iterations/neb0_image03_iter154_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 03:40:15
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 0.460 0.257 0.493- 5 1.64 6 1.64
2 0.525 0.491 0.376- 6 1.64 8 1.66
3 0.311 0.350 0.698- 5 1.64 7 1.65
4 0.325 0.604 0.610- 18 0.99 7 1.65
5 0.325 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.582 0.348 0.432- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.264 0.505 0.727- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.555 0.653 0.368- 15 1.50 16 1.51 17 1.51 2 1.66
9 0.337 0.102 0.649- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.642 0.274 0.319- 6 1.48
12 0.683 0.374 0.538- 6 1.48
13 0.115 0.518 0.725- 7 1.49
14 0.322 0.541 0.858- 7 1.48
15 0.425 0.719 0.331- 8 1.50
16 0.658 0.680 0.261- 8 1.51
17 0.609 0.710 0.497- 8 1.51
18 0.264 0.672 0.572- 4 0.99
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)
0.459945410 0.256703660 0.492512190
0.525067470 0.490641340 0.376433630
0.310659330 0.349922560 0.698364430
0.325206560 0.603944980 0.610227390
0.325464120 0.234718550 0.582913510
0.581984540 0.347626100 0.432403530
0.263918320 0.505363680 0.726795550
0.555044620 0.653315010 0.367929320
0.336827250 0.101988910 0.649231670
0.208014360 0.239687820 0.491396750
0.641768500 0.274206210 0.318946980
0.682817810 0.374223700 0.538106400
0.115191100 0.518227240 0.724954010
0.322469800 0.541299290 0.858417460
0.424877330 0.718574170 0.331383990
0.658212730 0.680169290 0.261283850
0.608763710 0.710340460 0.497396730
0.263853240 0.671565090 0.572360440
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)
0.45994541 0.25670366 0.49251219
0.52506747 0.49064134 0.37643363
0.31065933 0.34992256 0.69836443
0.32520656 0.60394498 0.61022739
0.32546412 0.23471855 0.58291351
0.58198454 0.34762610 0.43240353
0.26391832 0.50536368 0.72679555
0.55504462 0.65331501 0.36792932
0.33682725 0.10198891 0.64923167
0.20801436 0.23968782 0.49139675
0.64176850 0.27420621 0.31894698
0.68281781 0.37422370 0.53810640
0.11519110 0.51822724 0.72495401
0.32246980 0.54129929 0.85841746
0.42487733 0.71857417 0.33138399
0.65821273 0.68016929 0.26128385
0.60876371 0.71034046 0.49739673
0.26385324 0.67156509 0.57236044
position of ions in cartesian coordinates (Angst):
4.59945410 2.56703660 4.92512190
5.25067470 4.90641340 3.76433630
3.10659330 3.49922560 6.98364430
3.25206560 6.03944980 6.10227390
3.25464120 2.34718550 5.82913510
5.81984540 3.47626100 4.32403530
2.63918320 5.05363680 7.26795550
5.55044620 6.53315010 3.67929320
3.36827250 1.01988910 6.49231670
2.08014360 2.39687820 4.91396750
6.41768500 2.74206210 3.18946980
6.82817810 3.74223700 5.38106400
1.15191100 5.18227240 7.24954010
3.22469800 5.41299290 8.58417460
4.24877330 7.18574170 3.31383990
6.58212730 6.80169290 2.61283850
6.08763710 7.10340460 4.97396730
2.63853240 6.71565090 5.72360440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4062 (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) : 0.3647037E+03 (-0.1431765E+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 = 903.27866731
-Hartree energ DENC = -2698.41211895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81576977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00686422
eigenvalues EBANDS = -272.69657164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.70370025 eV
energy without entropy = 364.71056447 energy(sigma->0) = 364.70598832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3642280E+03 (-0.3538331E+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 = 903.27866731
-Hartree energ DENC = -2698.41211895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81576977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308536
eigenvalues EBANDS = -636.93456110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.47566038 eV
energy without entropy = 0.47257502 energy(sigma->0) = 0.47463192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9652719E+02 (-0.9622385E+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 = 903.27866731
-Hartree energ DENC = -2698.41211895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81576977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02823428
eigenvalues EBANDS = -733.48689516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05152477 eV
energy without entropy = -96.07975905 energy(sigma->0) = -96.06093620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4118313E+01 (-0.4108661E+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 = 903.27866731
-Hartree energ DENC = -2698.41211895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81576977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03404834
eigenvalues EBANDS = -737.61102214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16983768 eV
energy without entropy = -100.20388602 energy(sigma->0) = -100.18118713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8044241E-01 (-0.8040877E-01)
number of electron 50.0000059 magnetization
augmentation part 2.6669032 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22195E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2698.41211895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81576977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03369219
eigenvalues EBANDS = -737.69110839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25028009 eV
energy without entropy = -100.28397228 energy(sigma->0) = -100.26151082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8572502E+01 (-0.3069130E+01)
number of electron 50.0000052 magnetization
augmentation part 2.1058128 magnetization
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.13008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2801.53558426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52808833
PAW double counting = 3106.33431455 -3044.73993733
entropy T*S EENTRO = 0.02954005
eigenvalues EBANDS = -631.20801766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67777781 eV
energy without entropy = -91.70731786 energy(sigma->0) = -91.68762449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8395948E+00 (-0.1799606E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0206708 magnetization
Broyden mixing:
rms(total) = 0.48244E+00 rms(broyden)= 0.48238E+00
rms(prec ) = 0.59139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.1318 1.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2828.27407301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62335179
PAW double counting = 4728.50265682 -4667.01687565
entropy T*S EENTRO = 0.02866197
eigenvalues EBANDS = -605.61572342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83818301 eV
energy without entropy = -90.86684498 energy(sigma->0) = -90.84773700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3979380E+00 (-0.5523305E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0423889 magnetization
Broyden mixing:
rms(total) = 0.16571E+00 rms(broyden)= 0.16570E+00
rms(prec ) = 0.23109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1914 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2843.98385698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88211711
PAW double counting = 5455.34659683 -5393.86591946
entropy T*S EENTRO = 0.02709235
eigenvalues EBANDS = -590.76009335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44024499 eV
energy without entropy = -90.46733734 energy(sigma->0) = -90.44927578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9515205E-01 (-0.1318357E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0462434 magnetization
Broyden mixing:
rms(total) = 0.43148E-01 rms(broyden)= 0.43124E-01
rms(prec ) = 0.90473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.3785 1.1118 1.1118 1.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2860.16096824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89847250
PAW double counting = 5753.16667921 -5691.73879772
entropy T*S EENTRO = 0.02589404
eigenvalues EBANDS = -575.45019124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34509295 eV
energy without entropy = -90.37098698 energy(sigma->0) = -90.35372429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7792855E-02 (-0.4704645E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0356300 magnetization
Broyden mixing:
rms(total) = 0.33875E-01 rms(broyden)= 0.33861E-01
rms(prec ) = 0.59862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
2.3132 2.3132 0.9687 1.1879 1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2868.81675232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25970845
PAW double counting = 5788.53941230 -5727.12630962
entropy T*S EENTRO = 0.02587840
eigenvalues EBANDS = -567.13305581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33730009 eV
energy without entropy = -90.36317849 energy(sigma->0) = -90.34592622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6048180E-02 (-0.1757777E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0443703 magnetization
Broyden mixing:
rms(total) = 0.21338E-01 rms(broyden)= 0.21322E-01
rms(prec ) = 0.38945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.5119 2.3772 0.9715 0.9715 1.1287 1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2870.21454942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17807655
PAW double counting = 5713.94617015 -5652.48345195
entropy T*S EENTRO = 0.02662041
eigenvalues EBANDS = -565.71003250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34334827 eV
energy without entropy = -90.36996868 energy(sigma->0) = -90.35222174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8048163E-04 (-0.4665460E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0418164 magnetization
Broyden mixing:
rms(total) = 0.13784E-01 rms(broyden)= 0.13782E-01
rms(prec ) = 0.26128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.6826 2.6826 1.1800 1.1800 0.9448 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2872.87975965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28965940
PAW double counting = 5735.82459003 -5674.36812183
entropy T*S EENTRO = 0.02626140
eigenvalues EBANDS = -563.14987661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34342875 eV
energy without entropy = -90.36969015 energy(sigma->0) = -90.35218255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4031204E-02 (-0.4909529E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0389952 magnetization
Broyden mixing:
rms(total) = 0.96288E-02 rms(broyden)= 0.96160E-02
rms(prec ) = 0.17346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
3.1018 2.1981 2.1981 1.1631 1.1631 0.9565 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2874.22728570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30124849
PAW double counting = 5726.89206419 -5665.42893761
entropy T*S EENTRO = 0.02591082
eigenvalues EBANDS = -561.82427864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34745996 eV
energy without entropy = -90.37337077 energy(sigma->0) = -90.35609689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3298136E-02 (-0.8194130E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0390237 magnetization
Broyden mixing:
rms(total) = 0.59439E-02 rms(broyden)= 0.59435E-02
rms(prec ) = 0.10368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7592
4.6321 2.6148 2.2930 1.2006 1.2006 1.0752 0.9302 0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2875.49681817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33584836
PAW double counting = 5735.42170895 -5673.95593338
entropy T*S EENTRO = 0.02591413
eigenvalues EBANDS = -560.59529648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35075809 eV
energy without entropy = -90.37667222 energy(sigma->0) = -90.35939614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2779879E-02 (-0.7701897E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0389126 magnetization
Broyden mixing:
rms(total) = 0.26627E-02 rms(broyden)= 0.26595E-02
rms(prec ) = 0.51067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
5.3442 2.7137 2.1763 1.4895 1.1572 1.1572 0.9824 0.9376 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.04619255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33328698
PAW double counting = 5727.52350610 -5666.05775122
entropy T*S EENTRO = 0.02592568
eigenvalues EBANDS = -560.04613147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35353797 eV
energy without entropy = -90.37946365 energy(sigma->0) = -90.36217986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1619081E-02 (-0.2351186E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0395594 magnetization
Broyden mixing:
rms(total) = 0.25128E-02 rms(broyden)= 0.25118E-02
rms(prec ) = 0.40053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
5.7829 2.8101 2.3983 0.9567 0.9567 1.3254 1.3254 1.2095 1.2095 0.9443
1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2875.96105154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32059943
PAW double counting = 5725.17874437 -5663.71119078
entropy T*S EENTRO = 0.02601998
eigenvalues EBANDS = -560.12209702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35515705 eV
energy without entropy = -90.38117703 energy(sigma->0) = -90.36383038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.1056118E-02 (-0.1626819E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0396486 magnetization
Broyden mixing:
rms(total) = 0.13558E-02 rms(broyden)= 0.13550E-02
rms(prec ) = 0.20442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
6.2949 2.9730 2.3788 2.2545 0.9648 0.9648 1.1838 1.1838 1.1122 0.9322
0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.05297810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32198094
PAW double counting = 5727.60413919 -5666.13724983
entropy T*S EENTRO = 0.02601625
eigenvalues EBANDS = -560.03194012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35621317 eV
energy without entropy = -90.38222942 energy(sigma->0) = -90.36488525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3350526E-03 (-0.5710254E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0394806 magnetization
Broyden mixing:
rms(total) = 0.11241E-02 rms(broyden)= 0.11236E-02
rms(prec ) = 0.15469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9119
6.9574 3.5503 2.6162 2.2010 1.1093 1.1093 0.9745 0.9745 1.1817 1.1817
1.1111 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.02524243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31954951
PAW double counting = 5728.01790026 -5666.55137391
entropy T*S EENTRO = 0.02599126
eigenvalues EBANDS = -560.05719141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35654822 eV
energy without entropy = -90.38253948 energy(sigma->0) = -90.36521198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1515043E-03 (-0.2686536E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0392694 magnetization
Broyden mixing:
rms(total) = 0.58040E-03 rms(broyden)= 0.57976E-03
rms(prec ) = 0.83980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.2029 3.9393 2.6554 2.1645 1.7231 1.1856 1.1856 1.0276 0.9566 0.9566
1.0506 1.0506 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.04880874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32071834
PAW double counting = 5728.93048181 -5667.46447141
entropy T*S EENTRO = 0.02597724
eigenvalues EBANDS = -560.03441547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35669973 eV
energy without entropy = -90.38267697 energy(sigma->0) = -90.36535881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.9503347E-04 (-0.9596401E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0392231 magnetization
Broyden mixing:
rms(total) = 0.39579E-03 rms(broyden)= 0.39571E-03
rms(prec ) = 0.53453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
7.6163 4.4507 2.6701 2.5410 1.9917 1.1185 1.1185 0.9550 0.9550 1.2896
1.1616 1.1616 0.9165 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.04296676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32080978
PAW double counting = 5728.91386319 -5667.44786887
entropy T*S EENTRO = 0.02599494
eigenvalues EBANDS = -560.04044554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35679476 eV
energy without entropy = -90.38278970 energy(sigma->0) = -90.36545974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4850772E-04 (-0.1067351E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0392698 magnetization
Broyden mixing:
rms(total) = 0.26694E-03 rms(broyden)= 0.26661E-03
rms(prec ) = 0.34951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.6745 4.5504 2.5895 2.5895 1.9144 1.4910 1.0743 1.0743 0.9488 0.9488
1.1324 1.1324 0.9557 0.9557 0.8870 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.02380553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31990851
PAW double counting = 5728.22578315 -5666.75958124
entropy T*S EENTRO = 0.02600675
eigenvalues EBANDS = -560.05897340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35684327 eV
energy without entropy = -90.38285001 energy(sigma->0) = -90.36551218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5632642E-05 (-0.1619135E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0392698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.27866731
-Hartree energ DENC = -2876.01918078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31960334
PAW double counting = 5728.02158461 -5666.55529548
entropy T*S EENTRO = 0.02600265
eigenvalues EBANDS = -560.06338174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35684890 eV
energy without entropy = -90.38285155 energy(sigma->0) = -90.36551645
--------------------------------------------------------------------------------------------------------
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 -79.6920 2 -79.5499 3 -79.6281 4 -79.6469 5 -93.0834
6 -93.0307 7 -92.9375 8 -92.7006 9 -39.6716 10 -39.6093
11 -39.6225 12 -39.6477 13 -39.5393 14 -39.4339 15 -39.6036
16 -39.5059 17 -39.5179 18 -43.8362
E-fermi : -5.7508 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2113 2.00000
2 -23.9571 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
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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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-16.765 20.571 0.043 0.019 -0.007 -0.054 -0.024 0.009
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-0.015 0.019 0.026 -10.259 0.067 -0.034 12.673 -0.090
0.006 -0.007 -0.048 0.067 -10.333 0.065 -0.090 12.772
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total augmentation occupancy for first ion, spin component: 1
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-0.009 -0.004 0.066 -0.092 0.398 0.019 -0.026 0.073
------------------------ 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 -85.95768 973.27009 15.96423 8.90735 -153.71693 -637.06942
Hartree 676.82006 1399.22860 799.98164 6.68752 -77.81550 -466.23404
E(xc) -204.15290 -203.40403 -204.30582 -0.06331 -0.24609 -0.30517
Local -1174.91890 -2923.39648 -1407.10205 -21.97414 218.91213 1094.22439
n-local 16.07142 16.97610 16.81036 -0.28771 -0.27792 0.58868
augment 7.59154 6.29555 7.84600 0.51694 0.67817 0.13870
Kinetic 753.42558 719.92555 760.63284 6.40909 12.41220 7.96992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5878311 -3.5715649 -2.6397461 0.1957455 -0.0539365 -0.6869457
in kB -5.7483417 -5.7222803 -4.2293414 0.3136190 -0.0864158 -1.1006088
external PRESSURE = -5.2333211 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
-----------------------------------------------------------------------------------------------
-.438E+02 0.167E+03 0.550E+02 0.462E+02 -.181E+03 -.612E+02 -.225E+01 0.137E+02 0.611E+01 0.464E-03 -.909E-03 0.857E-04
-.155E+02 -.423E+02 0.132E+03 -.185E+01 0.392E+02 -.142E+03 0.175E+02 0.329E+01 0.955E+01 0.521E-03 0.193E-03 0.193E-03
0.479E+02 0.822E+02 -.168E+03 -.414E+02 -.894E+02 0.185E+03 -.657E+01 0.729E+01 -.176E+02 -.130E-03 -.588E-03 0.820E-03
-.283E+01 -.150E+03 0.627E+01 0.386E+02 0.144E+03 -.142E+02 -.361E+02 0.740E+01 0.729E+01 0.673E-03 0.341E-03 -.125E-04
0.100E+03 0.147E+03 0.180E+01 -.103E+03 -.149E+03 -.251E+01 0.251E+01 0.210E+01 0.608E+00 -.634E-03 0.149E-03 0.116E-02
-.159E+03 0.639E+02 0.349E+02 0.164E+03 -.641E+02 -.354E+02 -.414E+01 0.312E+00 0.441E+00 0.116E-02 -.981E-03 0.236E-03
0.999E+02 -.569E+02 -.139E+03 -.102E+03 0.594E+02 0.141E+03 0.187E+01 -.274E+01 -.170E+01 0.362E-03 -.920E-03 -.237E-03
-.525E+02 -.143E+03 0.492E+02 0.532E+02 0.146E+03 -.497E+02 -.816E+00 -.322E+01 0.520E+00 0.273E-03 0.139E-02 0.908E-05
0.526E+01 0.455E+02 -.208E+02 -.501E+01 -.483E+02 0.223E+02 -.251E+00 0.284E+01 -.141E+01 -.575E-04 -.105E-03 0.443E-04
0.446E+02 0.155E+02 0.275E+02 -.471E+02 -.154E+02 -.294E+02 0.247E+01 -.105E+00 0.194E+01 -.136E-03 -.682E-04 0.266E-04
-.304E+02 0.271E+02 0.368E+02 0.318E+02 -.288E+02 -.393E+02 -.131E+01 0.159E+01 0.250E+01 0.154E-03 -.195E-03 0.160E-04
-.457E+02 0.907E+00 -.266E+02 0.479E+02 -.361E+00 0.289E+02 -.215E+01 -.569E+00 -.225E+01 0.143E-03 -.103E-03 0.191E-04
0.497E+02 -.889E+01 -.129E+02 -.528E+02 0.908E+01 0.129E+02 0.310E+01 -.265E+00 0.287E-01 -.927E-04 -.660E-04 0.113E-04
-.688E+01 -.163E+02 -.473E+02 0.812E+01 0.170E+02 0.502E+02 -.128E+01 -.780E+00 -.283E+01 0.357E-04 -.182E-04 0.451E-04
0.244E+02 -.300E+02 0.218E+02 -.269E+02 0.313E+02 -.225E+02 0.265E+01 -.130E+01 0.753E+00 0.203E-04 0.195E-03 0.301E-04
-.294E+02 -.185E+02 0.300E+02 0.312E+02 0.190E+02 -.320E+02 -.206E+01 -.544E+00 0.212E+01 0.600E-04 0.174E-03 -.445E-04
-.249E+02 -.284E+02 -.229E+02 0.258E+02 0.294E+02 0.252E+02 -.105E+01 -.114E+01 -.256E+01 -.245E-04 0.163E-03 -.159E-05
0.623E+02 -.768E+02 0.346E+02 -.664E+02 0.816E+02 -.374E+02 0.464E+01 -.540E+01 0.311E+01 0.126E-03 0.532E-05 0.648E-04
-----------------------------------------------------------------------------------------------
0.232E+02 -.225E+02 -.666E+01 0.284E-13 -.128E-12 0.995E-13 -.232E+02 0.225E+02 0.666E+01 0.291E-02 -.134E-02 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59945 2.56704 4.92512 0.157280 -0.022396 -0.049777
5.25067 4.90641 3.76434 0.138668 0.208451 -0.008732
3.10659 3.49923 6.98364 -0.047708 0.138923 0.055458
3.25207 6.03945 6.10227 -0.357799 0.883464 -0.627004
3.25464 2.34719 5.82914 -0.072463 -0.052387 -0.095420
5.81985 3.47626 4.32404 -0.083847 0.100472 -0.036474
2.63918 5.05364 7.26796 -0.132084 -0.203822 0.353118
5.55045 6.53315 3.67929 -0.030507 0.089900 0.055112
3.36827 1.01989 6.49232 0.001106 0.053930 0.035317
2.08014 2.39688 4.91397 -0.044997 -0.012775 -0.001857
6.41768 2.74206 3.18947 0.041154 -0.147341 -0.102175
6.82818 3.74224 5.38106 0.061442 -0.023758 0.145432
1.15191 5.18227 7.24954 -0.006159 -0.075959 0.047458
3.22470 5.41299 8.58417 -0.033638 -0.033797 0.028735
4.24877 7.18574 3.31384 0.208720 -0.002644 0.047893
6.58213 6.80169 2.61284 -0.191982 -0.055595 0.111530
6.08764 7.10340 4.97397 -0.159759 -0.203060 -0.247238
2.63853 6.71565 5.72360 0.552574 -0.641606 0.288624
-----------------------------------------------------------------------------------
total drift: -0.010562 0.008960 -0.000693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3568489004 eV
energy without entropy= -90.3828515470 energy(sigma->0) = -90.36551645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.221
2 1.236 2.969 0.005 4.209
3 1.236 2.973 0.005 4.215
4 1.244 2.943 0.010 4.198
5 0.671 0.961 0.312 1.944
6 0.671 0.965 0.313 1.949
7 0.675 0.965 0.303 1.943
8 0.684 0.961 0.196 1.841
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.420
User time (sec): 157.660
System time (sec): 0.760
Elapsed time (sec): 158.796
Maximum memory used (kb): 890792.
Average memory used (kb): N/A
Minor page faults: 142504
Major page faults: 0
Voluntary context switches: 4100