iterations/neb0_image07_iter182_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 04:58:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.239 0.495- 6 1.64 5 1.64
2 0.599 0.464 0.420- 8 1.64 6 1.65
3 0.304 0.348 0.682- 7 1.65 5 1.65
4 0.353 0.544 0.506- 7 1.65 8 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.510 0.655- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.328- 6 1.49
12 0.712 0.284 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.48
14 0.369 0.584 0.758- 7 1.49
15 0.347 0.904 0.497- 18 0.75
16 0.462 0.646 0.304- 8 1.48
17 0.560 0.691 0.526- 8 1.49
18 0.317 0.845 0.533- 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)
0.471778580 0.239076920 0.494565650
0.598988740 0.464060760 0.419632890
0.304498570 0.348203050 0.681748220
0.353258970 0.543899110 0.505672770
0.332521390 0.221449100 0.579327080
0.616056360 0.303229030 0.451182070
0.290924910 0.510098860 0.654758840
0.496129960 0.590618030 0.437027580
0.345312780 0.100088370 0.663160520
0.221832270 0.212374110 0.479816100
0.664268580 0.236208740 0.327665970
0.712354030 0.284197730 0.562941250
0.147698240 0.549092870 0.655908300
0.368762260 0.583673250 0.758077830
0.346553870 0.904099820 0.497383480
0.462396530 0.645515490 0.303556860
0.559703220 0.691485980 0.525838910
0.317046710 0.845146600 0.532793490
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)
0.47177858 0.23907692 0.49456565
0.59898874 0.46406076 0.41963289
0.30449857 0.34820305 0.68174822
0.35325897 0.54389911 0.50567277
0.33252139 0.22144910 0.57932708
0.61605636 0.30322903 0.45118207
0.29092491 0.51009886 0.65475884
0.49612996 0.59061803 0.43702758
0.34531278 0.10008837 0.66316052
0.22183227 0.21237411 0.47981610
0.66426858 0.23620874 0.32766597
0.71235403 0.28419773 0.56294125
0.14769824 0.54909287 0.65590830
0.36876226 0.58367325 0.75807783
0.34655387 0.90409982 0.49738348
0.46239653 0.64551549 0.30355686
0.55970322 0.69148598 0.52583891
0.31704671 0.84514660 0.53279349
position of ions in cartesian coordinates (Angst):
4.71778580 2.39076920 4.94565650
5.98988740 4.64060760 4.19632890
3.04498570 3.48203050 6.81748220
3.53258970 5.43899110 5.05672770
3.32521390 2.21449100 5.79327080
6.16056360 3.03229030 4.51182070
2.90924910 5.10098860 6.54758840
4.96129960 5.90618030 4.37027580
3.45312780 1.00088370 6.63160520
2.21832270 2.12374110 4.79816100
6.64268580 2.36208740 3.27665970
7.12354030 2.84197730 5.62941250
1.47698240 5.49092870 6.55908300
3.68762260 5.83673250 7.58077830
3.46553870 9.04099820 4.97383480
4.62396530 6.45515490 3.03556860
5.59703220 6.91485980 5.25838910
3.17046710 8.45146600 5.32793490
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3713395E+03 (-0.1432344E+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 = 1108.35361335
-Hartree energ DENC = -2899.68292876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17810658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00009310
eigenvalues EBANDS = -270.23420120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.33950106 eV
energy without entropy = 371.33940796 energy(sigma->0) = 371.33947003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3680909E+03 (-0.3554509E+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 = 1108.35361335
-Hartree energ DENC = -2899.68292876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17810658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00715006
eigenvalues EBANDS = -638.33218739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24857183 eV
energy without entropy = 3.24142177 energy(sigma->0) = 3.24618847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9965596E+02 (-0.9933493E+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 = 1108.35361335
-Hartree energ DENC = -2899.68292876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17810658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548526
eigenvalues EBANDS = -737.99647929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40738487 eV
energy without entropy = -96.42287013 energy(sigma->0) = -96.41254662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4659412E+01 (-0.4647407E+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 = 1108.35361335
-Hartree energ DENC = -2899.68292876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17810658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952527
eigenvalues EBANDS = -742.65993085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06679642 eV
energy without entropy = -101.08632169 energy(sigma->0) = -101.07330484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9557748E-01 (-0.9551270E-01)
number of electron 49.9999945 magnetization
augmentation part 2.6895753 magnetization
Broyden mixing:
rms(total) = 0.22634E+01 rms(broyden)= 0.22625E+01
rms(prec ) = 0.27646E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -2899.68292876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17810658
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01922147
eigenvalues EBANDS = -742.75520453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16237390 eV
energy without entropy = -101.18159537 energy(sigma->0) = -101.16878105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8590952E+01 (-0.3050342E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1237301 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11878E+01
rms(prec ) = 0.13202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3000.90177643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97652078
PAW double counting = 3150.72178429 -3089.09626940
entropy T*S EENTRO = 0.02207059
eigenvalues EBANDS = -638.28251626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57142189 eV
energy without entropy = -92.59349248 energy(sigma->0) = -92.57877875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8556943E+00 (-0.1727883E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0374363 magnetization
Broyden mixing:
rms(total) = 0.47870E+00 rms(broyden)= 0.47864E+00
rms(prec ) = 0.58225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1133 1.4407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3027.41899943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14947239
PAW double counting = 4863.99827065 -4802.49597530
entropy T*S EENTRO = 0.01924953
eigenvalues EBANDS = -612.95650995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71572759 eV
energy without entropy = -91.73497711 energy(sigma->0) = -91.72214410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3713852E+00 (-0.5280230E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0567678 magnetization
Broyden mixing:
rms(total) = 0.16345E+00 rms(broyden)= 0.16343E+00
rms(prec ) = 0.22225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2000 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3042.94112901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43426689
PAW double counting = 5626.58187061 -5565.08976422
entropy T*S EENTRO = 0.01654278
eigenvalues EBANDS = -598.33489402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34434243 eV
energy without entropy = -91.36088521 energy(sigma->0) = -91.34985669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8143328E-01 (-0.1314537E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0590984 magnetization
Broyden mixing:
rms(total) = 0.42041E-01 rms(broyden)= 0.42020E-01
rms(prec ) = 0.84729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
2.4296 1.0988 1.0988 1.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3058.70527779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43313157
PAW double counting = 5927.99344055 -5866.55536804
entropy T*S EENTRO = 0.01604474
eigenvalues EBANDS = -583.43364472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26290915 eV
energy without entropy = -91.27895389 energy(sigma->0) = -91.26825740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.8419511E-02 (-0.4222177E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0487434 magnetization
Broyden mixing:
rms(total) = 0.29437E-01 rms(broyden)= 0.29426E-01
rms(prec ) = 0.52609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.4886 2.4886 0.9585 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3068.37512012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80923891
PAW double counting = 5941.81070454 -5880.38647969
entropy T*S EENTRO = 0.01664641
eigenvalues EBANDS = -574.11824424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25448964 eV
energy without entropy = -91.27113605 energy(sigma->0) = -91.26003845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4227429E-02 (-0.1170330E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0554512 magnetization
Broyden mixing:
rms(total) = 0.13706E-01 rms(broyden)= 0.13698E-01
rms(prec ) = 0.29430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
2.7603 1.9425 1.7603 0.9658 1.1760 1.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3069.86999174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72990741
PAW double counting = 5864.20352571 -5802.73377704
entropy T*S EENTRO = 0.01683098
eigenvalues EBANDS = -572.59397692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25871707 eV
energy without entropy = -91.27554805 energy(sigma->0) = -91.26432740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2874530E-02 (-0.2548733E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0550806 magnetization
Broyden mixing:
rms(total) = 0.93207E-02 rms(broyden)= 0.93199E-02
rms(prec ) = 0.18607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
3.6373 2.5595 2.0268 0.9744 1.0153 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3072.76380411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83071788
PAW double counting = 5883.53886896 -5822.06885751
entropy T*S EENTRO = 0.01673220
eigenvalues EBANDS = -569.80401358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26159160 eV
energy without entropy = -91.27832380 energy(sigma->0) = -91.26716900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3868682E-02 (-0.1417620E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0540141 magnetization
Broyden mixing:
rms(total) = 0.51599E-02 rms(broyden)= 0.51581E-02
rms(prec ) = 0.95379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
3.7744 2.4732 2.1101 0.9355 1.1468 1.1468 1.1836 1.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3074.46342654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83947035
PAW double counting = 5876.95495417 -5815.48102663
entropy T*S EENTRO = 0.01676879
eigenvalues EBANDS = -568.12096497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26546028 eV
energy without entropy = -91.28222907 energy(sigma->0) = -91.27104988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2890989E-02 (-0.5834129E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0543310 magnetization
Broyden mixing:
rms(total) = 0.34637E-02 rms(broyden)= 0.34619E-02
rms(prec ) = 0.62127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
5.1330 2.4878 2.4878 0.9027 1.2388 1.2388 1.0597 1.1309 1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3074.87948247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84129469
PAW double counting = 5881.75332406 -5820.28035146
entropy T*S EENTRO = 0.01698842
eigenvalues EBANDS = -567.70888906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26835127 eV
energy without entropy = -91.28533970 energy(sigma->0) = -91.27401408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1733468E-02 (-0.3241726E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0532444 magnetization
Broyden mixing:
rms(total) = 0.32829E-02 rms(broyden)= 0.32816E-02
rms(prec ) = 0.48140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
5.7220 2.7026 2.2547 1.8108 1.1171 1.1171 0.9295 0.9295 1.0357 1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.31685967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85345476
PAW double counting = 5887.72358039 -5826.25431113
entropy T*S EENTRO = 0.01697942
eigenvalues EBANDS = -567.28169305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27008474 eV
energy without entropy = -91.28706416 energy(sigma->0) = -91.27574455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1048904E-02 (-0.1634647E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0535142 magnetization
Broyden mixing:
rms(total) = 0.13982E-02 rms(broyden)= 0.13971E-02
rms(prec ) = 0.24112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
6.7826 3.1164 2.5365 2.0005 1.1719 1.1719 1.1879 0.9591 0.9591 1.0315
1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.23484184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84301351
PAW double counting = 5883.51325512 -5822.04269523
entropy T*S EENTRO = 0.01690977
eigenvalues EBANDS = -567.35553951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27113364 eV
energy without entropy = -91.28804342 energy(sigma->0) = -91.27677023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.7679720E-03 (-0.9194160E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0539415 magnetization
Broyden mixing:
rms(total) = 0.12177E-02 rms(broyden)= 0.12173E-02
rms(prec ) = 0.16599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9815
6.9529 3.3239 2.3631 2.3631 1.0658 1.0658 1.3545 1.1263 1.1263 0.9291
1.0539 1.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.17965882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83842788
PAW double counting = 5882.08650427 -5820.61498038
entropy T*S EENTRO = 0.01690463
eigenvalues EBANDS = -567.40786375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27190161 eV
energy without entropy = -91.28880624 energy(sigma->0) = -91.27753649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2492163E-03 (-0.2824024E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0539659 magnetization
Broyden mixing:
rms(total) = 0.73476E-03 rms(broyden)= 0.73437E-03
rms(prec ) = 0.97882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0745
7.3729 4.1204 2.5808 2.5808 1.7719 1.0600 1.0600 1.1772 1.1772 1.1127
1.1127 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.14904374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83651193
PAW double counting = 5881.34956457 -5819.87770772
entropy T*S EENTRO = 0.01693691
eigenvalues EBANDS = -567.43717733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27215083 eV
energy without entropy = -91.28908775 energy(sigma->0) = -91.27779647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1250537E-03 (-0.1639980E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0538170 magnetization
Broyden mixing:
rms(total) = 0.42005E-03 rms(broyden)= 0.41987E-03
rms(prec ) = 0.54455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
7.6337 4.3251 2.6820 2.3451 1.9315 1.0828 1.0828 1.1498 1.1498 1.0611
1.0611 0.9316 0.9184 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.16452912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83811599
PAW double counting = 5882.27551222 -5820.80387028
entropy T*S EENTRO = 0.01692808
eigenvalues EBANDS = -567.42319731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27227588 eV
energy without entropy = -91.28920397 energy(sigma->0) = -91.27791858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1257894E-04 (-0.4025411E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0537163 magnetization
Broyden mixing:
rms(total) = 0.20367E-03 rms(broyden)= 0.20344E-03
rms(prec ) = 0.29416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
7.7015 4.5555 2.6774 2.4751 1.9294 1.1467 1.1467 1.1701 1.1701 1.1605
1.1605 1.0791 0.9593 0.9593 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.17297472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83880460
PAW double counting = 5882.58680466 -5821.11532261
entropy T*S EENTRO = 0.01691933
eigenvalues EBANDS = -567.41528427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27228846 eV
energy without entropy = -91.28920780 energy(sigma->0) = -91.27792824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2656768E-04 (-0.4053952E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0537441 magnetization
Broyden mixing:
rms(total) = 0.14394E-03 rms(broyden)= 0.14381E-03
rms(prec ) = 0.19305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0282
7.9414 4.8232 2.7365 2.7365 1.9533 1.9533 1.1060 1.1060 1.1364 1.1364
1.1129 1.1129 0.9154 0.9154 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.16181754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83822421
PAW double counting = 5882.21994730 -5820.74840189
entropy T*S EENTRO = 0.01691747
eigenvalues EBANDS = -567.42594912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27231503 eV
energy without entropy = -91.28923250 energy(sigma->0) = -91.27795419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7918499E-05 (-0.1469992E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0537441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.35361335
-Hartree energ DENC = -3075.16246346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83824302
PAW double counting = 5882.30955139 -5820.83805116
entropy T*S EENTRO = 0.01691873
eigenvalues EBANDS = -567.42528601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27232295 eV
energy without entropy = -91.28924168 energy(sigma->0) = -91.27796253
--------------------------------------------------------------------------------------------------------
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 -79.7351 2 -79.7316 3 -79.6911 4 -79.7317 5 -93.1360
6 -93.1835 7 -93.1665 8 -93.1402 9 -39.6819 10 -39.6380
11 -39.7115 12 -39.6844 13 -39.7614 14 -39.7575 15 -40.5785
16 -39.7141 17 -39.6687 18 -40.5783
E-fermi : -5.7440 XC(G=0): -2.5767 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3626 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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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 -0.023 -0.020 -0.003 0.029 0.025 0.004
-16.775 20.585 0.029 0.026 0.004 -0.037 -0.032 -0.005
-0.023 0.029 -10.246 0.013 -0.040 12.656 -0.017 0.053
-0.020 0.026 0.013 -10.257 0.063 -0.017 12.671 -0.084
-0.003 0.004 -0.040 0.063 -10.365 0.053 -0.084 12.815
0.029 -0.037 12.656 -0.017 0.053 -15.552 0.022 -0.071
0.025 -0.032 -0.017 12.671 -0.084 0.022 -15.572 0.113
0.004 -0.005 0.053 -0.084 12.815 -0.071 0.113 -15.766
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.081 0.069 0.010 0.033 0.028 0.004
0.584 0.140 0.074 0.065 0.010 0.015 0.013 0.002
0.081 0.074 2.254 -0.034 0.081 0.267 -0.019 0.054
0.069 0.065 -0.034 2.292 -0.121 -0.019 0.286 -0.085
0.010 0.010 0.081 -0.121 2.500 0.054 -0.085 0.431
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0.004 0.002 0.054 -0.085 0.431 0.015 -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 343.13397 1112.85376 -347.63625 -62.60014 -132.62721 -710.22059
Hartree 993.13393 1595.32650 486.70748 -47.62752 -87.63723 -460.82956
E(xc) -204.46624 -204.09102 -204.85215 0.07051 -0.16964 -0.64079
Local -1910.89401 -3269.96349 -728.98996 112.27785 213.99107 1147.00383
n-local 15.08798 14.95641 15.49516 -1.34436 0.74021 0.95318
augment 7.36431 7.02527 7.85681 0.09836 0.08421 0.75569
Kinetic 746.09501 734.46318 760.87450 -0.74057 5.54427 23.00018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0119858 -1.8963448 -3.0113532 0.1341280 -0.0743303 0.0219494
in kB -4.8257354 -3.0382806 -4.8247218 0.2148969 -0.1190903 0.0351668
external PRESSURE = -4.2295793 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.173E+03 0.610E+02 0.320E+02 -.183E+03 -.692E+02 0.136E+01 0.930E+01 0.822E+01 0.152E-03 -.123E-03 0.270E-04
-.189E+03 -.687E+02 0.110E+03 0.205E+03 0.748E+02 -.120E+03 -.166E+02 -.622E+01 0.958E+01 0.276E-03 0.228E-03 -.272E-03
0.991E+02 0.624E+02 -.214E+03 -.102E+03 -.698E+02 0.238E+03 0.248E+01 0.732E+01 -.243E+02 -.216E-03 0.134E-03 -.992E-04
0.126E+03 -.119E+03 0.805E+02 -.142E+03 0.117E+03 -.961E+02 0.154E+02 0.206E+01 0.156E+02 -.601E-04 0.272E-03 -.198E-04
0.103E+03 0.151E+03 -.134E+02 -.105E+03 -.154E+03 0.133E+02 0.229E+01 0.293E+01 0.129E+00 -.513E-03 -.411E-03 0.154E-03
-.165E+03 0.929E+02 0.374E+02 0.168E+03 -.948E+02 -.374E+02 -.298E+01 0.195E+01 -.932E-01 0.567E-03 0.793E-03 -.315E-03
0.993E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.129E+03 0.864E+00 -.199E+01 -.179E+01 -.475E-04 0.472E-03 -.111E-04
-.500E+02 -.163E+03 0.729E+02 0.505E+02 0.166E+03 -.734E+02 -.636E+00 -.337E+01 0.506E+00 0.319E-03 -.330E-03 -.989E-04
0.523E+01 0.424E+02 -.296E+02 -.499E+01 -.451E+02 0.314E+02 -.293E+00 0.266E+01 -.183E+01 -.339E-04 -.921E-04 0.259E-04
0.437E+02 0.194E+02 0.290E+02 -.460E+02 -.196E+02 -.311E+02 0.233E+01 0.188E+00 0.212E+01 -.514E-04 -.260E-04 0.362E-05
-.275E+02 0.268E+02 0.403E+02 0.285E+02 -.282E+02 -.429E+02 -.105E+01 0.144E+01 0.267E+01 0.404E-04 0.126E-04 -.381E-04
-.430E+02 0.143E+02 -.291E+02 0.451E+02 -.147E+02 0.315E+02 -.205E+01 0.421E+00 -.238E+01 0.489E-04 0.337E-04 0.393E-05
0.490E+02 -.202E+02 -.122E+02 -.522E+02 0.211E+02 0.122E+02 0.310E+01 -.840E+00 -.273E-01 -.439E-05 0.273E-04 0.350E-04
-.116E+02 -.299E+02 -.453E+02 0.133E+02 0.314E+02 0.476E+02 -.166E+01 -.157E+01 -.220E+01 -.539E-05 0.681E-04 0.409E-04
-.146E+01 -.153E+02 0.133E+02 0.350E+01 0.193E+02 -.158E+02 -.200E+01 -.400E+01 0.240E+01 0.133E-04 -.247E-04 0.376E-04
0.472E+01 -.284E+02 0.474E+02 -.542E+01 0.296E+02 -.504E+02 0.755E+00 -.120E+01 0.290E+01 0.331E-04 0.137E-04 -.203E-04
-.280E+02 -.410E+02 -.187E+02 0.294E+02 0.432E+02 0.206E+02 -.135E+01 -.216E+01 -.190E+01 -.267E-04 0.105E-04 -.148E-04
0.172E+02 0.477E+01 -.971E+01 -.192E+02 -.882E+01 0.121E+02 0.202E+01 0.399E+01 -.241E+01 0.379E-04 0.264E-04 0.219E-04
-----------------------------------------------------------------------------------------------
-.200E+01 -.109E+02 -.719E+01 0.782E-13 -.586E-13 -.117E-12 0.199E+01 0.109E+02 0.719E+01 0.530E-03 0.108E-02 -.539E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71779 2.39077 4.94566 0.037085 -0.086551 -0.023266
5.98989 4.64061 4.19633 0.036592 -0.148156 0.036550
3.04499 3.48203 6.81748 0.072409 -0.058412 -0.089895
3.53259 5.43899 5.05673 0.009189 0.089706 0.042664
3.32521 2.21449 5.79327 0.002579 -0.027708 0.005879
6.16056 3.03229 4.51182 -0.066108 0.062032 -0.010492
2.90925 5.10099 6.54759 0.029362 0.089562 -0.060956
4.96130 5.90618 4.37028 -0.156350 0.113897 0.043322
3.45313 1.00088 6.63161 -0.056278 -0.025335 0.059692
2.21832 2.12374 4.79816 0.010228 -0.037825 0.053532
6.64269 2.36209 3.27666 -0.048530 -0.002195 -0.012513
7.12354 2.84198 5.62941 0.037731 0.061041 0.025894
1.47698 5.49093 6.55908 -0.025859 -0.000419 -0.025987
3.68762 5.83673 7.58078 0.001063 -0.035222 0.062420
3.46554 9.04100 4.97383 0.031633 0.041742 -0.051432
4.62397 6.45515 3.03557 0.053051 0.004422 -0.062294
5.59703 6.91486 5.25839 0.084881 0.020694 -0.009946
3.17047 8.45147 5.32793 -0.052678 -0.061272 0.016830
-----------------------------------------------------------------------------------
total drift: -0.009732 0.022038 -0.003517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2723229501 eV
energy without entropy= -91.2892416824 energy(sigma->0) = -91.27796253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
3 1.241 2.960 0.006 4.207
4 1.239 2.964 0.005 4.208
5 0.673 0.955 0.304 1.932
6 0.671 0.954 0.307 1.933
7 0.676 0.960 0.301 1.938
8 0.674 0.958 0.305 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.252
User time (sec): 158.484
System time (sec): 0.768
Elapsed time (sec): 159.368
Maximum memory used (kb): 888688.
Average memory used (kb): N/A
Minor page faults: 159479
Major page faults: 0
Voluntary context switches: 2449