iterations/neb0_image06_iter174_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 04:36:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.476 0.225 0.487- 6 1.64 5 1.65
2 0.569 0.473 0.449- 8 1.63 6 1.63
3 0.305 0.354 0.659- 5 1.65 7 1.65
4 0.330 0.576 0.507- 7 1.67 8 1.70
5 0.332 0.221 0.567- 9 1.48 10 1.50 3 1.65 1 1.65
6 0.608 0.315 0.453- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.286 0.518 0.657- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.484 0.612 0.446- 16 1.50 17 1.50 2 1.63 4 1.70
9 0.338 0.106 0.660- 5 1.48
10 0.224 0.205 0.464- 5 1.50
11 0.662 0.283 0.320- 6 1.48
12 0.708 0.295 0.561- 6 1.48
13 0.144 0.544 0.696- 7 1.49
14 0.375 0.583 0.756- 7 1.48
15 0.393 0.819 0.517- 18 0.77
16 0.470 0.657 0.304- 8 1.50
17 0.580 0.704 0.517- 8 1.50
18 0.326 0.782 0.509- 15 0.77
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475641060 0.225389690 0.486569450
0.569320800 0.473346930 0.448910530
0.304811730 0.354065050 0.659346810
0.330130310 0.575900150 0.507471650
0.332008580 0.220788800 0.566792690
0.608337050 0.315315020 0.453332640
0.285758110 0.518088740 0.657299430
0.484397560 0.611982410 0.445924980
0.338322240 0.106223490 0.660197030
0.224054410 0.205354480 0.464468030
0.661687460 0.282851280 0.319516470
0.707814660 0.294636140 0.561371350
0.143871330 0.543540980 0.695726550
0.375401390 0.582694510 0.756462680
0.392550210 0.818872260 0.517054080
0.470430260 0.657356910 0.304093060
0.579800230 0.704007910 0.517105110
0.325748550 0.782103060 0.509415520
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)
0.47564106 0.22538969 0.48656945
0.56932080 0.47334693 0.44891053
0.30481173 0.35406505 0.65934681
0.33013031 0.57590015 0.50747165
0.33200858 0.22078880 0.56679269
0.60833705 0.31531502 0.45333264
0.28575811 0.51808874 0.65729943
0.48439756 0.61198241 0.44592498
0.33832224 0.10622349 0.66019703
0.22405441 0.20535448 0.46446803
0.66168746 0.28285128 0.31951647
0.70781466 0.29463614 0.56137135
0.14387133 0.54354098 0.69572655
0.37540139 0.58269451 0.75646268
0.39255021 0.81887226 0.51705408
0.47043026 0.65735691 0.30409306
0.57980023 0.70400791 0.51710511
0.32574855 0.78210306 0.50941552
position of ions in cartesian coordinates (Angst):
4.75641060 2.25389690 4.86569450
5.69320800 4.73346930 4.48910530
3.04811730 3.54065050 6.59346810
3.30130310 5.75900150 5.07471650
3.32008580 2.20788800 5.66792690
6.08337050 3.15315020 4.53332640
2.85758110 5.18088740 6.57299430
4.84397560 6.11982410 4.45924980
3.38322240 1.06223490 6.60197030
2.24054410 2.05354480 4.64468030
6.61687460 2.82851280 3.19516470
7.07814660 2.94636140 5.61371350
1.43871330 5.43540980 6.95726550
3.75401390 5.82694510 7.56462680
3.92550210 8.18872260 5.17054080
4.70430260 6.57356910 3.04093060
5.79800230 7.04007910 5.17105110
3.25748550 7.82103060 5.09415520
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3706621E+03 (-0.1434460E+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 = 1136.11420140
-Hartree energ DENC = -2927.84506002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40017004
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01815918
eigenvalues EBANDS = -270.71387177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.66209848 eV
energy without entropy = 370.68025765 energy(sigma->0) = 370.66815153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3673571E+03 (-0.3554979E+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 = 1136.11420140
-Hartree energ DENC = -2927.84506002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40017004
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00511226
eigenvalues EBANDS = -638.09424815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30499352 eV
energy without entropy = 3.29988126 energy(sigma->0) = 3.30328943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9928508E+02 (-0.9894304E+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 = 1136.11420140
-Hartree energ DENC = -2927.84506002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40017004
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01627159
eigenvalues EBANDS = -737.39048531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98008430 eV
energy without entropy = -95.99635589 energy(sigma->0) = -95.98550816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4534974E+01 (-0.4522816E+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 = 1136.11420140
-Hartree energ DENC = -2927.84506002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40017004
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02332436
eigenvalues EBANDS = -741.93251230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51505852 eV
energy without entropy = -100.53838288 energy(sigma->0) = -100.52283330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8967359E-01 (-0.8963099E-01)
number of electron 49.9999918 magnetization
augmentation part 2.6919488 magnetization
Broyden mixing:
rms(total) = 0.22538E+01 rms(broyden)= 0.22529E+01
rms(prec ) = 0.27548E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -2927.84506002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40017004
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02299951
eigenvalues EBANDS = -742.02186104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60473211 eV
energy without entropy = -100.62773162 energy(sigma->0) = -100.61239861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8541387E+01 (-0.3059475E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1252856 magnetization
Broyden mixing:
rms(total) = 0.11785E+01 rms(broyden)= 0.11782E+01
rms(prec ) = 0.13098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3029.23547593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12160554
PAW double counting = 3136.88205891 -3075.25112013
entropy T*S EENTRO = 0.02018925
eigenvalues EBANDS = -637.34995526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.06334502 eV
energy without entropy = -92.08353426 energy(sigma->0) = -92.07007477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8281448E+00 (-0.1715398E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0370788 magnetization
Broyden mixing:
rms(total) = 0.48021E+00 rms(broyden)= 0.48014E+00
rms(prec ) = 0.58520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1219 1.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3055.80885924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23908766
PAW double counting = 4821.17256846 -4759.66088995
entropy T*S EENTRO = 0.01686740
eigenvalues EBANDS = -611.94332714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23520023 eV
energy without entropy = -91.25206763 energy(sigma->0) = -91.24082269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770474E+00 (-0.5528909E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0587331 magnetization
Broyden mixing:
rms(total) = 0.16499E+00 rms(broyden)= 0.16498E+00
rms(prec ) = 0.22587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1839 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3071.40534276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49181780
PAW double counting = 5561.31773686 -5499.80838417
entropy T*S EENTRO = 0.01453191
eigenvalues EBANDS = -597.21786507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85815283 eV
energy without entropy = -90.87268474 energy(sigma->0) = -90.86299680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8788954E-01 (-0.1268036E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0596978 magnetization
Broyden mixing:
rms(total) = 0.42123E-01 rms(broyden)= 0.42099E-01
rms(prec ) = 0.86774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3898 1.0913 1.0913 1.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3087.67708986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49816405
PAW double counting = 5854.09257887 -5792.64001435
entropy T*S EENTRO = 0.01399302
eigenvalues EBANDS = -581.80724762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77026329 eV
energy without entropy = -90.78425631 energy(sigma->0) = -90.77492763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1026313E-01 (-0.3713261E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0510152 magnetization
Broyden mixing:
rms(total) = 0.28517E-01 rms(broyden)= 0.28507E-01
rms(prec ) = 0.53995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
2.5043 2.5043 0.9498 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3096.83722586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85666407
PAW double counting = 5871.03595160 -5809.59473006
entropy T*S EENTRO = 0.01415953
eigenvalues EBANDS = -572.98417202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76000016 eV
energy without entropy = -90.77415969 energy(sigma->0) = -90.76472000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4145690E-02 (-0.9400138E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0566938 magnetization
Broyden mixing:
rms(total) = 0.14520E-01 rms(broyden)= 0.14513E-01
rms(prec ) = 0.30242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
2.6666 2.1006 1.5280 0.9663 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3099.42894765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81665051
PAW double counting = 5790.22102756 -5728.73767448
entropy T*S EENTRO = 0.01420706
eigenvalues EBANDS = -570.39876145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76414585 eV
energy without entropy = -90.77835291 energy(sigma->0) = -90.76888154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2661329E-02 (-0.1975968E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0555593 magnetization
Broyden mixing:
rms(total) = 0.85356E-02 rms(broyden)= 0.85348E-02
rms(prec ) = 0.19364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
3.5645 2.4935 2.0750 1.1325 1.1325 0.9760 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3101.95115929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90604017
PAW double counting = 5811.06717306 -5749.58395573
entropy T*S EENTRO = 0.01408895
eigenvalues EBANDS = -567.96834693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76680718 eV
energy without entropy = -90.78089613 energy(sigma->0) = -90.77150350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3975483E-02 (-0.1644203E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0554517 magnetization
Broyden mixing:
rms(total) = 0.61871E-02 rms(broyden)= 0.61853E-02
rms(prec ) = 0.10907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
3.5191 2.3985 2.2249 0.9334 1.1208 1.1208 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3103.83576225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91863605
PAW double counting = 5803.81287032 -5742.32203812
entropy T*S EENTRO = 0.01408079
eigenvalues EBANDS = -566.10792204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77078266 eV
energy without entropy = -90.78486345 energy(sigma->0) = -90.77547626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3524337E-02 (-0.1226999E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0550311 magnetization
Broyden mixing:
rms(total) = 0.48275E-02 rms(broyden)= 0.48241E-02
rms(prec ) = 0.77625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
5.2389 2.6580 2.2814 1.4822 1.1113 1.1113 0.8964 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.43832297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92543554
PAW double counting = 5809.52096476 -5748.03372386
entropy T*S EENTRO = 0.01425995
eigenvalues EBANDS = -565.51227302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77430700 eV
energy without entropy = -90.78856695 energy(sigma->0) = -90.77906032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1639803E-02 (-0.3535571E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0543591 magnetization
Broyden mixing:
rms(total) = 0.44742E-02 rms(broyden)= 0.44734E-02
rms(prec ) = 0.62575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
5.6722 2.7245 2.3020 1.7495 1.1133 1.1133 0.9440 0.9440 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.78830612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92994863
PAW double counting = 5813.23452849 -5751.74884946
entropy T*S EENTRO = 0.01423968
eigenvalues EBANDS = -565.16686062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77594680 eV
energy without entropy = -90.79018649 energy(sigma->0) = -90.78069336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1033221E-02 (-0.3211794E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0544277 magnetization
Broyden mixing:
rms(total) = 0.17444E-02 rms(broyden)= 0.17419E-02
rms(prec ) = 0.28660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
6.7334 3.0729 2.5343 1.9555 1.1588 1.1588 1.0597 1.0597 0.9127 0.9705
0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.79154187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92585855
PAW double counting = 5811.77761711 -5750.29121322
entropy T*S EENTRO = 0.01418314
eigenvalues EBANDS = -565.16123632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77698002 eV
energy without entropy = -90.79116317 energy(sigma->0) = -90.78170774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9429265E-03 (-0.1516006E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0549905 magnetization
Broyden mixing:
rms(total) = 0.15876E-02 rms(broyden)= 0.15869E-02
rms(prec ) = 0.20962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9536
6.8989 3.3730 2.5152 2.1507 1.4729 1.1343 1.1343 0.9231 1.0062 1.0062
0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.69173151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91863738
PAW double counting = 5810.12110881 -5748.63346017
entropy T*S EENTRO = 0.01417972
eigenvalues EBANDS = -565.25600977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77792295 eV
energy without entropy = -90.79210267 energy(sigma->0) = -90.78264952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2919764E-03 (-0.1970337E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0550057 magnetization
Broyden mixing:
rms(total) = 0.11834E-02 rms(broyden)= 0.11833E-02
rms(prec ) = 0.15208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0806
7.5729 4.2091 2.7426 2.4371 1.7975 0.9830 0.9830 1.1576 1.1576 1.0618
1.0618 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.67372834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91715547
PAW double counting = 5808.77447375 -5747.28642070
entropy T*S EENTRO = 0.01418523
eigenvalues EBANDS = -565.27323292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77821493 eV
energy without entropy = -90.79240016 energy(sigma->0) = -90.78294334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1672907E-03 (-0.3589129E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0547500 magnetization
Broyden mixing:
rms(total) = 0.29335E-03 rms(broyden)= 0.29237E-03
rms(prec ) = 0.41985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9655
7.5472 4.2569 2.6925 2.4118 1.8199 0.9931 0.9931 1.1392 1.1392 1.0546
1.0546 0.9451 0.9451 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.66736050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91767902
PAW double counting = 5809.52714840 -5748.03933697
entropy T*S EENTRO = 0.01420360
eigenvalues EBANDS = -565.28006837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77838222 eV
energy without entropy = -90.79258582 energy(sigma->0) = -90.78311675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1319507E-04 (-0.3282087E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0547898 magnetization
Broyden mixing:
rms(total) = 0.19431E-03 rms(broyden)= 0.19416E-03
rms(prec ) = 0.28875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.7718 4.5708 2.6377 2.6377 2.0162 1.4298 0.9914 0.9914 1.1942 1.1942
1.1521 1.1521 0.9338 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.66123079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91740941
PAW double counting = 5809.54833127 -5748.06047127
entropy T*S EENTRO = 0.01420079
eigenvalues EBANDS = -565.28598741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77839541 eV
energy without entropy = -90.79259621 energy(sigma->0) = -90.78312901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3432069E-04 (-0.4298937E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0548258 magnetization
Broyden mixing:
rms(total) = 0.15334E-03 rms(broyden)= 0.15322E-03
rms(prec ) = 0.20525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
7.8807 4.8283 2.8460 2.6207 1.8484 1.8484 1.1223 1.1223 1.0012 1.0012
1.1412 1.1412 0.9189 0.9189 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.66074568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91744107
PAW double counting = 5809.43092588 -5747.94316159
entropy T*S EENTRO = 0.01419754
eigenvalues EBANDS = -565.28643955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77842973 eV
energy without entropy = -90.79262727 energy(sigma->0) = -90.78316225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3383047E-05 (-0.6591040E-07)
number of electron 49.9999929 magnetization
augmentation part 2.0548258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1136.11420140
-Hartree energ DENC = -3104.66712413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91770463
PAW double counting = 5809.54995927 -5748.06225011
entropy T*S EENTRO = 0.01419915
eigenvalues EBANDS = -565.28027452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77843312 eV
energy without entropy = -90.79263226 energy(sigma->0) = -90.78316617
--------------------------------------------------------------------------------------------------------
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 -79.6536 2 -79.6109 3 -79.6935 4 -79.6660 5 -93.1003
6 -93.0365 7 -93.2377 8 -93.2709 9 -39.5958 10 -39.5957
11 -39.6666 12 -39.6134 13 -39.8418 14 -39.7449 15 -40.6206
16 -39.6903 17 -39.6640 18 -40.7632
E-fermi : -5.6511 XC(G=0): -2.5644 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2761 2.00000
2 -23.7449 2.00000
3 -23.7139 2.00000
4 -23.1680 2.00000
5 -14.2371 2.00000
6 -13.1749 2.00000
7 -12.8508 2.00000
8 -11.0656 2.00000
9 -10.6926 2.00000
10 -9.7290 2.00000
11 -9.5838 2.00000
12 -9.2845 2.00000
13 -9.1765 2.00000
14 -8.8270 2.00000
15 -8.6599 2.00000
16 -8.3844 2.00000
17 -8.1650 2.00000
18 -7.5457 2.00000
19 -7.4590 2.00000
20 -7.1683 2.00000
21 -7.0360 2.00000
22 -6.5295 2.00000
23 -6.2482 2.00020
24 -6.0928 2.00770
25 -5.8109 1.97968
26 0.1497 0.00000
27 0.2134 0.00000
28 0.3958 0.00000
29 0.6513 0.00000
30 0.8676 0.00000
31 1.3479 0.00000
32 1.4076 0.00000
33 1.4836 0.00000
34 1.5683 0.00000
35 1.6055 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2764 2.00000
2 -23.7455 2.00000
3 -23.7144 2.00000
4 -23.1685 2.00000
5 -14.2373 2.00000
6 -13.1752 2.00000
7 -12.8512 2.00000
8 -11.0662 2.00000
9 -10.6925 2.00000
10 -9.7274 2.00000
11 -9.5847 2.00000
12 -9.2878 2.00000
13 -9.1769 2.00000
14 -8.8273 2.00000
15 -8.6593 2.00000
16 -8.3850 2.00000
17 -8.1652 2.00000
18 -7.5467 2.00000
19 -7.4602 2.00000
20 -7.1690 2.00000
21 -7.0371 2.00000
22 -6.5309 2.00000
23 -6.2480 2.00020
24 -6.0928 2.00770
25 -5.8149 1.98954
26 0.1858 0.00000
27 0.3367 0.00000
28 0.3981 0.00000
29 0.7071 0.00000
30 0.8031 0.00000
31 1.1280 0.00000
32 1.3958 0.00000
33 1.4939 0.00000
34 1.5825 0.00000
35 1.7027 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2765 2.00000
2 -23.7454 2.00000
3 -23.7144 2.00000
4 -23.1684 2.00000
5 -14.2357 2.00000
6 -13.1762 2.00000
7 -12.8561 2.00000
8 -11.0552 2.00000
9 -10.6725 2.00000
10 -9.7946 2.00000
11 -9.5810 2.00000
12 -9.2847 2.00000
13 -9.1872 2.00000
14 -8.7968 2.00000
15 -8.6567 2.00000
16 -8.3401 2.00000
17 -8.1892 2.00000
18 -7.5427 2.00000
19 -7.4605 2.00000
20 -7.1566 2.00000
21 -7.0362 2.00000
22 -6.5631 2.00000
23 -6.2441 2.00023
24 -6.0929 2.00769
25 -5.8167 1.99393
26 0.2460 0.00000
27 0.3311 0.00000
28 0.4250 0.00000
29 0.5540 0.00000
30 0.9335 0.00000
31 1.1917 0.00000
32 1.2548 0.00000
33 1.5664 0.00000
34 1.5961 0.00000
35 1.7350 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2765 2.00000
2 -23.7455 2.00000
3 -23.7143 2.00000
4 -23.1684 2.00000
5 -14.2374 2.00000
6 -13.1751 2.00000
7 -12.8511 2.00000
8 -11.0662 2.00000
9 -10.6929 2.00000
10 -9.7291 2.00000
11 -9.5848 2.00000
12 -9.2849 2.00000
13 -9.1770 2.00000
14 -8.8268 2.00000
15 -8.6605 2.00000
16 -8.3849 2.00000
17 -8.1657 2.00000
18 -7.5466 2.00000
19 -7.4595 2.00000
20 -7.1690 2.00000
21 -7.0359 2.00000
22 -6.5308 2.00000
23 -6.2500 2.00019
24 -6.0930 2.00767
25 -5.8124 1.98352
26 0.1806 0.00000
27 0.2978 0.00000
28 0.5462 0.00000
29 0.6299 0.00000
30 0.7639 0.00000
31 0.9036 0.00000
32 1.3577 0.00000
33 1.5056 0.00000
34 1.7008 0.00000
35 1.7379 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2765 2.00000
2 -23.7455 2.00000
3 -23.7143 2.00000
4 -23.1684 2.00000
5 -14.2357 2.00000
6 -13.1761 2.00000
7 -12.8562 2.00000
8 -11.0552 2.00000
9 -10.6719 2.00000
10 -9.7927 2.00000
11 -9.5814 2.00000
12 -9.2875 2.00000
13 -9.1873 2.00000
14 -8.7964 2.00000
15 -8.6558 2.00000
16 -8.3402 2.00000
17 -8.1886 2.00000
18 -7.5428 2.00000
19 -7.4612 2.00000
20 -7.1564 2.00000
21 -7.0369 2.00000
22 -6.5633 2.00000
23 -6.2430 2.00023
24 -6.0923 2.00777
25 -5.8202 2.00159
26 0.2745 0.00000
27 0.4393 0.00000
28 0.5081 0.00000
29 0.5927 0.00000
30 0.9336 0.00000
31 1.0217 0.00000
32 1.3437 0.00000
33 1.3964 0.00000
34 1.5261 0.00000
35 1.6892 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2765 2.00000
2 -23.7454 2.00000
3 -23.7144 2.00000
4 -23.1683 2.00000
5 -14.2357 2.00000
6 -13.1761 2.00000
7 -12.8561 2.00000
8 -11.0551 2.00000
9 -10.6725 2.00000
10 -9.7944 2.00000
11 -9.5812 2.00000
12 -9.2847 2.00000
13 -9.1874 2.00000
14 -8.7961 2.00000
15 -8.6568 2.00000
16 -8.3400 2.00000
17 -8.1894 2.00000
18 -7.5427 2.00000
19 -7.4607 2.00000
20 -7.1562 2.00000
21 -7.0357 2.00000
22 -6.5635 2.00000
23 -6.2453 2.00022
24 -6.0921 2.00780
25 -5.8174 1.99535
26 0.2416 0.00000
27 0.3798 0.00000
28 0.5003 0.00000
29 0.6496 0.00000
30 0.9244 0.00000
31 1.0681 0.00000
32 1.2641 0.00000
33 1.3731 0.00000
34 1.5476 0.00000
35 1.6820 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2765 2.00000
2 -23.7453 2.00000
3 -23.7144 2.00000
4 -23.1684 2.00000
5 -14.2374 2.00000
6 -13.1751 2.00000
7 -12.8512 2.00000
8 -11.0661 2.00000
9 -10.6923 2.00000
10 -9.7272 2.00000
11 -9.5850 2.00000
12 -9.2878 2.00000
13 -9.1772 2.00000
14 -8.8266 2.00000
15 -8.6592 2.00000
16 -8.3851 2.00000
17 -8.1654 2.00000
18 -7.5467 2.00000
19 -7.4600 2.00000
20 -7.1688 2.00000
21 -7.0367 2.00000
22 -6.5308 2.00000
23 -6.2489 2.00020
24 -6.0922 2.00778
25 -5.8156 1.99121
26 0.1661 0.00000
27 0.3406 0.00000
28 0.5442 0.00000
29 0.8155 0.00000
30 0.8909 0.00000
31 0.9695 0.00000
32 1.2168 0.00000
33 1.3833 0.00000
34 1.5590 0.00000
35 1.7050 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2760 2.00000
2 -23.7450 2.00000
3 -23.7140 2.00000
4 -23.1681 2.00000
5 -14.2356 2.00000
6 -13.1759 2.00000
7 -12.8561 2.00000
8 -11.0547 2.00000
9 -10.6716 2.00000
10 -9.7924 2.00000
11 -9.5813 2.00000
12 -9.2873 2.00000
13 -9.1872 2.00000
14 -8.7954 2.00000
15 -8.6553 2.00000
16 -8.3398 2.00000
17 -8.1885 2.00000
18 -7.5421 2.00000
19 -7.4606 2.00000
20 -7.1554 2.00000
21 -7.0360 2.00000
22 -6.5626 2.00000
23 -6.2436 2.00023
24 -6.0912 2.00792
25 -5.8201 2.00144
26 0.2376 0.00000
27 0.4215 0.00000
28 0.5985 0.00000
29 0.6964 0.00000
30 1.0477 0.00000
31 1.1672 0.00000
32 1.2272 0.00000
33 1.3226 0.00000
34 1.4192 0.00000
35 1.7034 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
13.674 -16.754 -0.041 -0.021 0.003 0.051 0.027 -0.004
-16.754 20.558 0.052 0.027 -0.004 -0.065 -0.034 0.006
-0.041 0.052 -10.243 0.009 -0.042 12.652 -0.012 0.056
-0.021 0.027 0.009 -10.236 0.056 -0.012 12.643 -0.075
0.003 -0.004 -0.042 0.056 -10.344 0.056 -0.075 12.786
0.051 -0.065 12.652 -0.012 0.056 -15.546 0.016 -0.075
0.027 -0.034 -0.012 12.643 -0.075 0.016 -15.534 0.101
-0.004 0.006 0.056 -0.075 12.786 -0.075 0.101 -15.727
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.145 0.075 -0.012 0.058 0.030 -0.005
0.576 0.141 0.133 0.070 -0.013 0.027 0.014 -0.003
0.145 0.133 2.275 -0.030 0.090 0.283 -0.014 0.058
0.075 0.070 -0.030 2.277 -0.102 -0.014 0.277 -0.075
-0.012 -0.013 0.090 -0.102 2.477 0.058 -0.075 0.421
0.058 0.027 0.283 -0.014 0.058 0.040 -0.005 0.017
0.030 0.014 -0.014 0.277 -0.075 -0.005 0.039 -0.021
-0.005 -0.003 0.058 -0.075 0.421 0.017 -0.021 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 326.63410 1285.82663 -476.34866 -89.63411 -84.32618 -638.14581
Hartree 980.88877 1723.16418 400.61816 -64.16916 -62.86137 -422.45353
E(xc) -204.35585 -203.84064 -205.03425 -0.06731 0.00984 -0.49539
Local -1879.95745 -3567.94884 -518.86034 153.30564 146.75199 1042.91037
n-local 15.12388 13.54109 15.58979 0.63664 -0.56172 -0.12131
augment 7.29860 7.07618 8.00075 -0.03229 0.06727 0.63724
Kinetic 741.85840 735.13956 764.64125 -1.66898 1.26591 18.59325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9764851 0.4912105 -3.8602602 -1.6295716 0.3457427 0.9248161
in kB -7.9732115 0.7870064 -6.1848214 -2.6108627 0.5539412 1.4817193
external PRESSURE = -4.4570089 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
-----------------------------------------------------------------------------------------------
-.446E+02 0.192E+03 0.707E+02 0.460E+02 -.208E+03 -.795E+02 -.155E+01 0.166E+02 0.876E+01 0.149E-03 -.569E-03 -.111E-03
-.171E+03 -.603E+02 0.707E+02 0.180E+03 0.644E+02 -.711E+02 -.966E+01 -.432E+01 0.323E+00 -.891E-04 0.283E-03 -.106E-03
0.101E+03 0.672E+02 -.184E+03 -.103E+03 -.731E+02 0.203E+03 0.196E+01 0.610E+01 -.185E+02 -.127E-03 0.645E-04 0.629E-03
0.149E+03 -.118E+03 0.829E+02 -.167E+03 0.121E+03 -.100E+03 0.184E+02 -.373E+01 0.175E+02 0.633E-03 0.313E-03 0.527E-03
0.106E+03 0.147E+03 -.846E+01 -.108E+03 -.150E+03 0.862E+01 0.210E+01 0.305E+01 -.217E+00 0.127E-03 0.233E-03 0.295E-03
-.173E+03 0.791E+02 0.474E+02 0.176E+03 -.795E+02 -.479E+02 -.284E+01 0.531E+00 0.541E+00 -.131E-03 -.402E-03 0.476E-05
0.965E+02 -.916E+02 -.140E+03 -.964E+02 0.933E+02 0.144E+03 0.152E+00 -.207E+01 -.326E+01 -.426E-04 -.662E-03 0.829E-03
-.533E+02 -.159E+03 0.739E+02 0.579E+02 0.160E+03 -.766E+02 -.480E+01 -.131E+01 0.259E+01 0.488E-03 0.459E-03 -.205E-03
0.757E+01 0.414E+02 -.312E+02 -.748E+01 -.440E+02 0.333E+02 -.157E+00 0.249E+01 -.205E+01 0.156E-05 -.494E-04 0.351E-04
0.420E+02 0.200E+02 0.300E+02 -.442E+02 -.203E+02 -.321E+02 0.225E+01 0.338E+00 0.215E+01 -.525E-05 -.291E-04 0.474E-05
-.299E+02 0.172E+02 0.446E+02 0.311E+02 -.182E+02 -.477E+02 -.117E+01 0.655E+00 0.295E+01 0.270E-04 -.520E-04 -.662E-04
-.446E+02 0.138E+02 -.277E+02 0.468E+02 -.142E+02 0.301E+02 -.214E+01 0.436E+00 -.234E+01 0.211E-04 -.266E-04 0.366E-04
0.470E+02 -.154E+02 -.229E+02 -.500E+02 0.161E+02 0.234E+02 0.301E+01 -.492E+00 -.896E+00 0.108E-04 -.273E-04 0.102E-03
-.148E+02 -.260E+02 -.477E+02 0.168E+02 0.273E+02 0.500E+02 -.190E+01 -.140E+01 -.213E+01 -.974E-05 0.105E-04 0.633E-04
-.133E+02 -.345E+02 -.351E+01 0.170E+02 0.373E+02 0.406E+01 -.417E+01 -.244E+01 -.565E+00 0.308E-04 0.772E-04 0.150E-04
-.165E+01 -.249E+02 0.498E+02 0.117E+01 0.258E+02 -.525E+02 0.228E+00 -.941E+00 0.300E+01 0.570E-04 0.790E-04 -.456E-04
-.356E+02 -.374E+02 -.141E+02 0.371E+02 0.392E+02 0.156E+02 -.207E+01 -.181E+01 -.138E+01 -.485E-04 0.626E-04 -.204E-04
0.303E+02 -.249E+02 0.319E+01 -.343E+02 0.232E+02 -.362E+01 0.436E+01 0.233E+01 0.436E+00 0.612E-04 0.146E-03 0.323E-04
-----------------------------------------------------------------------------------------------
-.200E+01 -.141E+02 -.699E+01 -.568E-13 -.497E-13 -.191E-13 0.201E+01 0.141E+02 0.700E+01 0.115E-02 -.893E-04 0.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75641 2.25390 4.86569 -0.144442 -0.043718 -0.008326
5.69321 4.73347 4.48911 0.187342 -0.235543 -0.014248
3.04812 3.54065 6.59347 0.074194 0.183392 -0.029472
3.30130 5.75900 5.07472 0.598682 -0.120864 0.120963
3.32009 2.20789 5.66793 -0.006126 -0.133335 -0.055854
6.08337 3.15315 4.53333 -0.021140 0.154380 0.033804
2.85758 5.18089 6.57299 0.159780 -0.311169 -0.164887
4.84398 6.11982 4.45925 -0.217302 -0.196949 -0.109848
3.38322 1.06223 6.60197 -0.065972 -0.107338 0.055008
2.24054 2.05354 4.64468 0.058456 0.049405 0.101590
6.61687 2.82851 3.19516 0.041009 -0.263406 -0.121105
7.07815 2.94636 5.61371 0.106889 -0.041503 0.034030
1.43871 5.43541 6.95727 0.050243 0.148534 -0.353324
3.75401 5.82695 7.56463 0.104035 -0.077732 0.132171
3.92550 8.18872 5.17054 -0.460559 0.342968 -0.019237
4.70430 6.57357 3.04093 -0.254220 -0.007413 0.220436
5.79800 7.04008 5.17105 -0.574243 0.013644 0.180019
3.25749 7.82103 5.09416 0.363376 0.646646 -0.001719
-----------------------------------------------------------------------------------
total drift: 0.005646 -0.016530 0.010466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7784331164 eV
energy without entropy= -90.7926322642 energy(sigma->0) = -90.78316617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.232 2.998 0.004 4.234
3 1.236 2.969 0.005 4.210
4 1.243 2.937 0.006 4.186
5 0.672 0.953 0.305 1.930
6 0.673 0.967 0.318 1.958
7 0.673 0.950 0.293 1.915
8 0.671 0.932 0.291 1.894
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.159
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.012
User time (sec): 159.253
System time (sec): 0.760
Elapsed time (sec): 160.294
Maximum memory used (kb): 893904.
Average memory used (kb): N/A
Minor page faults: 130869
Major page faults: 0
Voluntary context switches: 4260