./iterations/neb0_image07_iter148_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:23:18
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 0.471 0.240 0.493- 5 1.63 6 1.64
2 0.600 0.470 0.420- 8 1.65 6 1.66
3 0.311 0.351 0.679- 7 1.65 5 1.65
4 0.354 0.550 0.511- 8 1.65 7 1.65
5 0.333 0.223 0.577- 9 1.50 10 1.50 1 1.63 3 1.65
6 0.615 0.307 0.451- 11 1.48 12 1.48 1 1.64 2 1.66
7 0.291 0.513 0.659- 14 1.47 13 1.47 3 1.65 4 1.65
8 0.497 0.597 0.441- 16 1.49 17 1.49 2 1.65 4 1.65
9 0.339 0.099 0.661- 5 1.50
10 0.219 0.215 0.479- 5 1.50
11 0.663 0.233 0.332- 6 1.48
12 0.710 0.285 0.561- 6 1.48
13 0.148 0.547 0.658- 7 1.47
14 0.370 0.586 0.760- 7 1.47
15 0.350 0.881 0.483- 18 0.75
16 0.447 0.662 0.317- 8 1.49
17 0.573 0.691 0.528- 8 1.49
18 0.319 0.823 0.520- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471329490 0.240305360 0.493018100
0.599881820 0.469517210 0.420222600
0.310555300 0.350518810 0.679412310
0.354495050 0.550128660 0.510725280
0.332824920 0.222877440 0.576691850
0.615274340 0.306955300 0.450638060
0.291369850 0.512805090 0.658917250
0.496806610 0.596571400 0.441005830
0.338527680 0.099055010 0.660893080
0.219033420 0.214701790 0.479496460
0.663087320 0.233296770 0.332118860
0.710382400 0.284863970 0.561347800
0.147900470 0.546971790 0.658306980
0.369895450 0.586370040 0.759679290
0.349512450 0.880742850 0.482896830
0.447293800 0.662394610 0.317390850
0.572955340 0.691467870 0.527825510
0.318960290 0.822973870 0.520470920
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)
0.47132949 0.24030536 0.49301810
0.59988182 0.46951721 0.42022260
0.31055530 0.35051881 0.67941231
0.35449505 0.55012866 0.51072528
0.33282492 0.22287744 0.57669185
0.61527434 0.30695530 0.45063806
0.29136985 0.51280509 0.65891725
0.49680661 0.59657140 0.44100583
0.33852768 0.09905501 0.66089308
0.21903342 0.21470179 0.47949646
0.66308732 0.23329677 0.33211886
0.71038240 0.28486397 0.56134780
0.14790047 0.54697179 0.65830698
0.36989545 0.58637004 0.75967929
0.34951245 0.88074285 0.48289683
0.44729380 0.66239461 0.31739085
0.57295534 0.69146787 0.52782551
0.31896029 0.82297387 0.52047092
position of ions in cartesian coordinates (Angst):
4.71329490 2.40305360 4.93018100
5.99881820 4.69517210 4.20222600
3.10555300 3.50518810 6.79412310
3.54495050 5.50128660 5.10725280
3.32824920 2.22877440 5.76691850
6.15274340 3.06955300 4.50638060
2.91369850 5.12805090 6.58917250
4.96806610 5.96571400 4.41005830
3.38527680 0.99055010 6.60893080
2.19033420 2.14701790 4.79496460
6.63087320 2.33296770 3.32118860
7.10382400 2.84863970 5.61347800
1.47900470 5.46971790 6.58306980
3.69895450 5.86370040 7.59679290
3.49512450 8.80742850 4.82896830
4.47293800 6.62394610 3.17390850
5.72955340 6.91467870 5.27825510
3.18960290 8.22973870 5.20470920
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3712930E+03 (-0.1431688E+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 = 1108.62251682
-Hartree energ DENC = -2900.61223707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16497466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00214732
eigenvalues EBANDS = -269.60497489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.29295019 eV
energy without entropy = 371.29509751 energy(sigma->0) = 371.29366596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678199E+03 (-0.3553901E+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 = 1108.62251682
-Hartree energ DENC = -2900.61223707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16497466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00796222
eigenvalues EBANDS = -637.43501622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47301840 eV
energy without entropy = 3.46505618 energy(sigma->0) = 3.47036433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9969140E+02 (-0.9936478E+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 = 1108.62251682
-Hartree energ DENC = -2900.61223707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16497466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01559250
eigenvalues EBANDS = -737.13404565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.21838075 eV
energy without entropy = -96.23397324 energy(sigma->0) = -96.22357825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4754204E+01 (-0.4741147E+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 = 1108.62251682
-Hartree energ DENC = -2900.61223707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16497466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01951021
eigenvalues EBANDS = -741.89216740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97258479 eV
energy without entropy = -100.99209500 energy(sigma->0) = -100.97908820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9899094E-01 (-0.9892182E-01)
number of electron 50.0000360 magnetization
augmentation part 2.6892960 magnetization
Broyden mixing:
rms(total) = 0.22590E+01 rms(broyden)= 0.22581E+01
rms(prec ) = 0.27612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -2900.61223707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16497466
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01921205
eigenvalues EBANDS = -741.99086018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07157573 eV
energy without entropy = -101.09078778 energy(sigma->0) = -101.07797975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8588378E+01 (-0.3046989E+01)
number of electron 50.0000306 magnetization
augmentation part 2.1227757 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3001.84370028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94971078
PAW double counting = 3143.46512648 -3081.83662185
entropy T*S EENTRO = 0.01943327
eigenvalues EBANDS = -637.49481433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48319791 eV
energy without entropy = -92.50263118 energy(sigma->0) = -92.48967566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8560898E+00 (-0.1704067E+00)
number of electron 50.0000300 magnetization
augmentation part 2.0369675 magnetization
Broyden mixing:
rms(total) = 0.47871E+00 rms(broyden)= 0.47865E+00
rms(prec ) = 0.58287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1114 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3028.20878640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10391816
PAW double counting = 4841.93541895 -4780.42909074
entropy T*S EENTRO = 0.01713447
eigenvalues EBANDS = -612.30337056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62710809 eV
energy without entropy = -91.64424256 energy(sigma->0) = -91.63281958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3733058E+00 (-0.5382249E-01)
number of electron 50.0000302 magnetization
augmentation part 2.0564624 magnetization
Broyden mixing:
rms(total) = 0.16362E+00 rms(broyden)= 0.16361E+00
rms(prec ) = 0.22276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1922 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3043.85346102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39194599
PAW double counting = 5601.83092067 -5540.33407928
entropy T*S EENTRO = 0.01520304
eigenvalues EBANDS = -597.56199969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25380227 eV
energy without entropy = -91.26900532 energy(sigma->0) = -91.25886995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8186547E-01 (-0.1282285E-01)
number of electron 50.0000301 magnetization
augmentation part 2.0581764 magnetization
Broyden mixing:
rms(total) = 0.42581E-01 rms(broyden)= 0.42561E-01
rms(prec ) = 0.85658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.4009 1.0938 1.0938 1.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3059.63695687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38595114
PAW double counting = 5896.61259711 -5835.17030519
entropy T*S EENTRO = 0.01504051
eigenvalues EBANDS = -582.63593151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17193680 eV
energy without entropy = -91.18697731 energy(sigma->0) = -91.17695031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.9085259E-02 (-0.3750849E-02)
number of electron 50.0000300 magnetization
augmentation part 2.0489800 magnetization
Broyden mixing:
rms(total) = 0.28212E-01 rms(broyden)= 0.28202E-01
rms(prec ) = 0.52797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.4918 2.4918 0.9616 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3068.83351948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74436035
PAW double counting = 5910.26242254 -5848.83282422
entropy T*S EENTRO = 0.01547876
eigenvalues EBANDS = -573.77643751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16285154 eV
energy without entropy = -91.17833031 energy(sigma->0) = -91.16801113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4223544E-02 (-0.1022749E-02)
number of electron 50.0000301 magnetization
augmentation part 2.0549386 magnetization
Broyden mixing:
rms(total) = 0.14008E-01 rms(broyden)= 0.14001E-01
rms(prec ) = 0.29902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
2.6855 2.1029 1.4773 0.9756 1.1804 1.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3070.97628275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69132416
PAW double counting = 5833.98984765 -5772.51683872
entropy T*S EENTRO = 0.01570066
eigenvalues EBANDS = -571.62849410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16707509 eV
energy without entropy = -91.18277574 energy(sigma->0) = -91.17230864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2573461E-02 (-0.2291624E-03)
number of electron 50.0000301 magnetization
augmentation part 2.0535826 magnetization
Broyden mixing:
rms(total) = 0.83237E-02 rms(broyden)= 0.83226E-02
rms(prec ) = 0.19021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
3.4063 2.4624 2.0319 1.1507 1.1507 0.9487 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3073.64610367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78736366
PAW double counting = 5853.41303856 -5791.94157554
entropy T*S EENTRO = 0.01571385
eigenvalues EBANDS = -569.05575342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16964855 eV
energy without entropy = -91.18536239 energy(sigma->0) = -91.17488650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3819330E-02 (-0.1584659E-03)
number of electron 50.0000301 magnetization
augmentation part 2.0535300 magnetization
Broyden mixing:
rms(total) = 0.60200E-02 rms(broyden)= 0.60181E-02
rms(prec ) = 0.10813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
3.5768 2.4799 2.0765 0.9279 1.0985 1.0985 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3075.41465829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79597361
PAW double counting = 5843.65461017 -5782.17545715
entropy T*S EENTRO = 0.01576896
eigenvalues EBANDS = -567.30737319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17346788 eV
energy without entropy = -91.18923684 energy(sigma->0) = -91.17872420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2754474E-02 (-0.6686755E-04)
number of electron 50.0000301 magnetization
augmentation part 2.0540831 magnetization
Broyden mixing:
rms(total) = 0.43582E-02 rms(broyden)= 0.43565E-02
rms(prec ) = 0.74041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
4.8993 2.5445 2.3596 0.9203 1.0450 1.1868 1.1868 1.1150 1.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3075.81924061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79511327
PAW double counting = 5847.65879762 -5786.18084365
entropy T*S EENTRO = 0.01586580
eigenvalues EBANDS = -566.90358281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17622235 eV
energy without entropy = -91.19208816 energy(sigma->0) = -91.18151095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1931830E-02 (-0.4839260E-04)
number of electron 50.0000301 magnetization
augmentation part 2.0526350 magnetization
Broyden mixing:
rms(total) = 0.35025E-02 rms(broyden)= 0.35008E-02
rms(prec ) = 0.51999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
5.7090 2.6966 2.3007 1.7677 1.1173 1.1173 0.9329 0.9329 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.34658894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80935758
PAW double counting = 5855.25676561 -5793.78294168
entropy T*S EENTRO = 0.01588843
eigenvalues EBANDS = -566.38830319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17815418 eV
energy without entropy = -91.19404261 energy(sigma->0) = -91.18345033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1215801E-02 (-0.1560339E-04)
number of electron 50.0000301 magnetization
augmentation part 2.0526387 magnetization
Broyden mixing:
rms(total) = 0.18667E-02 rms(broyden)= 0.18660E-02
rms(prec ) = 0.29526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
6.6830 3.1392 2.5271 2.0261 1.1787 1.1787 1.1832 0.9350 0.9350 1.0198
1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.34833106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80212887
PAW double counting = 5852.80504502 -5791.33068763
entropy T*S EENTRO = 0.01587811
eigenvalues EBANDS = -566.38107130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17936998 eV
energy without entropy = -91.19524810 energy(sigma->0) = -91.18466269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1001600E-02 (-0.1792911E-04)
number of electron 50.0000301 magnetization
augmentation part 2.0533967 magnetization
Broyden mixing:
rms(total) = 0.17339E-02 rms(broyden)= 0.17328E-02
rms(prec ) = 0.22799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.1015 3.3982 2.5669 2.1098 1.5128 1.1402 1.1402 1.0124 1.0124 0.9366
0.9366 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.25469043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79421385
PAW double counting = 5849.43010690 -5787.95374048
entropy T*S EENTRO = 0.01586202
eigenvalues EBANDS = -566.46979147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18037158 eV
energy without entropy = -91.19623361 energy(sigma->0) = -91.18565892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2249953E-03 (-0.2975512E-05)
number of electron 50.0000301 magnetization
augmentation part 2.0531502 magnetization
Broyden mixing:
rms(total) = 0.77754E-03 rms(broyden)= 0.77728E-03
rms(prec ) = 0.10156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
7.2521 3.6854 2.5259 2.5259 1.7163 1.0708 1.0708 1.1283 1.1283 1.0289
1.0289 0.9186 0.7018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.26433027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79538448
PAW double counting = 5850.38066860 -5788.90470593
entropy T*S EENTRO = 0.01587991
eigenvalues EBANDS = -566.46116138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18059658 eV
energy without entropy = -91.19647649 energy(sigma->0) = -91.18588988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.1270790E-03 (-0.4167130E-05)
number of electron 50.0000301 magnetization
augmentation part 2.0529809 magnetization
Broyden mixing:
rms(total) = 0.80670E-03 rms(broyden)= 0.80581E-03
rms(prec ) = 0.10541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.4954 4.0341 2.5778 2.3693 1.7770 1.0266 1.0266 1.1341 1.1341 0.9888
0.9888 0.9061 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.25205747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79497803
PAW double counting = 5850.46107719 -5788.98501472
entropy T*S EENTRO = 0.01588602
eigenvalues EBANDS = -566.47326074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18072366 eV
energy without entropy = -91.19660968 energy(sigma->0) = -91.18601900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2211499E-04 (-0.4338812E-06)
number of electron 50.0000301 magnetization
augmentation part 2.0530290 magnetization
Broyden mixing:
rms(total) = 0.39104E-03 rms(broyden)= 0.39096E-03
rms(prec ) = 0.52304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
7.6850 4.3913 2.5637 2.5637 1.8962 1.1015 1.1015 1.1675 1.1675 0.9964
0.9964 1.1540 0.9506 0.9506 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.24937710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79493878
PAW double counting = 5850.55642546 -5789.08033098
entropy T*S EENTRO = 0.01587612
eigenvalues EBANDS = -566.47594607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18074577 eV
energy without entropy = -91.19662189 energy(sigma->0) = -91.18603781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3233581E-04 (-0.1185423E-05)
number of electron 50.0000301 magnetization
augmentation part 2.0530778 magnetization
Broyden mixing:
rms(total) = 0.31866E-03 rms(broyden)= 0.31805E-03
rms(prec ) = 0.41066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
7.8036 4.6601 2.7348 2.5164 1.8918 1.5049 1.0140 1.0140 1.1525 1.1525
1.0181 1.0181 0.9789 0.9789 0.9009 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.24638690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79485996
PAW double counting = 5850.51516871 -5789.03911259
entropy T*S EENTRO = 0.01586987
eigenvalues EBANDS = -566.47884517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18077811 eV
energy without entropy = -91.19664798 energy(sigma->0) = -91.18606806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9451345E-05 (-0.1734247E-06)
number of electron 50.0000301 magnetization
augmentation part 2.0530778 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.62251682
-Hartree energ DENC = -3076.25109511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79516351
PAW double counting = 5850.74488974 -5789.26895969
entropy T*S EENTRO = 0.01587368
eigenvalues EBANDS = -566.47432770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18078756 eV
energy without entropy = -91.19666124 energy(sigma->0) = -91.18607879
--------------------------------------------------------------------------------------------------------
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 -79.7561 2 -79.7717 3 -79.6331 4 -79.6512 5 -93.1177
6 -93.2133 7 -93.1538 8 -93.1481 9 -39.5686 10 -39.5606
11 -39.7612 12 -39.7106 13 -39.8912 14 -39.8761 15 -40.5197
16 -39.6965 17 -39.5683 18 -40.5415
E-fermi : -5.7249 XC(G=0): -2.5756 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3305 2.00000
2 -23.7895 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.693 -16.779 -0.024 -0.021 -0.000 0.030 0.027 0.000
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-0.024 0.030 -10.251 0.014 -0.042 12.663 -0.019 0.056
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-0.000 0.001 -0.042 0.062 -10.368 0.056 -0.083 12.820
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0.000 -0.001 0.056 -0.083 12.820 -0.075 0.112 -15.772
total augmentation occupancy for first ion, spin component: 1
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-0.000 0.000 0.056 -0.084 0.432 0.016 -0.024 0.083
------------------------ 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 339.10135 1136.63632 -367.11725 -58.82462 -116.88682 -705.40433
Hartree 985.36819 1616.62840 474.25741 -47.21291 -78.73188 -458.55140
E(xc) -204.44461 -203.99048 -204.78927 0.05447 -0.17133 -0.65137
Local -1899.13162 -3315.47860 -696.53272 108.24145 190.14417 1139.76852
n-local 16.28226 14.82849 14.18148 -0.99134 0.83422 1.50225
augment 7.27003 7.01783 7.97250 0.04634 0.05865 0.68224
Kinetic 744.77043 733.10353 762.80116 -1.09223 5.10161 22.06591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2509226 -3.7214665 -1.6936424 0.2211689 0.3486190 -0.5881777
in kB -5.2085545 -5.9624492 -2.7135155 0.3543517 0.5585495 -0.9423650
external PRESSURE = -4.6281731 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.173E+03 0.661E+02 0.337E+02 -.183E+03 -.748E+02 0.384E+00 0.972E+01 0.853E+01 -.350E-04 -.425E-04 0.227E-03
-.187E+03 -.663E+02 0.113E+03 0.204E+03 0.727E+02 -.122E+03 -.173E+02 -.684E+01 0.869E+01 0.243E-03 0.117E-03 -.197E-03
0.922E+02 0.653E+02 -.213E+03 -.923E+02 -.725E+02 0.236E+03 -.696E-02 0.720E+01 -.227E+02 -.926E-04 0.745E-04 -.313E-03
0.124E+03 -.118E+03 0.740E+02 -.139E+03 0.116E+03 -.893E+02 0.154E+02 0.140E+01 0.155E+02 -.371E-03 0.296E-04 -.180E-03
0.107E+03 0.153E+03 -.120E+02 -.110E+03 -.155E+03 0.117E+02 0.193E+01 0.229E+01 0.556E+00 -.423E-03 -.521E-03 0.308E-04
-.162E+03 0.863E+02 0.401E+02 0.165E+03 -.896E+02 -.397E+02 -.367E+01 0.343E+01 -.394E+00 0.427E-03 0.736E-03 -.267E-03
0.103E+03 -.108E+03 -.133E+03 -.104E+03 0.110E+03 0.134E+03 0.670E+00 -.218E+01 -.165E+01 0.121E-03 0.762E-03 -.495E-03
-.539E+02 -.158E+03 0.725E+02 0.538E+02 0.162E+03 -.723E+02 0.342E-01 -.392E+01 0.499E-01 -.228E-03 -.449E-03 0.143E-03
0.731E+01 0.422E+02 -.283E+02 -.715E+01 -.445E+02 0.299E+02 -.997E-01 0.259E+01 -.176E+01 -.210E-04 -.115E-03 0.255E-04
0.438E+02 0.189E+02 0.282E+02 -.460E+02 -.190E+02 -.302E+02 0.236E+01 0.184E+00 0.201E+01 -.357E-04 -.154E-04 0.620E-05
-.277E+02 0.278E+02 0.394E+02 0.288E+02 -.294E+02 -.423E+02 -.106E+01 0.168E+01 0.259E+01 0.447E-04 -.147E-04 -.888E-04
-.432E+02 0.151E+02 -.289E+02 0.455E+02 -.155E+02 0.315E+02 -.209E+01 0.531E+00 -.242E+01 0.338E-04 0.421E-04 0.399E-04
0.498E+02 -.188E+02 -.123E+02 -.532E+02 0.196E+02 0.123E+02 0.319E+01 -.745E+00 0.311E-01 -.518E-05 0.311E-04 0.379E-04
-.118E+02 -.298E+02 -.459E+02 0.136E+02 0.315E+02 0.485E+02 -.176E+01 -.164E+01 -.220E+01 0.629E-05 0.940E-04 0.289E-04
-.119E+01 -.212E+02 0.144E+02 0.316E+01 0.250E+02 -.168E+02 -.202E+01 -.385E+01 0.250E+01 0.516E-04 0.151E-04 0.398E-04
0.747E+01 -.299E+02 0.458E+02 -.826E+01 0.312E+02 -.486E+02 0.117E+01 -.146E+01 0.260E+01 0.475E-05 0.278E-04 -.229E-04
-.306E+02 -.396E+02 -.189E+02 0.321E+02 0.416E+02 0.207E+02 -.162E+01 -.198E+01 -.181E+01 -.610E-04 0.215E-04 0.104E-04
0.187E+02 -.202E+01 -.941E+01 -.208E+02 -.168E+01 0.118E+02 0.206E+01 0.382E+01 -.250E+01 0.539E-04 0.287E-06 0.540E-04
-----------------------------------------------------------------------------------------------
0.247E+01 -.103E+02 -.760E+01 -.355E-14 0.329E-13 -.711E-14 -.247E+01 0.102E+02 0.759E+01 -.288E-03 0.794E-03 -.920E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71329 2.40305 4.93018 0.260278 -0.011455 -0.214846
5.99882 4.69517 4.20223 -0.192806 -0.495077 -0.140691
3.10555 3.50519 6.79412 -0.095667 -0.064889 0.116420
3.54495 5.50129 5.10725 0.040528 0.077264 0.168780
3.32825 2.22877 5.76692 -0.405170 -0.179388 0.298448
6.15274 3.06955 4.50638 -0.270047 0.160309 0.036492
2.91370 5.12805 6.58917 0.315176 -0.268774 -0.498670
4.96807 5.96571 4.41006 -0.078779 0.226288 0.245176
3.38528 0.99055 6.60893 0.064481 0.206231 -0.111087
2.19033 2.14702 4.79496 0.139095 0.045255 0.073235
6.63087 2.33297 3.32119 0.016669 0.111467 -0.299437
7.10382 2.84864 5.61348 0.153116 0.159253 0.217086
1.47900 5.46972 6.58307 -0.176880 0.071765 0.044441
3.69895 5.86370 7.59679 0.020162 0.057636 0.333326
3.49512 8.80743 4.82897 -0.047385 -0.049401 0.054344
4.47294 6.62395 3.17391 0.383363 -0.168688 -0.235433
5.72955 6.91468 5.27826 -0.135342 0.000061 -0.022605
3.18960 8.22974 5.20471 0.009209 0.122142 -0.064980
-----------------------------------------------------------------------------------
total drift: -0.008296 -0.002634 -0.008746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1807875597 eV
energy without entropy= -91.1966612359 energy(sigma->0) = -91.18607879
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.988 0.004 4.224
2 1.237 2.962 0.005 4.203
3 1.239 2.963 0.006 4.209
4 1.239 2.964 0.005 4.209
5 0.671 0.954 0.307 1.932
6 0.671 0.953 0.302 1.925
7 0.678 0.964 0.302 1.944
8 0.674 0.950 0.300 1.924
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
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): 160.338
User time (sec): 159.602
System time (sec): 0.736
Elapsed time (sec): 160.433
Maximum memory used (kb): 887528.
Average memory used (kb): N/A
Minor page faults: 175208
Major page faults: 0
Voluntary context switches: 2151