iterations/neb0_image07_iter169_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 04:22:20
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 0.241 0.493- 6 1.63 5 1.64
2 0.599 0.465 0.418- 6 1.65 8 1.65
3 0.305 0.348 0.683- 7 1.65 5 1.66
4 0.354 0.544 0.508- 7 1.65 8 1.65
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.63 2 1.65
7 0.291 0.510 0.656- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.495 0.592 0.438- 16 1.49 17 1.49 4 1.65 2 1.65
9 0.344 0.100 0.662- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.665 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.148 0.549 0.658- 7 1.48
14 0.369 0.585 0.758- 7 1.48
15 0.348 0.898 0.494- 18 0.75
16 0.458 0.651 0.306- 8 1.49
17 0.563 0.691 0.527- 8 1.49
18 0.317 0.838 0.529- 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)
0.471083320 0.241263470 0.492792990
0.598845460 0.465039060 0.418338770
0.304502440 0.348208700 0.682792880
0.353843670 0.543952870 0.507620830
0.332435270 0.222406460 0.578716100
0.616195240 0.304319070 0.451677560
0.290926440 0.510254360 0.655832440
0.495341490 0.592301370 0.438065280
0.343858810 0.100283730 0.662183490
0.222188770 0.213844820 0.479034590
0.664507030 0.236892470 0.328321000
0.713002670 0.282081550 0.564059600
0.147657530 0.548586410 0.657792830
0.368840490 0.584697160 0.757812840
0.348045130 0.897973280 0.494237970
0.458339740 0.650543440 0.306440540
0.563224390 0.691421290 0.526682580
0.317248090 0.838448310 0.528655550
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)
0.47108332 0.24126347 0.49279299
0.59884546 0.46503906 0.41833877
0.30450244 0.34820870 0.68279288
0.35384367 0.54395287 0.50762083
0.33243527 0.22240646 0.57871610
0.61619524 0.30431907 0.45167756
0.29092644 0.51025436 0.65583244
0.49534149 0.59230137 0.43806528
0.34385881 0.10028373 0.66218349
0.22218877 0.21384482 0.47903459
0.66450703 0.23689247 0.32832100
0.71300267 0.28208155 0.56405960
0.14765753 0.54858641 0.65779283
0.36884049 0.58469716 0.75781284
0.34804513 0.89797328 0.49423797
0.45833974 0.65054344 0.30644054
0.56322439 0.69142129 0.52668258
0.31724809 0.83844831 0.52865555
position of ions in cartesian coordinates (Angst):
4.71083320 2.41263470 4.92792990
5.98845460 4.65039060 4.18338770
3.04502440 3.48208700 6.82792880
3.53843670 5.43952870 5.07620830
3.32435270 2.22406460 5.78716100
6.16195240 3.04319070 4.51677560
2.90926440 5.10254360 6.55832440
4.95341490 5.92301370 4.38065280
3.43858810 1.00283730 6.62183490
2.22188770 2.13844820 4.79034590
6.64507030 2.36892470 3.28321000
7.13002670 2.82081550 5.64059600
1.47657530 5.48586410 6.57792830
3.68840490 5.84697160 7.57812840
3.48045130 8.97973280 4.94237970
4.58339740 6.50543440 3.06440540
5.63224390 6.91421290 5.26682580
3.17248090 8.38448310 5.28655550
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710119E+03 (-0.1431841E+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 = 1107.46069396
-Hartree energ DENC = -2899.53744266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14756402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00007989
eigenvalues EBANDS = -269.78367291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01188051 eV
energy without entropy = 371.01196040 energy(sigma->0) = 371.01190714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3677887E+03 (-0.3551271E+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 = 1107.46069396
-Hartree energ DENC = -2899.53744266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14756402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00486340
eigenvalues EBANDS = -637.57729012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22320658 eV
energy without entropy = 3.21834318 energy(sigma->0) = 3.22158545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9952834E+02 (-0.9920621E+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 = 1107.46069396
-Hartree energ DENC = -2899.53744266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14756402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01472575
eigenvalues EBANDS = -737.11548769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.30512863 eV
energy without entropy = -96.31985438 energy(sigma->0) = -96.31003722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4702559E+01 (-0.4691359E+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 = 1107.46069396
-Hartree energ DENC = -2899.53744266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14756402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01731074
eigenvalues EBANDS = -741.82063133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00768728 eV
energy without entropy = -101.02499802 energy(sigma->0) = -101.01345753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9793422E-01 (-0.9786027E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6882440 magnetization
Broyden mixing:
rms(total) = 0.22569E+01 rms(broyden)= 0.22560E+01
rms(prec ) = 0.27580E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -2899.53744266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14756402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707058
eigenvalues EBANDS = -741.91832539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10562150 eV
energy without entropy = -101.12269208 energy(sigma->0) = -101.11131169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8562094E+01 (-0.3047382E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1220012 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3000.54894799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93136847
PAW double counting = 3143.00175529 -3081.36989584
entropy T*S EENTRO = 0.02143163
eigenvalues EBANDS = -637.67508441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54352769 eV
energy without entropy = -92.56495931 energy(sigma->0) = -92.55067156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8446827E+00 (-0.1723405E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0359507 magnetization
Broyden mixing:
rms(total) = 0.47791E+00 rms(broyden)= 0.47784E+00
rms(prec ) = 0.58128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1136 1.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3026.84067223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08663987
PAW double counting = 4842.02013913 -4780.50724281
entropy T*S EENTRO = 0.01941743
eigenvalues EBANDS = -612.57297155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69884501 eV
energy without entropy = -91.71826244 energy(sigma->0) = -91.70531749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3687806E+00 (-0.5223030E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0550162 magnetization
Broyden mixing:
rms(total) = 0.16422E+00 rms(broyden)= 0.16421E+00
rms(prec ) = 0.22280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2015 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3042.27120768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36393614
PAW double counting = 5596.36285340 -5534.85866142
entropy T*S EENTRO = 0.01681736
eigenvalues EBANDS = -598.03964734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33006439 eV
energy without entropy = -91.34688176 energy(sigma->0) = -91.33567018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8119664E-01 (-0.1320259E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0576709 magnetization
Broyden mixing:
rms(total) = 0.42061E-01 rms(broyden)= 0.42040E-01
rms(prec ) = 0.84487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
2.4157 1.0998 1.0998 1.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3058.01794030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36204453
PAW double counting = 5896.69445386 -5835.24307454
entropy T*S EENTRO = 0.01631166
eigenvalues EBANDS = -583.15650811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24886775 eV
energy without entropy = -91.26517941 energy(sigma->0) = -91.25430497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8272550E-02 (-0.4091355E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0473606 magnetization
Broyden mixing:
rms(total) = 0.29201E-01 rms(broyden)= 0.29190E-01
rms(prec ) = 0.52577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
2.4838 2.4838 0.9587 1.1707 1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3067.44658133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73000676
PAW double counting = 5909.82593913 -5848.38899099
entropy T*S EENTRO = 0.01692439
eigenvalues EBANDS = -574.07373831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24059520 eV
energy without entropy = -91.25751959 energy(sigma->0) = -91.24623666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4091907E-02 (-0.1122864E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0537941 magnetization
Broyden mixing:
rms(total) = 0.13385E-01 rms(broyden)= 0.13377E-01
rms(prec ) = 0.29269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
2.7571 1.8237 1.8237 0.9722 1.1889 1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3069.12644109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66195449
PAW double counting = 5834.52172709 -5773.04021292
entropy T*S EENTRO = 0.01713100
eigenvalues EBANDS = -572.37469083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24468711 eV
energy without entropy = -91.26181811 energy(sigma->0) = -91.25039744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2840450E-02 (-0.2628161E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0529168 magnetization
Broyden mixing:
rms(total) = 0.86904E-02 rms(broyden)= 0.86893E-02
rms(prec ) = 0.18364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
3.4193 2.5338 1.9564 0.9778 1.0102 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3072.03690703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76531120
PAW double counting = 5854.07546545 -5792.59472924
entropy T*S EENTRO = 0.01703885
eigenvalues EBANDS = -569.56955194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24752756 eV
energy without entropy = -91.26456641 energy(sigma->0) = -91.25320717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3742600E-02 (-0.1155510E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0530667 magnetization
Broyden mixing:
rms(total) = 0.57936E-02 rms(broyden)= 0.57924E-02
rms(prec ) = 0.10377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
3.7445 2.4721 2.1290 0.9302 1.1313 1.1313 1.1873 1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3073.49058136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76068463
PAW double counting = 5842.39808337 -5780.91039912
entropy T*S EENTRO = 0.01707856
eigenvalues EBANDS = -568.12198138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25127016 eV
energy without entropy = -91.26834872 energy(sigma->0) = -91.25696301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2678168E-02 (-0.5475337E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0524931 magnetization
Broyden mixing:
rms(total) = 0.32600E-02 rms(broyden)= 0.32580E-02
rms(prec ) = 0.62203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
5.0489 2.5799 2.3536 0.9131 1.0647 1.2017 1.2017 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.10010663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77144507
PAW double counting = 5850.11909884 -5788.63379092
entropy T*S EENTRO = 0.01729405
eigenvalues EBANDS = -567.52373388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25394832 eV
energy without entropy = -91.27124238 energy(sigma->0) = -91.25971301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1864209E-02 (-0.2861513E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0515509 magnetization
Broyden mixing:
rms(total) = 0.32628E-02 rms(broyden)= 0.32618E-02
rms(prec ) = 0.48191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
5.7304 2.7011 2.2914 1.8103 0.9305 0.9305 1.1079 1.1079 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.51760303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78205380
PAW double counting = 5855.65528815 -5794.17287425
entropy T*S EENTRO = 0.01728336
eigenvalues EBANDS = -567.11580570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25581253 eV
energy without entropy = -91.27309589 energy(sigma->0) = -91.26157365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1320333E-02 (-0.1584627E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0518942 magnetization
Broyden mixing:
rms(total) = 0.13932E-02 rms(broyden)= 0.13926E-02
rms(prec ) = 0.23564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
6.7749 3.1235 2.4652 2.1153 1.0680 1.0680 1.1633 1.1633 1.0959 0.9411
0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.47927385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77256162
PAW double counting = 5851.81785356 -5790.33473247
entropy T*S EENTRO = 0.01724689
eigenvalues EBANDS = -567.14663377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25713287 eV
energy without entropy = -91.27437976 energy(sigma->0) = -91.26288183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.6857973E-03 (-0.9045216E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0525306 magnetization
Broyden mixing:
rms(total) = 0.12044E-02 rms(broyden)= 0.12037E-02
rms(prec ) = 0.16568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0741
7.2386 3.6867 2.6069 2.2099 1.7663 1.1005 1.1005 1.1393 1.1393 0.9878
0.9878 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.39629839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76603624
PAW double counting = 5849.65960824 -5788.17523014
entropy T*S EENTRO = 0.01723895
eigenvalues EBANDS = -567.22501871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25781866 eV
energy without entropy = -91.27505761 energy(sigma->0) = -91.26356498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3078383E-03 (-0.4379331E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0522012 magnetization
Broyden mixing:
rms(total) = 0.45018E-03 rms(broyden)= 0.44955E-03
rms(prec ) = 0.61818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
7.4143 4.2165 2.6543 2.4767 1.8281 1.0703 1.0703 1.1427 1.1427 1.0352
1.0352 0.9274 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.41163815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76782617
PAW double counting = 5850.75698091 -5789.27312068
entropy T*S EENTRO = 0.01726698
eigenvalues EBANDS = -567.21128688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25812650 eV
energy without entropy = -91.27539348 energy(sigma->0) = -91.26388216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6531053E-04 (-0.5622152E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0522081 magnetization
Broyden mixing:
rms(total) = 0.32285E-03 rms(broyden)= 0.32281E-03
rms(prec ) = 0.43132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0519
7.7223 4.3866 2.6423 2.4417 1.9272 1.1054 1.1054 1.1544 1.1544 1.1587
1.0768 1.0768 0.9185 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.39153917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76671206
PAW double counting = 5850.50355948 -5789.01944821
entropy T*S EENTRO = 0.01725501
eigenvalues EBANDS = -567.23057615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25819181 eV
energy without entropy = -91.27544682 energy(sigma->0) = -91.26394348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2669939E-04 (-0.4680040E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0522164 magnetization
Broyden mixing:
rms(total) = 0.18086E-03 rms(broyden)= 0.18057E-03
rms(prec ) = 0.25262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0036
7.7750 4.4844 2.6843 2.3472 2.0353 1.0848 1.0848 1.2706 1.2706 1.1644
1.1644 1.0313 0.9223 0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.39461851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76707811
PAW double counting = 5850.82694501 -5789.34288856
entropy T*S EENTRO = 0.01724086
eigenvalues EBANDS = -567.22782058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25821851 eV
energy without entropy = -91.27545937 energy(sigma->0) = -91.26396547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1368872E-04 (-0.1808331E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0522154 magnetization
Broyden mixing:
rms(total) = 0.19693E-03 rms(broyden)= 0.19689E-03
rms(prec ) = 0.25322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.9664 4.9394 2.9877 2.5896 1.9782 1.9782 1.1029 1.1029 1.1778 1.1778
1.1216 1.1216 0.9346 0.9346 0.8800 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.39647734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76722825
PAW double counting = 5850.88215858 -5789.39815680
entropy T*S EENTRO = 0.01724648
eigenvalues EBANDS = -567.22607652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25823220 eV
energy without entropy = -91.27547868 energy(sigma->0) = -91.26398103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5821527E-05 (-0.1180833E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0522154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.46069396
-Hartree energ DENC = -3074.39620519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76720613
PAW double counting = 5850.94633465 -5789.46237658
entropy T*S EENTRO = 0.01725334
eigenvalues EBANDS = -567.22629554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25823802 eV
energy without entropy = -91.27549136 energy(sigma->0) = -91.26398914
--------------------------------------------------------------------------------------------------------
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 -79.7353 2 -79.6914 3 -79.6830 4 -79.7797 5 -93.1471
6 -93.1815 7 -93.1624 8 -93.1858 9 -39.6819 10 -39.6398
11 -39.6599 12 -39.6640 13 -39.7734 14 -39.7690 15 -40.5661
16 -39.7401 17 -39.6550 18 -40.5716
E-fermi : -5.7461 XC(G=0): -2.5796 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3649 2.00000
2 -23.8260 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.690 -16.775 -0.022 -0.022 -0.005 0.027 0.028 0.006
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-0.022 0.028 0.012 -10.257 0.062 -0.016 12.671 -0.083
-0.005 0.006 -0.040 0.062 -10.365 0.054 -0.083 12.815
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0.006 -0.008 0.054 -0.083 12.815 -0.072 0.112 -15.767
total augmentation occupancy for first ion, spin component: 1
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0.006 0.003 0.055 -0.084 0.431 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 340.33445 1108.33347 -341.20936 -57.79244 -131.54203 -713.79642
Hartree 989.91804 1593.15569 491.32102 -45.95794 -85.51487 -463.32432
E(xc) -204.38193 -203.99226 -204.75821 0.06230 -0.16376 -0.63873
Local -1904.81150 -3263.73758 -739.56924 106.22442 210.91440 1152.93683
n-local 15.28289 14.77996 15.31144 -1.13075 0.47726 0.91253
augment 7.34515 7.05135 7.84963 0.08124 0.10587 0.75296
Kinetic 745.48727 734.19279 760.49371 -0.98527 5.78147 22.91331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2925680 -2.6835066 -3.0279653 0.5015493 0.0583420 -0.2438415
in kB -5.2752778 -4.2994535 -4.8513374 0.8035709 0.0934742 -0.3906773
external PRESSURE = -4.8086896 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.173E+03 0.635E+02 0.289E+02 -.182E+03 -.726E+02 0.190E+01 0.876E+01 0.917E+01 0.171E-03 -.848E-04 0.138E-05
-.188E+03 -.696E+02 0.113E+03 0.204E+03 0.760E+02 -.124E+03 -.163E+02 -.637E+01 0.104E+02 0.349E-03 0.193E-03 -.293E-03
0.983E+02 0.645E+02 -.215E+03 -.101E+03 -.721E+02 0.239E+03 0.251E+01 0.760E+01 -.245E+02 -.262E-03 -.382E-04 0.391E-03
0.125E+03 -.119E+03 0.783E+02 -.140E+03 0.116E+03 -.938E+02 0.150E+02 0.247E+01 0.154E+02 0.895E-04 0.241E-03 -.956E-04
0.101E+03 0.151E+03 -.131E+02 -.104E+03 -.154E+03 0.129E+02 0.251E+01 0.293E+01 0.299E+00 -.370E-03 0.680E-04 0.462E-03
-.168E+03 0.919E+02 0.340E+02 0.170E+03 -.941E+02 -.343E+02 -.249E+01 0.223E+01 0.296E+00 0.372E-03 0.558E-03 -.211E-03
0.100E+03 -.111E+03 -.129E+03 -.101E+03 0.114E+03 0.131E+03 0.692E+00 -.218E+01 -.168E+01 -.185E-04 -.227E-03 0.249E-03
-.512E+02 -.162E+03 0.728E+02 0.516E+02 0.166E+03 -.730E+02 -.253E+00 -.366E+01 0.293E+00 0.379E-03 -.195E-03 -.140E-03
0.550E+01 0.425E+02 -.290E+02 -.527E+01 -.452E+02 0.308E+02 -.250E+00 0.265E+01 -.182E+01 -.256E-04 -.673E-04 0.468E-04
0.437E+02 0.194E+02 0.292E+02 -.461E+02 -.196E+02 -.313E+02 0.233E+01 0.182E+00 0.214E+01 -.550E-04 -.134E-04 0.584E-05
-.277E+02 0.269E+02 0.401E+02 0.287E+02 -.284E+02 -.428E+02 -.104E+01 0.145E+01 0.266E+01 0.409E-04 0.281E-05 -.444E-04
-.424E+02 0.148E+02 -.287E+02 0.443E+02 -.151E+02 0.310E+02 -.201E+01 0.493E+00 -.232E+01 0.500E-04 0.243E-04 0.123E-04
0.491E+02 -.201E+02 -.124E+02 -.523E+02 0.209E+02 0.125E+02 0.311E+01 -.825E+00 -.512E-01 -.294E-04 0.283E-05 0.492E-04
-.117E+02 -.301E+02 -.454E+02 0.134E+02 0.317E+02 0.477E+02 -.168E+01 -.162E+01 -.219E+01 0.659E-05 0.412E-04 0.643E-04
-.173E+01 -.169E+02 0.130E+02 0.374E+01 0.208E+02 -.152E+02 -.205E+01 -.396E+01 0.228E+01 0.203E-04 -.129E-04 0.313E-04
0.538E+01 -.289E+02 0.467E+02 -.610E+01 0.301E+02 -.496E+02 0.829E+00 -.127E+01 0.283E+01 0.405E-04 0.283E-04 -.380E-04
-.287E+02 -.405E+02 -.188E+02 0.301E+02 0.425E+02 0.206E+02 -.144E+01 -.209E+01 -.186E+01 -.589E-05 0.268E-04 -.120E-04
0.177E+02 0.299E+01 -.907E+01 -.198E+02 -.684E+01 0.113E+02 0.207E+01 0.394E+01 -.230E+01 0.382E-04 0.312E-04 0.223E-04
-----------------------------------------------------------------------------------------------
-.349E+01 -.107E+02 -.901E+01 -.426E-13 0.480E-13 -.178E-13 0.349E+01 0.107E+02 0.900E+01 0.791E-03 0.579E-03 0.501E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71083 2.41263 4.92793 -0.087115 -0.166356 0.125304
5.98845 4.65039 4.18339 -0.107724 0.024946 0.093747
3.04502 3.48209 6.82793 0.096537 -0.074007 -0.149907
3.53844 5.43953 5.07621 0.005139 0.138386 -0.085034
3.32435 2.22406 5.78716 0.027753 -0.017257 0.040484
6.16195 3.04319 4.51678 0.059898 0.082855 -0.073504
2.90926 5.10254 6.55832 -0.018541 -0.002704 0.059442
4.95341 5.92301 4.38065 0.166939 -0.037521 0.025545
3.43859 1.00284 6.62183 -0.013706 0.005060 0.013518
2.22189 2.13845 4.79035 -0.031246 -0.025413 0.039812
6.64507 2.36892 3.28321 -0.030568 0.009609 -0.001931
7.13003 2.82082 5.64060 -0.112044 0.165844 -0.095256
1.47658 5.48586 6.57793 -0.046133 0.015360 -0.045824
3.68840 5.84697 7.57813 0.030135 -0.018462 0.148330
3.48045 8.97973 4.94238 -0.037038 -0.081447 0.031583
4.58340 6.50543 3.06441 0.112387 -0.069500 -0.021273
5.63224 6.91421 5.26683 -0.026414 -0.034362 -0.047566
3.17248 8.38448 5.28656 0.011742 0.084969 -0.057471
-----------------------------------------------------------------------------------
total drift: -0.004800 0.013334 -0.012006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2582380229 eV
energy without entropy= -91.2754913646 energy(sigma->0) = -91.26398914
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.221
2 1.236 2.966 0.005 4.207
3 1.242 2.957 0.006 4.205
4 1.239 2.969 0.005 4.213
5 0.673 0.952 0.302 1.927
6 0.670 0.951 0.306 1.928
7 0.677 0.964 0.304 1.944
8 0.673 0.950 0.299 1.923
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
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 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.738
User time (sec): 156.990
System time (sec): 0.748
Elapsed time (sec): 157.863
Maximum memory used (kb): 881112.
Average memory used (kb): N/A
Minor page faults: 149471
Major page faults: 0
Voluntary context switches: 2344