
Average memory used (kb): N/A
Minor page faults: 158699
Major page faults: 0
Voluntary context switches: 2316