./iterations/neb0_image08_iter232_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 07:19:32
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 0.473 0.225 0.493- 6 1.64 5 1.64
2 0.593 0.457 0.419- 8 1.64 6 1.64
3 0.313 0.349 0.676- 5 1.65 7 1.65
4 0.374 0.571 0.533- 7 1.64 8 1.65
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.452- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.447- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.332 0.097 0.662- 5 1.48
10 0.220 0.215 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.710 0.283 0.565- 6 1.49
13 0.158 0.553 0.659- 7 1.49
14 0.366 0.568 0.790- 7 1.49
15 0.311 0.912 0.475- 18 0.76
16 0.472 0.653 0.317- 8 1.48
17 0.599 0.686 0.527- 8 1.48
18 0.270 0.848 0.466- 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)
0.472532010 0.224988550 0.493312030
0.592617840 0.456671270 0.419442630
0.313247850 0.349284080 0.675697520
0.373568690 0.570557190 0.532779350
0.331058510 0.218730710 0.576805760
0.613865200 0.296981910 0.451843240
0.300719910 0.513423200 0.667961080
0.511801850 0.596341380 0.447323580
0.331660440 0.097030570 0.661685990
0.219854160 0.214784860 0.477876810
0.663155580 0.230520970 0.328628710
0.710355750 0.282730370 0.564646360
0.157729160 0.553223510 0.658734440
0.366365240 0.568281470 0.789883090
0.310828990 0.911570770 0.474611890
0.471737080 0.652890700 0.317087500
0.598734900 0.686480030 0.526662260
0.270253090 0.848026330 0.466075480
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)
0.47253201 0.22498855 0.49331203
0.59261784 0.45667127 0.41944263
0.31324785 0.34928408 0.67569752
0.37356869 0.57055719 0.53277935
0.33105851 0.21873071 0.57680576
0.61386520 0.29698191 0.45184324
0.30071991 0.51342320 0.66796108
0.51180185 0.59634138 0.44732358
0.33166044 0.09703057 0.66168599
0.21985416 0.21478486 0.47787681
0.66315558 0.23052097 0.32862871
0.71035575 0.28273037 0.56464636
0.15772916 0.55322351 0.65873444
0.36636524 0.56828147 0.78988309
0.31082899 0.91157077 0.47461189
0.47173708 0.65289070 0.31708750
0.59873490 0.68648003 0.52666226
0.27025309 0.84802633 0.46607548
position of ions in cartesian coordinates (Angst):
4.72532010 2.24988550 4.93312030
5.92617840 4.56671270 4.19442630
3.13247850 3.49284080 6.75697520
3.73568690 5.70557190 5.32779350
3.31058510 2.18730710 5.76805760
6.13865200 2.96981910 4.51843240
3.00719910 5.13423200 6.67961080
5.11801850 5.96341380 4.47323580
3.31660440 0.97030570 6.61685990
2.19854160 2.14784860 4.77876810
6.63155580 2.30520970 3.28628710
7.10355750 2.82730370 5.64646360
1.57729160 5.53223510 6.58734440
3.66365240 5.68281470 7.89883090
3.10828990 9.11570770 4.74611890
4.71737080 6.52890700 3.17087500
5.98734900 6.86480030 5.26662260
2.70253090 8.48026330 4.66075480
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
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 : 624
total energy-change (2. order) : 0.3740926E+03 (-0.1428283E+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 = 1071.58817765
-Hartree energ DENC = -2862.59961089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08069165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00587081
eigenvalues EBANDS = -267.70735112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.09259610 eV
energy without entropy = 374.08672529 energy(sigma->0) = 374.09063916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3713158E+03 (-0.3596216E+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 = 1071.58817765
-Hartree energ DENC = -2862.59961089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08069165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00658323
eigenvalues EBANDS = -639.02389537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.77676427 eV
energy without entropy = 2.77018104 energy(sigma->0) = 2.77456986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9945079E+02 (-0.9914513E+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 = 1071.58817765
-Hartree energ DENC = -2862.59961089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08069165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01451242
eigenvalues EBANDS = -738.48261062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67402179 eV
energy without entropy = -96.68853421 energy(sigma->0) = -96.67885926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4576540E+01 (-0.4564846E+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 = 1071.58817765
-Hartree energ DENC = -2862.59961089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08069165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01811532
eigenvalues EBANDS = -743.06275375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25056202 eV
energy without entropy = -101.26867734 energy(sigma->0) = -101.25660046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9028389E-01 (-0.9023561E-01)
number of electron 49.9999940 magnetization
augmentation part 2.7023966 magnetization
Broyden mixing:
rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -2862.59961089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08069165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778863
eigenvalues EBANDS = -743.15271095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34084592 eV
energy without entropy = -101.35863455 energy(sigma->0) = -101.34677546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8685716E+01 (-0.3092795E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1340483 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -2964.59812518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92738987
PAW double counting = 3162.15375258 -3100.55162564
entropy T*S EENTRO = 0.02039035
eigenvalues EBANDS = -637.83024036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65512953 eV
energy without entropy = -92.67551988 energy(sigma->0) = -92.66192631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8669444E+00 (-0.1726856E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0480183 magnetization
Broyden mixing:
rms(total) = 0.47998E+00 rms(broyden)= 0.47992E+00
rms(prec ) = 0.58317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1167 1.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -2991.13123274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12028375
PAW double counting = 4884.74136195 -4823.26876585
entropy T*S EENTRO = 0.01722624
eigenvalues EBANDS = -612.49038732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78818513 eV
energy without entropy = -91.80541137 energy(sigma->0) = -91.79392721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755687E+00 (-0.5497812E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0671682 magnetization
Broyden mixing:
rms(total) = 0.16038E+00 rms(broyden)= 0.16036E+00
rms(prec ) = 0.21871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1902 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3006.70084446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42897061
PAW double counting = 5665.75970339 -5604.30013282
entropy T*S EENTRO = 0.01503030
eigenvalues EBANDS = -597.83867230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41261643 eV
energy without entropy = -91.42764673 energy(sigma->0) = -91.41762653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7924357E-01 (-0.1293345E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0691367 magnetization
Broyden mixing:
rms(total) = 0.41830E-01 rms(broyden)= 0.41810E-01
rms(prec ) = 0.84055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
2.4440 1.0977 1.0977 1.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3022.24376212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42442351
PAW double counting = 5963.52092981 -5902.11522326
entropy T*S EENTRO = 0.01493257
eigenvalues EBANDS = -583.15800223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33337286 eV
energy without entropy = -91.34830544 energy(sigma->0) = -91.33835039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7886719E-02 (-0.4413872E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0586967 magnetization
Broyden mixing:
rms(total) = 0.29899E-01 rms(broyden)= 0.29888E-01
rms(prec ) = 0.52196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.4932 2.4932 0.9514 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3032.10696539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81589303
PAW double counting = 5978.74000596 -5917.34883164
entropy T*S EENTRO = 0.01541070
eigenvalues EBANDS = -573.66432766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32548614 eV
energy without entropy = -91.34089685 energy(sigma->0) = -91.33062305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4870508E-02 (-0.1293330E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0660536 magnetization
Broyden mixing:
rms(total) = 0.14309E-01 rms(broyden)= 0.14300E-01
rms(prec ) = 0.29217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
2.8709 2.0058 2.0058 0.9412 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3033.22316611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71692180
PAW double counting = 5896.29600823 -5834.85740050
entropy T*S EENTRO = 0.01537063
eigenvalues EBANDS = -572.50141955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33035665 eV
energy without entropy = -91.34572728 energy(sigma->0) = -91.33548020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3045959E-02 (-0.2800603E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0664586 magnetization
Broyden mixing:
rms(total) = 0.11287E-01 rms(broyden)= 0.11286E-01
rms(prec ) = 0.18927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
3.7984 2.5407 2.1473 1.1672 1.1672 0.9387 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3036.25526471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81893059
PAW double counting = 5916.17535124 -5854.73410868
entropy T*S EENTRO = 0.01536468
eigenvalues EBANDS = -569.57700457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33340261 eV
energy without entropy = -91.34876729 energy(sigma->0) = -91.33852417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3778832E-02 (-0.2540450E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0625519 magnetization
Broyden mixing:
rms(total) = 0.55457E-02 rms(broyden)= 0.55399E-02
rms(prec ) = 0.92388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
4.5022 2.5623 2.1582 1.5828 1.1496 1.1496 0.9807 0.9807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.10310626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84883834
PAW double counting = 5922.34169647 -5860.90534439
entropy T*S EENTRO = 0.01545806
eigenvalues EBANDS = -567.75805251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33718144 eV
energy without entropy = -91.35263951 energy(sigma->0) = -91.34233413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3123899E-02 (-0.7593162E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0641242 magnetization
Broyden mixing:
rms(total) = 0.24629E-02 rms(broyden)= 0.24606E-02
rms(prec ) = 0.45413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
5.7942 2.7331 2.3280 1.7531 1.1070 1.1070 0.9359 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.26805996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83234314
PAW double counting = 5919.65144791 -5858.21179066
entropy T*S EENTRO = 0.01546404
eigenvalues EBANDS = -567.58303866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34030534 eV
energy without entropy = -91.35576938 energy(sigma->0) = -91.34546002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1328337E-02 (-0.1377066E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0637775 magnetization
Broyden mixing:
rms(total) = 0.17867E-02 rms(broyden)= 0.17864E-02
rms(prec ) = 0.30474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
6.1095 2.7575 2.1175 2.1175 0.9518 0.9518 1.1717 1.1717 1.1828 1.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.48719458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83875031
PAW double counting = 5922.03202698 -5860.59464354
entropy T*S EENTRO = 0.01546361
eigenvalues EBANDS = -567.36936530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34163368 eV
energy without entropy = -91.35709729 energy(sigma->0) = -91.34678822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1131661E-02 (-0.1664069E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0641029 magnetization
Broyden mixing:
rms(total) = 0.12048E-02 rms(broyden)= 0.12036E-02
rms(prec ) = 0.18294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0353
6.8873 3.2870 2.5788 2.0299 1.2708 1.1685 1.1685 0.9272 0.9272 1.0716
1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.39598082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83059449
PAW double counting = 5917.82528696 -5856.38625870
entropy T*S EENTRO = 0.01543727
eigenvalues EBANDS = -567.45517339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34276534 eV
energy without entropy = -91.35820261 energy(sigma->0) = -91.34791110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2567303E-03 (-0.1870653E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0640868 magnetization
Broyden mixing:
rms(total) = 0.10743E-02 rms(broyden)= 0.10743E-02
rms(prec ) = 0.14464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0729
7.2206 3.6153 2.6058 2.1248 1.8259 1.1760 1.1760 1.1456 1.1456 0.9228
0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.42220817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83173950
PAW double counting = 5919.10200893 -5857.66340869
entropy T*S EENTRO = 0.01544337
eigenvalues EBANDS = -567.42992585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34302207 eV
energy without entropy = -91.35846544 energy(sigma->0) = -91.34816986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2002493E-03 (-0.4514303E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0639845 magnetization
Broyden mixing:
rms(total) = 0.66927E-03 rms(broyden)= 0.66846E-03
rms(prec ) = 0.87038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0925
7.4498 4.2750 2.5602 2.5602 1.8005 1.1083 1.1083 1.1506 1.1506 1.1532
0.9492 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.39501247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83085666
PAW double counting = 5918.52468901 -5857.08595858
entropy T*S EENTRO = 0.01545553
eigenvalues EBANDS = -567.45658132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34322232 eV
energy without entropy = -91.35867785 energy(sigma->0) = -91.34837416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6067663E-04 (-0.6567232E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0639265 magnetization
Broyden mixing:
rms(total) = 0.25189E-03 rms(broyden)= 0.25180E-03
rms(prec ) = 0.35220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0951
7.7129 4.4729 2.6141 2.6141 1.8654 1.6505 1.1196 1.1196 1.1498 1.1498
0.9786 0.9786 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.38638299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83050624
PAW double counting = 5918.63620751 -5857.19756599
entropy T*S EENTRO = 0.01544964
eigenvalues EBANDS = -567.46482626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34328300 eV
energy without entropy = -91.35873263 energy(sigma->0) = -91.34843288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3128305E-04 (-0.7361304E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0638606 magnetization
Broyden mixing:
rms(total) = 0.23308E-03 rms(broyden)= 0.23284E-03
rms(prec ) = 0.29953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1083
7.9705 4.8130 2.9226 2.5466 2.0766 1.9208 1.0768 1.0768 1.1424 1.1424
1.0803 1.0803 0.9336 0.9336 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.40086447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83138051
PAW double counting = 5919.23210469 -5857.79366443
entropy T*S EENTRO = 0.01544837
eigenvalues EBANDS = -567.45104780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34331428 eV
energy without entropy = -91.35876265 energy(sigma->0) = -91.34846374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1027072E-04 (-0.1549888E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0638601 magnetization
Broyden mixing:
rms(total) = 0.19457E-03 rms(broyden)= 0.19455E-03
rms(prec ) = 0.24429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0819
7.9778 5.0081 3.0321 2.5893 2.2305 1.8782 1.0904 1.0904 1.1685 1.1685
1.1841 1.1841 0.9401 0.9401 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.39873378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83132143
PAW double counting = 5919.20678598 -5857.76837364
entropy T*S EENTRO = 0.01544860
eigenvalues EBANDS = -567.45310198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34332455 eV
energy without entropy = -91.35877315 energy(sigma->0) = -91.34847408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1878770E-05 (-0.7073948E-07)
number of electron 49.9999951 magnetization
augmentation part 2.0638601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.58817765
-Hartree energ DENC = -3038.39525509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83111314
PAW double counting = 5919.05178901 -5857.61332514
entropy T*S EENTRO = 0.01544956
eigenvalues EBANDS = -567.45642675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34332643 eV
energy without entropy = -91.35877599 energy(sigma->0) = -91.34847628
--------------------------------------------------------------------------------------------------------
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 -79.7238 2 -79.7452 3 -79.7199 4 -79.7553 5 -93.1555
6 -93.1596 7 -93.1551 8 -93.1469 9 -39.7013 10 -39.6472
11 -39.6724 12 -39.6398 13 -39.6763 14 -39.6931 15 -40.4010
16 -39.7389 17 -39.7011 18 -40.3975
E-fermi : -5.7102 XC(G=0): -2.6011 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3390 2.00000
2 -23.8226 2.00000
3 -23.8010 2.00000
4 -23.2682 2.00000
5 -14.3262 2.00000
6 -13.1524 2.00000
7 -13.0429 2.00000
8 -11.1205 2.00000
9 -10.2639 2.00000
10 -9.6100 2.00000
11 -9.3430 2.00000
12 -9.1994 2.00000
13 -9.1455 2.00000
14 -9.0748 2.00000
15 -8.7723 2.00000
16 -8.6360 2.00000
17 -8.1658 2.00000
18 -7.6395 2.00000
19 -7.5647 2.00000
20 -7.2602 2.00000
21 -7.0600 2.00000
22 -6.8974 2.00000
23 -6.1820 2.00425
24 -6.1539 2.00742
25 -5.8720 1.98457
26 0.1640 0.00000
27 0.4013 0.00000
28 0.5366 0.00000
29 0.5498 0.00000
30 0.7407 0.00000
31 1.3073 0.00000
32 1.3835 0.00000
33 1.5113 0.00000
34 1.5953 0.00000
35 1.6942 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8232 2.00000
3 -23.8014 2.00000
4 -23.2687 2.00000
5 -14.3264 2.00000
6 -13.1528 2.00000
7 -13.0431 2.00000
8 -11.1210 2.00000
9 -10.2622 2.00000
10 -9.6120 2.00000
11 -9.3427 2.00000
12 -9.2010 2.00000
13 -9.1461 2.00000
14 -9.0751 2.00000
15 -8.7725 2.00000
16 -8.6362 2.00000
17 -8.1667 2.00000
18 -7.6410 2.00000
19 -7.5650 2.00000
20 -7.2607 2.00000
21 -7.0605 2.00000
22 -6.8984 2.00000
23 -6.1837 2.00410
24 -6.1518 2.00772
25 -5.8777 1.99796
26 0.2907 0.00000
27 0.3601 0.00000
28 0.4994 0.00000
29 0.7210 0.00000
30 0.7333 0.00000
31 0.9986 0.00000
32 1.3654 0.00000
33 1.5856 0.00000
34 1.6582 0.00000
35 1.6946 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8231 2.00000
3 -23.8013 2.00000
4 -23.2687 2.00000
5 -14.3259 2.00000
6 -13.1540 2.00000
7 -13.0435 2.00000
8 -11.1203 2.00000
9 -10.2301 2.00000
10 -9.5988 2.00000
11 -9.4556 2.00000
12 -9.2718 2.00000
13 -9.1870 2.00000
14 -8.8927 2.00000
15 -8.7469 2.00000
16 -8.6321 2.00000
17 -8.1920 2.00000
18 -7.6396 2.00000
19 -7.5640 2.00000
20 -7.2603 2.00000
21 -7.0608 2.00000
22 -6.9108 2.00000
23 -6.1874 2.00380
24 -6.1544 2.00735
25 -5.8683 1.97498
26 0.2567 0.00000
27 0.3909 0.00000
28 0.4995 0.00000
29 0.6590 0.00000
30 0.9318 0.00000
31 1.0326 0.00000
32 1.3217 0.00000
33 1.5108 0.00000
34 1.6678 0.00000
35 1.7251 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8231 2.00000
3 -23.8013 2.00000
4 -23.2689 2.00000
5 -14.3263 2.00000
6 -13.1527 2.00000
7 -13.0431 2.00000
8 -11.1211 2.00000
9 -10.2638 2.00000
10 -9.6107 2.00000
11 -9.3434 2.00000
12 -9.2002 2.00000
13 -9.1459 2.00000
14 -9.0756 2.00000
15 -8.7727 2.00000
16 -8.6355 2.00000
17 -8.1669 2.00000
18 -7.6405 2.00000
19 -7.5654 2.00000
20 -7.2614 2.00000
21 -7.0589 2.00000
22 -6.8984 2.00000
23 -6.1840 2.00408
24 -6.1541 2.00739
25 -5.8744 1.99026
26 0.2523 0.00000
27 0.4555 0.00000
28 0.5341 0.00000
29 0.6675 0.00000
30 0.7620 0.00000
31 0.8089 0.00000
32 1.3573 0.00000
33 1.4445 0.00000
34 1.6755 0.00000
35 1.7452 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8231 2.00000
3 -23.8014 2.00000
4 -23.2686 2.00000
5 -14.3259 2.00000
6 -13.1540 2.00000
7 -13.0434 2.00000
8 -11.1203 2.00000
9 -10.2281 2.00000
10 -9.6002 2.00000
11 -9.4551 2.00000
12 -9.2721 2.00000
13 -9.1880 2.00000
14 -8.8924 2.00000
15 -8.7468 2.00000
16 -8.6319 2.00000
17 -8.1924 2.00000
18 -7.6401 2.00000
19 -7.5637 2.00000
20 -7.2597 2.00000
21 -7.0608 2.00000
22 -6.9105 2.00000
23 -6.1887 2.00370
24 -6.1514 2.00778
25 -5.8733 1.98769
26 0.3187 0.00000
27 0.4667 0.00000
28 0.5503 0.00000
29 0.6471 0.00000
30 0.9304 0.00000
31 1.0756 0.00000
32 1.3084 0.00000
33 1.4246 0.00000
34 1.4834 0.00000
35 1.6465 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8230 2.00000
3 -23.8013 2.00000
4 -23.2687 2.00000
5 -14.3259 2.00000
6 -13.1540 2.00000
7 -13.0435 2.00000
8 -11.1202 2.00000
9 -10.2298 2.00000
10 -9.5990 2.00000
11 -9.4555 2.00000
12 -9.2718 2.00000
13 -9.1875 2.00000
14 -8.8929 2.00000
15 -8.7469 2.00000
16 -8.6312 2.00000
17 -8.1925 2.00000
18 -7.6398 2.00000
19 -7.5639 2.00000
20 -7.2604 2.00000
21 -7.0593 2.00000
22 -6.9105 2.00000
23 -6.1885 2.00372
24 -6.1538 2.00743
25 -5.8701 1.97962
26 0.3269 0.00000
27 0.3770 0.00000
28 0.5490 0.00000
29 0.7334 0.00000
30 0.9497 0.00000
31 1.0505 0.00000
32 1.2460 0.00000
33 1.3662 0.00000
34 1.4910 0.00000
35 1.6557 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3395 2.00000
2 -23.8231 2.00000
3 -23.8014 2.00000
4 -23.2686 2.00000
5 -14.3264 2.00000
6 -13.1528 2.00000
7 -13.0431 2.00000
8 -11.1211 2.00000
9 -10.2619 2.00000
10 -9.6123 2.00000
11 -9.3426 2.00000
12 -9.2013 2.00000
13 -9.1460 2.00000
14 -9.0755 2.00000
15 -8.7725 2.00000
16 -8.6353 2.00000
17 -8.1673 2.00000
18 -7.6410 2.00000
19 -7.5651 2.00000
20 -7.2604 2.00000
21 -7.0592 2.00000
22 -6.8983 2.00000
23 -6.1850 2.00399
24 -6.1511 2.00783
25 -5.8796 2.00213
26 0.2860 0.00000
27 0.4120 0.00000
28 0.5304 0.00000
29 0.7285 0.00000
30 0.8993 0.00000
31 1.0243 0.00000
32 1.1791 0.00000
33 1.3901 0.00000
34 1.6336 0.00000
35 1.7404 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.8227 2.00000
3 -23.8010 2.00000
4 -23.2682 2.00000
5 -14.3258 2.00000
6 -13.1538 2.00000
7 -13.0432 2.00000
8 -11.1198 2.00000
9 -10.2276 2.00000
10 -9.6002 2.00000
11 -9.4547 2.00000
12 -9.2717 2.00000
13 -9.1882 2.00000
14 -8.8921 2.00000
15 -8.7466 2.00000
16 -8.6306 2.00000
17 -8.1926 2.00000
18 -7.6394 2.00000
19 -7.5631 2.00000
20 -7.2589 2.00000
21 -7.0590 2.00000
22 -6.9097 2.00000
23 -6.1892 2.00365
24 -6.1504 2.00793
25 -5.8745 1.99064
26 0.3397 0.00000
27 0.4404 0.00000
28 0.5682 0.00000
29 0.6922 0.00000
30 1.0651 0.00000
31 1.2156 0.00000
32 1.2712 0.00000
33 1.4623 0.00000
34 1.4753 0.00000
35 1.5790 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 -0.032 -0.020 -0.001 0.040 0.026 0.001
-16.771 20.580 0.041 0.026 0.001 -0.051 -0.033 -0.001
-0.032 0.041 -10.248 0.011 -0.038 12.659 -0.014 0.050
-0.020 0.026 0.011 -10.254 0.061 -0.014 12.667 -0.081
-0.001 0.001 -0.038 0.061 -10.362 0.050 -0.081 12.812
0.040 -0.051 12.659 -0.014 0.050 -15.557 0.019 -0.068
0.026 -0.033 -0.014 12.667 -0.081 0.019 -15.567 0.109
0.001 -0.001 0.050 -0.081 12.812 -0.068 0.109 -15.762
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.112 0.069 0.002 0.045 0.028 0.001
0.578 0.140 0.104 0.066 0.001 0.020 0.013 0.000
0.112 0.104 2.253 -0.027 0.075 0.270 -0.016 0.051
0.069 0.066 -0.027 2.287 -0.117 -0.016 0.283 -0.082
0.002 0.001 0.075 -0.117 2.491 0.051 -0.083 0.428
0.045 0.020 0.270 -0.016 0.051 0.036 -0.005 0.015
0.028 0.013 -0.016 0.283 -0.083 -0.005 0.041 -0.023
0.001 0.000 0.051 -0.082 0.428 0.015 -0.023 0.082
------------------------ 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 259.19694 1184.18443 -371.79522 -30.09247 -50.65156 -715.38431
Hartree 927.20653 1642.69654 468.49085 -28.81122 -36.17742 -465.02299
E(xc) -204.50026 -204.00641 -204.94101 0.09673 -0.01690 -0.60901
Local -1762.08803 -3384.64326 -689.14027 62.24720 85.88403 1157.08137
n-local 14.48433 14.12506 15.75954 -0.75690 0.13653 1.02911
augment 7.56834 7.01271 8.00219 0.01294 0.03068 0.75108
Kinetic 747.67051 730.39972 763.26340 -2.67694 0.65014 21.99032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9285845 -2.6981510 -2.8274669 0.0193332 -0.1445098 -0.1644275
in kB -4.6921117 -4.3229164 -4.5301033 0.0309752 -0.2315304 -0.2634421
external PRESSURE = -4.5150438 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.176E+03 0.632E+02 0.292E+02 -.189E+03 -.716E+02 0.129E+00 0.131E+02 0.842E+01 0.709E-05 0.423E-05 0.411E-04
-.165E+03 -.525E+02 0.126E+03 0.177E+03 0.560E+02 -.138E+03 -.117E+02 -.365E+01 0.121E+02 0.548E-04 0.675E-04 -.119E-03
0.969E+02 0.608E+02 -.192E+03 -.977E+02 -.673E+02 0.212E+03 0.851E+00 0.651E+01 -.207E+02 -.100E-03 0.553E-04 0.644E-04
0.952E+02 -.147E+03 0.343E+02 -.108E+03 0.154E+03 -.446E+02 0.128E+02 -.661E+01 0.102E+02 0.462E-04 0.158E-03 0.790E-04
0.111E+03 0.140E+03 -.103E+02 -.113E+03 -.143E+03 0.998E+01 0.273E+01 0.255E+01 0.271E+00 -.756E-04 0.717E-04 0.178E-03
-.163E+03 0.883E+02 0.373E+02 0.166E+03 -.903E+02 -.374E+02 -.305E+01 0.188E+01 0.365E-01 0.134E-04 0.167E-03 -.412E-04
0.999E+02 -.973E+02 -.133E+03 -.101E+03 0.994E+02 0.135E+03 0.133E+01 -.206E+01 -.193E+01 0.754E-05 -.123E-03 0.160E-03
-.635E+02 -.157E+03 0.704E+02 0.645E+02 0.160E+03 -.712E+02 -.113E+01 -.320E+01 0.100E+01 0.820E-04 -.690E-04 -.705E-04
0.923E+01 0.416E+02 -.292E+02 -.920E+01 -.442E+02 0.311E+02 -.762E-02 0.264E+01 -.184E+01 -.161E-04 -.231E-04 0.226E-04
0.439E+02 0.157E+02 0.290E+02 -.462E+02 -.158E+02 -.311E+02 0.236E+01 0.976E-01 0.211E+01 0.404E-05 0.253E-05 0.241E-04
-.279E+02 0.261E+02 0.404E+02 0.289E+02 -.275E+02 -.431E+02 -.106E+01 0.145E+01 0.267E+01 -.190E-05 0.961E-06 -.240E-04
-.433E+02 0.132E+02 -.292E+02 0.453E+02 -.135E+02 0.316E+02 -.204E+01 0.310E+00 -.238E+01 0.335E-05 0.191E-04 0.138E-04
0.495E+02 -.194E+02 -.101E+02 -.526E+02 0.202E+02 0.995E+01 0.307E+01 -.863E+00 0.209E+00 0.209E-04 -.691E-05 0.368E-04
-.891E+01 -.242E+02 -.484E+02 0.103E+02 0.253E+02 0.510E+02 -.139E+01 -.116E+01 -.260E+01 0.208E-05 0.103E-04 0.227E-04
-.124E+01 -.146E+02 0.408E+01 0.374E+01 0.185E+02 -.357E+01 -.264E+01 -.412E+01 -.553E+00 0.133E-04 -.363E-04 0.166E-04
0.523E+01 -.284E+02 0.467E+02 -.613E+01 0.297E+02 -.497E+02 0.901E+00 -.124E+01 0.289E+01 0.985E-05 0.799E-05 -.163E-04
-.340E+02 -.380E+02 -.169E+02 0.360E+02 0.400E+02 0.186E+02 -.187E+01 -.194E+01 -.173E+01 -.368E-04 -.488E-05 -.322E-05
0.233E+02 0.805E+01 0.894E+01 -.259E+02 -.120E+02 -.948E+01 0.265E+01 0.414E+01 0.557E+00 0.616E-04 0.317E-04 0.256E-04
-----------------------------------------------------------------------------------------------
-.203E+01 -.785E+01 -.872E+01 0.355E-14 -.160E-13 0.213E-13 0.201E+01 0.784E+01 0.871E+01 0.954E-04 0.333E-03 0.411E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72532 2.24989 4.93312 -0.117356 -0.001481 0.069284
5.92618 4.56671 4.19443 0.025350 -0.148264 0.021352
3.13248 3.49284 6.75698 0.028068 0.004688 -0.055071
3.73569 5.70557 5.32779 0.071869 -0.013315 -0.115808
3.31059 2.18731 5.76806 0.035354 -0.013220 -0.045419
6.13865 2.96982 4.51843 0.027476 -0.024327 -0.002632
3.00720 5.13423 6.67961 -0.091814 -0.008273 0.111707
5.11802 5.96341 4.47324 -0.107560 -0.030717 0.150655
3.31660 0.97031 6.61686 0.023206 0.014915 0.052894
2.19854 2.14785 4.77877 -0.002204 0.019557 -0.012160
6.63156 2.30521 3.28629 0.017247 0.024047 -0.016431
7.10356 2.82730 5.64646 -0.010111 0.029998 -0.018491
1.57729 5.53224 6.58734 -0.003150 -0.038187 0.037087
3.66365 5.68281 7.89883 -0.003992 -0.005426 -0.023319
3.10829 9.11571 4.74612 -0.135218 -0.217338 -0.035074
4.71737 6.52891 3.17087 0.000500 0.104093 -0.139212
5.98735 6.86480 5.26662 0.108112 0.094922 0.000731
2.70253 8.48026 4.66075 0.134224 0.208329 0.019909
-----------------------------------------------------------------------------------
total drift: -0.017973 -0.010548 -0.005654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3433264295 eV
energy without entropy= -91.3587759896 energy(sigma->0) = -91.34847628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.218
2 1.235 2.979 0.005 4.218
3 1.238 2.967 0.005 4.210
4 1.235 2.977 0.005 4.218
5 0.672 0.955 0.305 1.931
6 0.671 0.955 0.308 1.934
7 0.673 0.958 0.306 1.937
8 0.674 0.960 0.310 1.944
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.197
User time (sec): 157.369
System time (sec): 0.828
Elapsed time (sec): 158.538
Maximum memory used (kb): 884252.
Average memory used (kb): N/A
Minor page faults: 162671
Major page faults: 0
Voluntary context switches: 4728