iterations/neb0_image06_iter153_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 03:37:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.233 0.483- 6 1.64 5 1.64
2 0.572 0.475 0.440- 8 1.61 6 1.63
3 0.306 0.354 0.664- 7 1.64 5 1.65
4 0.332 0.571 0.511- 7 1.66 8 1.71
5 0.333 0.222 0.568- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.609 0.317 0.451- 12 1.48 11 1.48 2 1.63 1 1.64
7 0.284 0.516 0.659- 14 1.48 13 1.51 3 1.64 4 1.66
8 0.485 0.611 0.446- 16 1.48 17 1.52 2 1.61 4 1.71
9 0.334 0.106 0.662- 5 1.49
10 0.224 0.213 0.467- 5 1.49
11 0.662 0.279 0.318- 6 1.48
12 0.705 0.304 0.562- 6 1.48
13 0.139 0.539 0.698- 7 1.51
14 0.372 0.587 0.754- 7 1.48
15 0.396 0.814 0.508- 18 0.76
16 0.472 0.660 0.307- 8 1.48
17 0.582 0.700 0.521- 8 1.52
18 0.332 0.774 0.510- 15 0.76
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)
0.472282700 0.232551580 0.483129920
0.571828550 0.474977900 0.439689130
0.306092380 0.353758360 0.664336220
0.332069510 0.570882210 0.510956280
0.332612330 0.221985330 0.568393250
0.608771170 0.316923110 0.450942510
0.283532360 0.515783650 0.659394830
0.484834570 0.610693610 0.446061650
0.334290430 0.105811360 0.662041030
0.223516030 0.212812260 0.467220460
0.661585940 0.279115640 0.318353550
0.705263550 0.303815600 0.561916510
0.139236520 0.538896760 0.697687520
0.371965580 0.587111660 0.754494060
0.395966650 0.814113410 0.508216810
0.472285280 0.660023850 0.307059550
0.582406890 0.699546330 0.521171150
0.331545510 0.773715200 0.509993580
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)
0.47228270 0.23255158 0.48312992
0.57182855 0.47497790 0.43968913
0.30609238 0.35375836 0.66433622
0.33206951 0.57088221 0.51095628
0.33261233 0.22198533 0.56839325
0.60877117 0.31692311 0.45094251
0.28353236 0.51578365 0.65939483
0.48483457 0.61069361 0.44606165
0.33429043 0.10581136 0.66204103
0.22351603 0.21281226 0.46722046
0.66158594 0.27911564 0.31835355
0.70526355 0.30381560 0.56191651
0.13923652 0.53889676 0.69768752
0.37196558 0.58711166 0.75449406
0.39596665 0.81411341 0.50821681
0.47228528 0.66002385 0.30705955
0.58240689 0.69954633 0.52117115
0.33154551 0.77371520 0.50999358
position of ions in cartesian coordinates (Angst):
4.72282700 2.32551580 4.83129920
5.71828550 4.74977900 4.39689130
3.06092380 3.53758360 6.64336220
3.32069510 5.70882210 5.10956280
3.32612330 2.21985330 5.68393250
6.08771170 3.16923110 4.50942510
2.83532360 5.15783650 6.59394830
4.84834570 6.10693610 4.46061650
3.34290430 1.05811360 6.62041030
2.23516030 2.12812260 4.67220460
6.61585940 2.79115640 3.18353550
7.05263550 3.03815600 5.61916510
1.39236520 5.38896760 6.97687520
3.71965580 5.87111660 7.54494060
3.95966650 8.14113410 5.08216810
4.72285280 6.60023850 3.07059550
5.82406890 6.99546330 5.21171150
3.31545510 7.73715200 5.09993580
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4059 (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 : 640
total energy-change (2. order) : 0.3720149E+03 (-0.1434907E+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 = 1147.18814469
-Hartree energ DENC = -2937.16493699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50778411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01992660
eigenvalues EBANDS = -271.22100140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.01488180 eV
energy without entropy = 372.03480840 energy(sigma->0) = 372.02152400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3682354E+03 (-0.3564230E+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 = 1147.18814469
-Hartree energ DENC = -2937.16493699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50778411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00350679
eigenvalues EBANDS = -639.47987235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77944425 eV
energy without entropy = 3.77593745 energy(sigma->0) = 3.77827531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9981611E+02 (-0.9949087E+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 = 1147.18814469
-Hartree energ DENC = -2937.16493699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50778411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01943149
eigenvalues EBANDS = -739.31190890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03666760 eV
energy without entropy = -96.05609910 energy(sigma->0) = -96.04314477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4448131E+01 (-0.4436504E+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 = 1147.18814469
-Hartree energ DENC = -2937.16493699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50778411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02821035
eigenvalues EBANDS = -743.76881866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48479851 eV
energy without entropy = -100.51300886 energy(sigma->0) = -100.49420196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8641649E-01 (-0.8637222E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6990939 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.27696E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -2937.16493699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50778411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02789310
eigenvalues EBANDS = -743.85491790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.57121500 eV
energy without entropy = -100.59910810 energy(sigma->0) = -100.58051270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8616418E+01 (-0.3071122E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1349420 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11872E+01
rms(prec ) = 0.13184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3039.26669276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24114823
PAW double counting = 3154.43786709 -3092.82216450
entropy T*S EENTRO = 0.02513495
eigenvalues EBANDS = -638.39338560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.95479670 eV
energy without entropy = -91.97993165 energy(sigma->0) = -91.96317502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8312280E+00 (-0.1759181E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0432800 magnetization
Broyden mixing:
rms(total) = 0.48144E+00 rms(broyden)= 0.48137E+00
rms(prec ) = 0.58635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.1234 1.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3066.50798000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38284992
PAW double counting = 4876.17397579 -4814.69006136
entropy T*S EENTRO = 0.02217187
eigenvalues EBANDS = -612.32782081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12356870 eV
energy without entropy = -91.14574057 energy(sigma->0) = -91.13095932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770872E+00 (-0.5375750E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0647378 magnetization
Broyden mixing:
rms(total) = 0.16912E+00 rms(broyden)= 0.16911E+00
rms(prec ) = 0.23027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.1900 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3081.97586543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61327818
PAW double counting = 5613.59522870 -5552.11346215
entropy T*S EENTRO = 0.01932098
eigenvalues EBANDS = -597.70827764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74648147 eV
energy without entropy = -90.76580245 energy(sigma->0) = -90.75292180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9102186E-01 (-0.1331619E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0661432 magnetization
Broyden mixing:
rms(total) = 0.42452E-01 rms(broyden)= 0.42428E-01
rms(prec ) = 0.86957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.3726 1.0921 1.0921 1.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3098.46638459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63375638
PAW double counting = 5921.05718823 -5859.63165049
entropy T*S EENTRO = 0.01781390
eigenvalues EBANDS = -582.08947892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65545961 eV
energy without entropy = -90.67327352 energy(sigma->0) = -90.66139758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9746438E-02 (-0.3489543E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0578441 magnetization
Broyden mixing:
rms(total) = 0.28007E-01 rms(broyden)= 0.27997E-01
rms(prec ) = 0.54094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
2.4853 2.4853 0.9490 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3107.32645055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97813552
PAW double counting = 5934.27692766 -5872.86184088
entropy T*S EENTRO = 0.01731891
eigenvalues EBANDS = -573.55309972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64571318 eV
energy without entropy = -90.66303209 energy(sigma->0) = -90.65148615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3898057E-02 (-0.8510470E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0626301 magnetization
Broyden mixing:
rms(total) = 0.13727E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.30080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
2.6675 2.1381 0.9868 1.3485 1.1733 1.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3110.22900676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95969012
PAW double counting = 5858.33222785 -5796.87671434
entropy T*S EENTRO = 0.01728500
eigenvalues EBANDS = -570.67638899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64961123 eV
energy without entropy = -90.66689624 energy(sigma->0) = -90.65537290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2609269E-02 (-0.1847754E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0615427 magnetization
Broyden mixing:
rms(total) = 0.86492E-02 rms(broyden)= 0.86480E-02
rms(prec ) = 0.20038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
3.4018 2.5556 1.9120 1.0050 1.0050 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3112.63479682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04185490
PAW double counting = 5875.77369310 -5814.31824089
entropy T*S EENTRO = 0.01710153
eigenvalues EBANDS = -568.35512821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65222050 eV
energy without entropy = -90.66932203 energy(sigma->0) = -90.65792101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4206145E-02 (-0.1755218E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0624744 magnetization
Broyden mixing:
rms(total) = 0.70249E-02 rms(broyden)= 0.70229E-02
rms(prec ) = 0.11852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
3.6049 2.4291 2.1980 0.9309 1.0972 1.0972 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3114.40391773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04349378
PAW double counting = 5864.13658837 -5802.67076154
entropy T*S EENTRO = 0.01692879
eigenvalues EBANDS = -566.60205420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65642665 eV
energy without entropy = -90.67335544 energy(sigma->0) = -90.66206958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2308998E-02 (-0.5542963E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0612531 magnetization
Broyden mixing:
rms(total) = 0.27024E-02 rms(broyden)= 0.26996E-02
rms(prec ) = 0.65313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
5.0983 2.6694 2.2474 0.9219 1.1346 1.1338 1.1338 1.1345 1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.12314173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06309133
PAW double counting = 5873.10521515 -5811.64353542
entropy T*S EENTRO = 0.01708860
eigenvalues EBANDS = -565.90074945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65873564 eV
energy without entropy = -90.67582424 energy(sigma->0) = -90.66443184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2700916E-02 (-0.3628492E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0607127 magnetization
Broyden mixing:
rms(total) = 0.31792E-02 rms(broyden)= 0.31780E-02
rms(prec ) = 0.48507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8906
5.8267 2.7177 2.3332 1.8166 1.0803 1.0803 0.9260 0.9260 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.52417956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06411864
PAW double counting = 5875.94091923 -5814.48076978
entropy T*S EENTRO = 0.01716401
eigenvalues EBANDS = -565.50198498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66143656 eV
energy without entropy = -90.67860057 energy(sigma->0) = -90.66715790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1518411E-02 (-0.1668091E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0608539 magnetization
Broyden mixing:
rms(total) = 0.16471E-02 rms(broyden)= 0.16466E-02
rms(prec ) = 0.26106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0285
6.8757 3.2260 2.5571 2.0548 1.0995 1.0995 1.1488 1.1488 1.2441 0.9105
0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.57188089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05991659
PAW double counting = 5874.83892379 -5813.37888233
entropy T*S EENTRO = 0.01711259
eigenvalues EBANDS = -565.45144059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66295497 eV
energy without entropy = -90.68006756 energy(sigma->0) = -90.66865917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7723974E-03 (-0.1420788E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0614657 magnetization
Broyden mixing:
rms(total) = 0.14948E-02 rms(broyden)= 0.14939E-02
rms(prec ) = 0.19569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
7.1227 3.5407 2.5853 2.0896 1.5051 1.0948 1.0948 1.1369 1.1369 0.9247
0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.45692824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05193238
PAW double counting = 5872.50160491 -5811.04003645
entropy T*S EENTRO = 0.01712138
eigenvalues EBANDS = -565.56071724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66372737 eV
energy without entropy = -90.68084875 energy(sigma->0) = -90.66943450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1958037E-03 (-0.2789869E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0613440 magnetization
Broyden mixing:
rms(total) = 0.62133E-03 rms(broyden)= 0.62092E-03
rms(prec ) = 0.82082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.4172 3.9510 2.5362 2.5362 1.6427 1.1239 1.1239 1.1641 1.1641 1.0857
1.0857 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.46773783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05279683
PAW double counting = 5872.46052801 -5810.99919782
entropy T*S EENTRO = 0.01716381
eigenvalues EBANDS = -565.55077205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66392317 eV
energy without entropy = -90.68108698 energy(sigma->0) = -90.66964444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 454
total energy-change (2. order) :-0.1251364E-03 (-0.2569139E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0612202 magnetization
Broyden mixing:
rms(total) = 0.58706E-03 rms(broyden)= 0.58676E-03
rms(prec ) = 0.75605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0249
7.5906 4.3017 2.5531 2.5531 1.7974 1.1228 1.1228 1.1647 1.1647 1.0550
1.0550 0.8809 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.45207765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05236593
PAW double counting = 5872.62491580 -5811.16348698
entropy T*S EENTRO = 0.01716607
eigenvalues EBANDS = -565.56622736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66404831 eV
energy without entropy = -90.68121438 energy(sigma->0) = -90.66977033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2354924E-04 (-0.3545575E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0612055 magnetization
Broyden mixing:
rms(total) = 0.32664E-03 rms(broyden)= 0.32659E-03
rms(prec ) = 0.43108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.7467 4.5670 2.6497 2.6497 1.9094 1.2633 1.2633 1.1273 1.1273 1.1563
1.1563 1.1896 0.9303 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.44672041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05230961
PAW double counting = 5872.77101511 -5811.30962645
entropy T*S EENTRO = 0.01715061
eigenvalues EBANDS = -565.57149620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66407186 eV
energy without entropy = -90.68122247 energy(sigma->0) = -90.66978873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1907049E-04 (-0.8138530E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0611936 magnetization
Broyden mixing:
rms(total) = 0.29509E-03 rms(broyden)= 0.29464E-03
rms(prec ) = 0.38399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0307
7.8392 4.7929 2.8286 2.6041 1.8606 1.8606 1.2349 1.2349 1.1370 1.1370
1.1272 1.1272 0.9428 0.9428 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.44848944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05246375
PAW double counting = 5872.75818486 -5811.29684061
entropy T*S EENTRO = 0.01714021
eigenvalues EBANDS = -565.56984559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66409093 eV
energy without entropy = -90.68123114 energy(sigma->0) = -90.66980433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.7230089E-05 (-0.1903859E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0611936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.18814469
-Hartree energ DENC = -3115.45316497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05260178
PAW double counting = 5872.82712588 -5811.36579635
entropy T*S EENTRO = 0.01715396
eigenvalues EBANDS = -565.56531434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66409816 eV
energy without entropy = -90.68125212 energy(sigma->0) = -90.66981615
--------------------------------------------------------------------------------------------------------
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 -79.7294 2 -79.5817 3 -79.6535 4 -79.6199 5 -93.1324
6 -93.0719 7 -93.1562 8 -93.2223 9 -39.6534 10 -39.5535
11 -39.7347 12 -39.7433 13 -39.7293 14 -39.6323 15 -40.7439
16 -39.7470 17 -39.5073 18 -40.9133
E-fermi : -5.6672 XC(G=0): -2.5629 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3029 2.00000
2 -23.7735 2.00000
3 -23.7194 2.00000
4 -23.1644 2.00000
5 -14.2746 2.00000
6 -13.1416 2.00000
7 -12.9102 2.00000
8 -11.1278 2.00000
9 -10.7304 2.00000
10 -9.7480 2.00000
11 -9.5935 2.00000
12 -9.3164 2.00000
13 -9.1872 2.00000
14 -8.8137 2.00000
15 -8.6730 2.00000
16 -8.3707 2.00000
17 -8.1530 2.00000
18 -7.5369 2.00000
19 -7.4273 2.00000
20 -7.1472 2.00000
21 -7.0675 2.00000
22 -6.4993 2.00000
23 -6.2052 2.00095
24 -6.0587 2.01829
25 -5.8235 1.97037
26 0.1397 0.00000
27 0.1909 0.00000
28 0.3994 0.00000
29 0.6430 0.00000
30 0.8534 0.00000
31 1.3529 0.00000
32 1.4451 0.00000
33 1.4810 0.00000
34 1.5920 0.00000
35 1.6143 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3032 2.00000
2 -23.7741 2.00000
3 -23.7199 2.00000
4 -23.1650 2.00000
5 -14.2748 2.00000
6 -13.1419 2.00000
7 -12.9106 2.00000
8 -11.1283 2.00000
9 -10.7304 2.00000
10 -9.7463 2.00000
11 -9.5947 2.00000
12 -9.3194 2.00000
13 -9.1876 2.00000
14 -8.8138 2.00000
15 -8.6727 2.00000
16 -8.3709 2.00000
17 -8.1534 2.00000
18 -7.5378 2.00000
19 -7.4288 2.00000
20 -7.1476 2.00000
21 -7.0690 2.00000
22 -6.5004 2.00000
23 -6.2052 2.00095
24 -6.0589 2.01824
25 -5.8272 1.98015
26 0.1730 0.00000
27 0.3410 0.00000
28 0.3894 0.00000
29 0.6886 0.00000
30 0.7987 0.00000
31 1.0967 0.00000
32 1.4055 0.00000
33 1.5131 0.00000
34 1.5969 0.00000
35 1.7281 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3034 2.00000
2 -23.7740 2.00000
3 -23.7199 2.00000
4 -23.1649 2.00000
5 -14.2733 2.00000
6 -13.1435 2.00000
7 -12.9146 2.00000
8 -11.1178 2.00000
9 -10.7142 2.00000
10 -9.8032 2.00000
11 -9.5910 2.00000
12 -9.3158 2.00000
13 -9.1971 2.00000
14 -8.7963 2.00000
15 -8.6664 2.00000
16 -8.3192 2.00000
17 -8.1847 2.00000
18 -7.5364 2.00000
19 -7.4260 2.00000
20 -7.1369 2.00000
21 -7.0688 2.00000
22 -6.5251 2.00000
23 -6.2068 2.00091
24 -6.0585 2.01836
25 -5.8272 1.98008
26 0.2358 0.00000
27 0.3142 0.00000
28 0.4325 0.00000
29 0.5353 0.00000
30 0.9466 0.00000
31 1.1551 0.00000
32 1.2965 0.00000
33 1.5876 0.00000
34 1.6415 0.00000
35 1.7185 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3032 2.00000
2 -23.7742 2.00000
3 -23.7198 2.00000
4 -23.1649 2.00000
5 -14.2748 2.00000
6 -13.1419 2.00000
7 -12.9105 2.00000
8 -11.1282 2.00000
9 -10.7308 2.00000
10 -9.7481 2.00000
11 -9.5943 2.00000
12 -9.3169 2.00000
13 -9.1877 2.00000
14 -8.8136 2.00000
15 -8.6734 2.00000
16 -8.3712 2.00000
17 -8.1537 2.00000
18 -7.5377 2.00000
19 -7.4279 2.00000
20 -7.1479 2.00000
21 -7.0674 2.00000
22 -6.5005 2.00000
23 -6.2068 2.00091
24 -6.0590 2.01822
25 -5.8250 1.97444
26 0.1613 0.00000
27 0.2884 0.00000
28 0.5408 0.00000
29 0.6070 0.00000
30 0.7909 0.00000
31 0.8851 0.00000
32 1.3755 0.00000
33 1.5062 0.00000
34 1.7121 0.00000
35 1.8170 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7741 2.00000
3 -23.7198 2.00000
4 -23.1649 2.00000
5 -14.2733 2.00000
6 -13.1434 2.00000
7 -12.9147 2.00000
8 -11.1178 2.00000
9 -10.7137 2.00000
10 -9.8010 2.00000
11 -9.5918 2.00000
12 -9.3184 2.00000
13 -9.1970 2.00000
14 -8.7958 2.00000
15 -8.6658 2.00000
16 -8.3187 2.00000
17 -8.1846 2.00000
18 -7.5364 2.00000
19 -7.4267 2.00000
20 -7.1366 2.00000
21 -7.0698 2.00000
22 -6.5250 2.00000
23 -6.2060 2.00093
24 -6.0582 2.01845
25 -5.8302 1.98766
26 0.2606 0.00000
27 0.4431 0.00000
28 0.5076 0.00000
29 0.5909 0.00000
30 0.9122 0.00000
31 1.0106 0.00000
32 1.3430 0.00000
33 1.4111 0.00000
34 1.5614 0.00000
35 1.6666 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7741 2.00000
3 -23.7199 2.00000
4 -23.1648 2.00000
5 -14.2732 2.00000
6 -13.1435 2.00000
7 -12.9146 2.00000
8 -11.1177 2.00000
9 -10.7142 2.00000
10 -9.8030 2.00000
11 -9.5912 2.00000
12 -9.3158 2.00000
13 -9.1972 2.00000
14 -8.7957 2.00000
15 -8.6665 2.00000
16 -8.3191 2.00000
17 -8.1849 2.00000
18 -7.5362 2.00000
19 -7.4262 2.00000
20 -7.1367 2.00000
21 -7.0682 2.00000
22 -6.5254 2.00000
23 -6.2076 2.00090
24 -6.0577 2.01857
25 -5.8281 1.98234
26 0.2349 0.00000
27 0.3934 0.00000
28 0.4608 0.00000
29 0.6395 0.00000
30 0.9271 0.00000
31 1.0857 0.00000
32 1.2078 0.00000
33 1.4058 0.00000
34 1.5521 0.00000
35 1.7226 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7740 2.00000
3 -23.7199 2.00000
4 -23.1649 2.00000
5 -14.2749 2.00000
6 -13.1419 2.00000
7 -12.9106 2.00000
8 -11.1281 2.00000
9 -10.7303 2.00000
10 -9.7461 2.00000
11 -9.5950 2.00000
12 -9.3196 2.00000
13 -9.1878 2.00000
14 -8.8132 2.00000
15 -8.6725 2.00000
16 -8.3710 2.00000
17 -8.1536 2.00000
18 -7.5375 2.00000
19 -7.4289 2.00000
20 -7.1475 2.00000
21 -7.0685 2.00000
22 -6.5003 2.00000
23 -6.2059 2.00094
24 -6.0583 2.01840
25 -5.8279 1.98197
26 0.1555 0.00000
27 0.3470 0.00000
28 0.5172 0.00000
29 0.8196 0.00000
30 0.8725 0.00000
31 0.9714 0.00000
32 1.2009 0.00000
33 1.4046 0.00000
34 1.5516 0.00000
35 1.6855 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3029 2.00000
2 -23.7737 2.00000
3 -23.7195 2.00000
4 -23.1646 2.00000
5 -14.2731 2.00000
6 -13.1432 2.00000
7 -12.9146 2.00000
8 -11.1174 2.00000
9 -10.7133 2.00000
10 -9.8007 2.00000
11 -9.5917 2.00000
12 -9.3182 2.00000
13 -9.1968 2.00000
14 -8.7948 2.00000
15 -8.6654 2.00000
16 -8.3185 2.00000
17 -8.1844 2.00000
18 -7.5357 2.00000
19 -7.4262 2.00000
20 -7.1358 2.00000
21 -7.0688 2.00000
22 -6.5243 2.00000
23 -6.2062 2.00093
24 -6.0569 2.01880
25 -5.8305 1.98824
26 0.2319 0.00000
27 0.4376 0.00000
28 0.5698 0.00000
29 0.7015 0.00000
30 1.0245 0.00000
31 1.1318 0.00000
32 1.2194 0.00000
33 1.3344 0.00000
34 1.4337 0.00000
35 1.6863 0.00000
--------------------------------------------------------------------------------------------------------
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
13.687 -16.771 -0.034 -0.027 -0.000 0.043 0.033 0.000
-16.771 20.579 0.043 0.034 0.000 -0.055 -0.043 -0.000
-0.034 0.043 -10.254 0.011 -0.044 12.667 -0.014 0.058
-0.027 0.034 0.011 -10.255 0.058 -0.014 12.668 -0.077
-0.000 0.000 -0.044 0.058 -10.359 0.058 -0.077 12.807
0.043 -0.055 12.667 -0.014 0.058 -15.567 0.019 -0.079
0.033 -0.043 -0.014 12.668 -0.077 0.019 -15.569 0.104
0.000 -0.000 0.058 -0.077 12.807 -0.079 0.104 -15.756
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.125 0.088 -0.003 0.050 0.036 -0.001
0.580 0.141 0.110 0.086 -0.001 0.023 0.017 -0.001
0.125 0.110 2.274 -0.030 0.092 0.279 -0.016 0.060
0.088 0.086 -0.030 2.283 -0.108 -0.016 0.283 -0.078
-0.003 -0.001 0.092 -0.108 2.484 0.060 -0.078 0.423
0.050 0.023 0.279 -0.016 0.060 0.039 -0.005 0.017
0.036 0.017 -0.016 0.283 -0.078 -0.005 0.040 -0.022
-0.001 -0.001 0.060 -0.078 0.423 0.017 -0.022 0.080
------------------------ 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 321.24795 1253.14488 -427.20685 -78.86124 -87.04231 -667.80229
Hartree 978.61956 1695.87493 440.95672 -55.65278 -63.15373 -439.20358
E(xc) -204.48775 -203.99884 -205.16511 -0.04557 -0.00156 -0.54429
Local -1872.32313 -3508.37265 -607.73382 134.14913 148.95680 1087.69040
n-local 14.75145 13.61620 15.70506 0.55647 -0.47716 -0.34812
augment 7.33513 7.13115 8.01788 -0.02453 0.06228 0.72320
Kinetic 742.05847 737.11074 764.58609 -2.51632 1.84760 21.04682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2652645 2.0394672 -3.3069812 -2.3948377 0.1919248 1.5621384
in kB -8.4358875 3.2675881 -5.2983703 -3.8369546 0.3074976 2.5028227
external PRESSURE = -3.4888899 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
-----------------------------------------------------------------------------------------------
-.390E+02 0.190E+03 0.759E+02 0.389E+02 -.204E+03 -.867E+02 0.115E+00 0.136E+02 0.110E+02 0.621E-04 -.551E-03 -.297E-03
-.172E+03 -.610E+02 0.862E+02 0.183E+03 0.651E+02 -.898E+02 -.108E+02 -.464E+01 0.353E+01 -.511E-04 0.851E-04 -.153E-03
0.942E+02 0.718E+02 -.192E+03 -.951E+02 -.790E+02 0.211E+03 0.114E+01 0.688E+01 -.191E+02 -.831E-04 0.228E-03 -.213E-03
0.145E+03 -.117E+03 0.796E+02 -.161E+03 0.120E+03 -.967E+02 0.167E+02 -.261E+01 0.167E+02 -.369E-03 0.278E-03 -.359E-03
0.102E+03 0.153E+03 -.127E+02 -.105E+03 -.155E+03 0.122E+02 0.260E+01 0.239E+01 0.526E+00 0.157E-03 -.197E-03 -.205E-03
-.175E+03 0.855E+02 0.431E+02 0.178E+03 -.852E+02 -.435E+02 -.278E+01 -.156E-01 0.318E+00 -.838E-04 -.249E-03 -.366E-04
0.103E+03 -.948E+02 -.140E+03 -.103E+03 0.963E+02 0.143E+03 -.882E+00 -.147E+01 -.281E+01 0.837E-04 0.395E-03 -.380E-03
-.469E+02 -.162E+03 0.675E+02 0.524E+02 0.163E+03 -.706E+02 -.574E+01 -.679E+00 0.342E+01 -.514E-03 0.902E-04 0.107E-03
0.806E+01 0.414E+02 -.302E+02 -.794E+01 -.438E+02 0.321E+02 -.730E-02 0.244E+01 -.201E+01 0.608E-05 -.102E-03 0.112E-04
0.430E+02 0.196E+02 0.300E+02 -.453E+02 -.199E+02 -.321E+02 0.230E+01 0.182E+00 0.216E+01 -.526E-05 -.203E-04 -.399E-04
-.299E+02 0.190E+02 0.441E+02 0.311E+02 -.201E+02 -.471E+02 -.115E+01 0.764E+00 0.295E+01 0.257E-04 -.520E-04 -.614E-04
-.444E+02 0.126E+02 -.291E+02 0.467E+02 -.131E+02 0.317E+02 -.211E+01 0.236E+00 -.245E+01 0.414E-04 -.221E-04 0.332E-04
0.468E+02 -.148E+02 -.222E+02 -.494E+02 0.154E+02 0.226E+02 0.291E+01 -.417E+00 -.865E+00 -.295E-04 0.393E-04 0.348E-04
-.143E+02 -.278E+02 -.472E+02 0.163E+02 0.293E+02 0.496E+02 -.190E+01 -.157E+01 -.202E+01 0.127E-04 0.817E-04 0.294E-04
-.126E+02 -.371E+02 0.349E-01 0.165E+02 0.403E+02 -.321E-01 -.411E+01 -.276E+01 0.265E-01 0.427E-05 0.178E-04 0.112E-04
-.145E+01 -.266E+02 0.496E+02 0.883E+00 0.278E+02 -.526E+02 0.174E+00 -.105E+01 0.306E+01 -.130E-04 0.594E-04 -.504E-04
-.358E+02 -.371E+02 -.157E+02 0.372E+02 0.387E+02 0.172E+02 -.205E+01 -.167E+01 -.140E+01 -.437E-04 0.632E-04 0.878E-05
0.298E+02 -.262E+02 0.642E+00 -.340E+02 0.242E+02 -.529E+00 0.433E+01 0.259E+01 -.184E+00 -.218E-04 -.650E-04 0.211E-04
-----------------------------------------------------------------------------------------------
0.121E+01 -.123E+02 -.129E+02 -.355E-13 -.128E-12 0.158E-13 -.123E+01 0.122E+02 0.129E+02 -.821E-03 0.791E-04 -.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72283 2.32552 4.83130 0.036719 -0.318090 0.141712
5.71829 4.74978 4.39689 0.333163 -0.577073 -0.094513
3.06092 3.53758 6.64336 0.168108 -0.289241 0.015739
3.32070 5.70882 5.10956 0.666120 0.021020 -0.391811
3.32612 2.21985 5.68393 -0.298183 0.057884 0.099840
6.08771 3.16923 4.50943 -0.214831 0.291790 -0.086615
2.83532 5.15784 6.59395 0.003003 0.078845 0.074601
4.84835 6.10694 4.46062 -0.246226 0.142245 0.387967
3.34290 1.05811 6.62041 0.107194 0.027610 -0.162656
2.23516 2.12812 4.67220 -0.005314 -0.064710 0.066858
6.61586 2.79116 3.18354 0.108439 -0.300205 -0.058684
7.05264 3.03816 5.61917 0.190918 -0.198594 0.108785
1.39237 5.38897 6.97688 0.323683 0.124745 -0.463829
3.71966 5.87112 7.54494 0.071576 -0.096583 0.306478
3.95967 8.14113 5.08217 -0.283502 0.446216 0.029948
4.72285 6.60024 3.07060 -0.394999 0.120506 0.007728
5.82407 6.99546 5.21171 -0.717328 -0.056107 0.089096
3.31546 7.73715 5.09994 0.151459 0.589742 -0.070643
-----------------------------------------------------------------------------------
total drift: -0.011249 -0.036754 -0.010674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6640981591 eV
energy without entropy= -90.6812521208 energy(sigma->0) = -90.66981615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.220
2 1.233 3.003 0.005 4.241
3 1.237 2.973 0.005 4.215
4 1.241 2.943 0.006 4.189
5 0.671 0.951 0.304 1.926
6 0.674 0.969 0.319 1.963
7 0.673 0.956 0.303 1.931
8 0.671 0.934 0.297 1.902
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.149 0.001 0.000 0.149
14 0.154 0.001 0.000 0.154
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.027
User time (sec): 158.167
System time (sec): 0.860
Elapsed time (sec): 159.192
Maximum memory used (kb): 886532.
Average memory used (kb): N/A
Minor page faults: 177830
Major page faults: 0
Voluntary context switches: 4592