./iterations/neb0_image09_iter83_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 00:20:53
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 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.355 0.676- 5 1.65 7 1.65
4 0.369 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.49
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472416160 0.213479380 0.494902450
0.559934740 0.451956270 0.401378680
0.328400560 0.354549450 0.675730220
0.368620040 0.584705760 0.538167620
0.335911900 0.216479470 0.586440000
0.603131650 0.299370470 0.444972210
0.296723520 0.516054600 0.669477490
0.506863850 0.599288070 0.451019410
0.339729270 0.101970440 0.680955730
0.218333950 0.209352210 0.495159830
0.659103420 0.232541050 0.324975130
0.701740920 0.305630210 0.556640560
0.150385940 0.538026000 0.656011540
0.351302720 0.575896180 0.794083150
0.323426650 0.878647800 0.413922110
0.475714180 0.678873200 0.329727580
0.611558760 0.663641450 0.535616640
0.306787930 0.852055920 0.481877610
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)
0.47241616 0.21347938 0.49490245
0.55993474 0.45195627 0.40137868
0.32840056 0.35454945 0.67573022
0.36862004 0.58470576 0.53816762
0.33591190 0.21647947 0.58644000
0.60313165 0.29937047 0.44497221
0.29672352 0.51605460 0.66947749
0.50686385 0.59928807 0.45101941
0.33972927 0.10197044 0.68095573
0.21833395 0.20935221 0.49515983
0.65910342 0.23254105 0.32497513
0.70174092 0.30563021 0.55664056
0.15038594 0.53802600 0.65601154
0.35130272 0.57589618 0.79408315
0.32342665 0.87864780 0.41392211
0.47571418 0.67887320 0.32972758
0.61155876 0.66364145 0.53561664
0.30678793 0.85205592 0.48187761
position of ions in cartesian coordinates (Angst):
4.72416160 2.13479380 4.94902450
5.59934740 4.51956270 4.01378680
3.28400560 3.54549450 6.75730220
3.68620040 5.84705760 5.38167620
3.35911900 2.16479470 5.86440000
6.03131650 2.99370470 4.44972210
2.96723520 5.16054600 6.69477490
5.06863850 5.99288070 4.51019410
3.39729270 1.01970440 6.80955730
2.18333950 2.09352210 4.95159830
6.59103420 2.32541050 3.24975130
7.01740920 3.05630210 5.56640560
1.50385940 5.38026000 6.56011540
3.51302720 5.75896180 7.94083150
3.23426650 8.78647800 4.13922110
4.75714180 6.78873200 3.29727580
6.11558760 6.63641450 5.35616640
3.06787930 8.52055920 4.81877610
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3747058E+03 (-0.1428138E+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 = 1078.74953852
-Hartree energ DENC = -2870.08436206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09013088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01751689
eigenvalues EBANDS = -266.79189008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.70575213 eV
energy without entropy = 374.68823524 energy(sigma->0) = 374.69991317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721794E+03 (-0.3598119E+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 = 1078.74953852
-Hartree energ DENC = -2870.08436206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09013088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00520278
eigenvalues EBANDS = -638.95896621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.52636189 eV
energy without entropy = 2.52115912 energy(sigma->0) = 2.52462763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9928218E+02 (-0.9894424E+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 = 1078.74953852
-Hartree energ DENC = -2870.08436206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09013088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443662
eigenvalues EBANDS = -738.25037707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75581512 eV
energy without entropy = -96.77025174 energy(sigma->0) = -96.76062732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4482448E+01 (-0.4473186E+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 = 1078.74953852
-Hartree energ DENC = -2870.08436206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09013088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857982
eigenvalues EBANDS = -742.73696811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23826296 eV
energy without entropy = -101.25684278 energy(sigma->0) = -101.24445624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8892639E-01 (-0.8888775E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6987308 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27726E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -2870.08436206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09013088
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01825398
eigenvalues EBANDS = -742.82556866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32718935 eV
energy without entropy = -101.34544333 energy(sigma->0) = -101.33327401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8657378E+01 (-0.3085812E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1303369 magnetization
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11899E+01
rms(prec ) = 0.13228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -2972.03440474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91988319
PAW double counting = 3155.91360737 -3094.30301848
entropy T*S EENTRO = 0.01685050
eigenvalues EBANDS = -637.56741904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66981149 eV
energy without entropy = -92.68666199 energy(sigma->0) = -92.67542833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8688501E+00 (-0.1716247E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0443193 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1130 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -2998.47197413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09931078
PAW double counting = 4872.28326968 -4810.79769955
entropy T*S EENTRO = 0.01503697
eigenvalues EBANDS = -612.31359483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80096137 eV
energy without entropy = -91.81599834 energy(sigma->0) = -91.80597370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3775202E+00 (-0.5443077E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0632032 magnetization
Broyden mixing:
rms(total) = 0.16296E+00 rms(broyden)= 0.16294E+00
rms(prec ) = 0.22239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1949 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3014.16336321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40261520
PAW double counting = 5641.84251548 -5580.36809300
entropy T*S EENTRO = 0.01393470
eigenvalues EBANDS = -597.53574005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42344117 eV
energy without entropy = -91.43737588 energy(sigma->0) = -91.42808607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8248680E-01 (-0.1315390E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0655249 magnetization
Broyden mixing:
rms(total) = 0.42428E-01 rms(broyden)= 0.42406E-01
rms(prec ) = 0.86028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
2.4453 1.0973 1.0973 1.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3029.97299968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40520941
PAW double counting = 5943.22209017 -5881.80009069
entropy T*S EENTRO = 0.01390232
eigenvalues EBANDS = -582.59375562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34095438 eV
energy without entropy = -91.35485670 energy(sigma->0) = -91.34558848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8903149E-02 (-0.4644440E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0547075 magnetization
Broyden mixing:
rms(total) = 0.30558E-01 rms(broyden)= 0.30546E-01
rms(prec ) = 0.53604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.4897 2.4897 0.9528 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3040.05222906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79866019
PAW double counting = 5955.85196719 -5894.44527089
entropy T*S EENTRO = 0.01421113
eigenvalues EBANDS = -572.88407950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33205123 eV
energy without entropy = -91.34626236 energy(sigma->0) = -91.33678827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4503915E-02 (-0.1354462E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0623109 magnetization
Broyden mixing:
rms(total) = 0.14687E-01 rms(broyden)= 0.14679E-01
rms(prec ) = 0.30185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.8204 1.9625 1.9625 0.9502 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3041.18308425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69753029
PAW double counting = 5872.76226202 -5811.30701883
entropy T*S EENTRO = 0.01414355
eigenvalues EBANDS = -571.70507762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33655514 eV
energy without entropy = -91.35069869 energy(sigma->0) = -91.34126966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2911497E-02 (-0.3046672E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0626420 magnetization
Broyden mixing:
rms(total) = 0.11571E-01 rms(broyden)= 0.11570E-01
rms(prec ) = 0.19681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7927
3.6735 2.5630 2.0103 0.9733 1.0271 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3044.26909656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80020714
PAW double counting = 5891.16573233 -5829.70812239
entropy T*S EENTRO = 0.01410816
eigenvalues EBANDS = -568.72698503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33946664 eV
energy without entropy = -91.35357480 energy(sigma->0) = -91.34416936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3880486E-02 (-0.1722081E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0597566 magnetization
Broyden mixing:
rms(total) = 0.44006E-02 rms(broyden)= 0.43964E-02
rms(prec ) = 0.87481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
4.5336 2.5636 2.1810 1.5030 0.9636 1.0100 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3045.92760572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81803407
PAW double counting = 5893.27771104 -5831.82199544
entropy T*S EENTRO = 0.01416150
eigenvalues EBANDS = -567.08834228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34334713 eV
energy without entropy = -91.35750862 energy(sigma->0) = -91.34806762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3390310E-02 (-0.5589032E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0596076 magnetization
Broyden mixing:
rms(total) = 0.33165E-02 rms(broyden)= 0.33148E-02
rms(prec ) = 0.53697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9386
5.5594 2.6677 2.3871 1.5728 0.9175 1.0838 1.0838 1.0876 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.50694300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82337018
PAW double counting = 5899.31451320 -5837.85929914
entropy T*S EENTRO = 0.01419322
eigenvalues EBANDS = -566.51726162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34673744 eV
energy without entropy = -91.36093066 energy(sigma->0) = -91.35146851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1536424E-02 (-0.1458922E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0591049 magnetization
Broyden mixing:
rms(total) = 0.34513E-02 rms(broyden)= 0.34509E-02
rms(prec ) = 0.47491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.2173 2.7772 2.3414 1.9936 1.2210 1.2210 0.9575 0.9575 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.72275192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82853943
PAW double counting = 5900.43651671 -5838.98311128
entropy T*S EENTRO = 0.01417798
eigenvalues EBANDS = -566.30633451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34827386 eV
energy without entropy = -91.36245184 energy(sigma->0) = -91.35299985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1257533E-02 (-0.3513116E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0604141 magnetization
Broyden mixing:
rms(total) = 0.20446E-02 rms(broyden)= 0.20422E-02
rms(prec ) = 0.27687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
6.9152 3.2424 2.5327 1.9912 1.1522 1.1522 1.1882 0.9568 0.9568 1.0503
1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.51295268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81164041
PAW double counting = 5891.90535430 -5830.44861877
entropy T*S EENTRO = 0.01415140
eigenvalues EBANDS = -566.50379576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34953139 eV
energy without entropy = -91.36368279 energy(sigma->0) = -91.35424853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2441853E-03 (-0.4781334E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0603143 magnetization
Broyden mixing:
rms(total) = 0.12511E-02 rms(broyden)= 0.12509E-02
rms(prec ) = 0.16408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
7.0813 3.4172 2.5687 2.2389 1.5375 1.1291 1.1291 1.1124 1.1124 0.9051
0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.54740246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81349261
PAW double counting = 5893.99064769 -5832.53480917
entropy T*S EENTRO = 0.01416997
eigenvalues EBANDS = -566.47056394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34977558 eV
energy without entropy = -91.36394555 energy(sigma->0) = -91.35449890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2647798E-03 (-0.4891823E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0602506 magnetization
Broyden mixing:
rms(total) = 0.10776E-02 rms(broyden)= 0.10771E-02
rms(prec ) = 0.13385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0334
7.3716 4.1296 2.6060 2.4021 1.8240 1.1433 1.1433 1.0630 1.0630 0.9128
0.9128 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.50365689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81148959
PAW double counting = 5893.66573462 -5832.20966627
entropy T*S EENTRO = 0.01417659
eigenvalues EBANDS = -566.51280772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35004036 eV
energy without entropy = -91.36421695 energy(sigma->0) = -91.35476589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6322764E-04 (-0.7184038E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0601019 magnetization
Broyden mixing:
rms(total) = 0.52799E-03 rms(broyden)= 0.52787E-03
rms(prec ) = 0.68079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0175
7.5871 4.2749 2.6843 2.3912 1.8914 1.0629 1.0629 1.1627 1.1627 1.0671
1.0671 0.9373 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.51569172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81261502
PAW double counting = 5894.53554028 -5833.07989185
entropy T*S EENTRO = 0.01417281
eigenvalues EBANDS = -566.50153783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35010358 eV
energy without entropy = -91.36427640 energy(sigma->0) = -91.35482786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3430428E-04 (-0.1324508E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0599662 magnetization
Broyden mixing:
rms(total) = 0.32430E-03 rms(broyden)= 0.32357E-03
rms(prec ) = 0.43238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0423
7.8127 4.6176 2.6916 2.6916 1.8299 1.8299 1.0077 1.0077 1.1352 1.1352
1.0742 1.0742 0.9164 0.9164 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.52678789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81339298
PAW double counting = 5894.79083350 -5833.33535235
entropy T*S EENTRO = 0.01416640
eigenvalues EBANDS = -566.49108024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35013789 eV
energy without entropy = -91.36430428 energy(sigma->0) = -91.35486002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2114238E-04 (-0.3288397E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0599848 magnetization
Broyden mixing:
rms(total) = 0.27958E-03 rms(broyden)= 0.27955E-03
rms(prec ) = 0.35069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0389
7.9344 4.8909 2.8943 2.6657 2.1336 1.8403 1.0258 1.0258 1.1723 1.1723
1.0727 1.0727 0.9311 0.9311 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.51814678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81289605
PAW double counting = 5894.96284232 -5833.50731291
entropy T*S EENTRO = 0.01416799
eigenvalues EBANDS = -566.49929541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35015903 eV
energy without entropy = -91.36432702 energy(sigma->0) = -91.35488169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3860063E-05 (-0.1071609E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0599848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74953852
-Hartree energ DENC = -3046.52180585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81313496
PAW double counting = 5895.08720887 -5833.63171305
entropy T*S EENTRO = 0.01416973
eigenvalues EBANDS = -566.49584727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35016289 eV
energy without entropy = -91.36433262 energy(sigma->0) = -91.35488614
--------------------------------------------------------------------------------------------------------
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 -79.6787 2 -79.6969 3 -79.7390 4 -79.7375 5 -93.1428
6 -93.1247 7 -93.1837 8 -93.1244 9 -39.6838 10 -39.6535
11 -39.6885 12 -39.6367 13 -39.7304 14 -39.7246 15 -40.4004
16 -39.6660 17 -39.6527 18 -40.4098
E-fermi : -5.7253 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.678 -16.760 -0.042 -0.020 0.002 0.053 0.025 -0.003
-16.760 20.565 0.054 0.025 -0.003 -0.068 -0.032 0.004
-0.042 0.054 -10.246 0.013 -0.037 12.657 -0.017 0.049
-0.020 0.025 0.013 -10.253 0.066 -0.017 12.665 -0.088
0.002 -0.003 -0.037 0.066 -10.340 0.049 -0.088 12.782
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.148 0.068 -0.009 0.060 0.028 -0.004
0.575 0.140 0.137 0.065 -0.008 0.027 0.013 -0.002
0.148 0.137 2.265 -0.029 0.073 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 80.13275 1253.34141 -254.72674 -77.93945 -63.22219 -727.64675
Hartree 788.55949 1703.14654 554.81061 -57.75931 -42.05573 -470.97499
E(xc) -204.63030 -204.03250 -204.70023 -0.05011 -0.09905 -0.63472
Local -1449.38553 -3516.76486 -885.02236 134.83181 101.61214 1173.89570
n-local 15.34688 14.37183 14.87071 -0.03539 0.20038 0.70468
augment 7.61303 6.97266 7.88278 0.04516 0.07629 0.78678
Kinetic 752.04840 732.75096 756.25209 0.84400 3.55598 23.62239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7822339 -2.6809041 -3.1000911 -0.0632858 0.0678164 -0.2469144
in kB -4.4576320 -4.2952838 -4.9668957 -0.1013950 0.1086539 -0.3956006
external PRESSURE = -4.5732705 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.189E+03 0.579E+02 0.366E+02 -.206E+03 -.661E+02 -.106E+01 0.173E+02 0.819E+01 0.544E-04 0.179E-03 0.148E-03
-.118E+03 -.405E+02 0.168E+03 0.120E+03 0.413E+02 -.186E+03 -.179E+01 -.904E+00 0.186E+02 0.140E-03 0.217E-03 -.419E-03
0.720E+02 0.535E+02 -.190E+03 -.673E+02 -.581E+02 0.209E+03 -.474E+01 0.466E+01 -.188E+02 -.333E-04 -.634E-04 0.469E-03
0.968E+02 -.156E+03 0.202E+02 -.110E+03 0.167E+03 -.288E+02 0.133E+02 -.104E+02 0.877E+01 0.194E-04 0.970E-04 0.356E-04
0.113E+03 0.141E+03 -.253E+02 -.116E+03 -.143E+03 0.253E+02 0.255E+01 0.223E+01 -.313E-01 -.304E-03 0.364E-03 0.529E-03
-.169E+03 0.765E+02 0.412E+02 0.172E+03 -.776E+02 -.410E+02 -.329E+01 0.115E+01 -.171E+00 0.159E-03 0.597E-03 -.243E-03
0.111E+03 -.889E+02 -.129E+03 -.112E+03 0.905E+02 0.132E+03 0.186E+01 -.166E+01 -.233E+01 0.142E-03 -.389E-03 0.735E-04
-.818E+02 -.152E+03 0.585E+02 0.834E+02 0.155E+03 -.590E+02 -.156E+01 -.285E+01 0.450E+00 0.651E-04 -.358E-03 -.124E-03
0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.345E+02 -.858E-01 0.247E+01 -.204E+01 -.402E-04 -.236E-04 0.514E-04
0.458E+02 0.168E+02 0.250E+02 -.483E+02 -.170E+02 -.269E+02 0.249E+01 0.163E+00 0.194E+01 -.447E-04 0.106E-04 0.286E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.262E+01 0.324E-04 0.126E-04 -.602E-04
-.459E+02 0.734E+01 -.283E+02 0.480E+02 -.720E+01 0.306E+02 -.208E+01 -.119E+00 -.235E+01 0.400E-04 0.394E-04 0.269E-04
0.515E+02 -.144E+02 -.864E+01 -.546E+02 0.149E+02 0.834E+01 0.315E+01 -.473E+00 0.293E+00 -.193E-04 -.269E-04 0.466E-04
-.510E+01 -.248E+02 -.485E+02 0.627E+01 0.261E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.101E-04 -.178E-05 0.431E-04
0.521E+01 -.128E+02 0.287E+02 -.409E+01 0.147E+02 -.334E+02 -.112E+01 -.179E+01 0.463E+01 0.282E-04 -.101E-04 0.413E-04
0.815E+00 -.321E+02 0.429E+02 -.147E+01 0.338E+02 -.455E+02 0.687E+00 -.173E+01 0.264E+01 0.244E-04 0.164E-04 -.408E-04
-.400E+02 -.319E+02 -.193E+02 0.422E+02 0.332E+02 0.210E+02 -.220E+01 -.136E+01 -.177E+01 -.243E-05 -.203E-05 0.106E-05
0.162E+02 -.389E+01 -.128E+02 -.174E+02 0.206E+01 0.175E+02 0.115E+01 0.183E+01 -.461E+01 0.429E-04 0.189E-04 -.106E-04
-----------------------------------------------------------------------------------------------
-.485E+01 -.866E+01 -.134E+02 -.249E-13 -.125E-12 -.135E-12 0.483E+01 0.863E+01 0.134E+02 0.314E-03 0.677E-03 0.597E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72416 2.13479 4.94902 -0.050669 -0.020186 0.018112
5.59935 4.51956 4.01379 0.052966 -0.046449 0.005133
3.28401 3.54549 6.75730 -0.012347 0.067124 0.010546
3.68620 5.84706 5.38168 -0.139854 -0.061008 0.172739
3.35912 2.16479 5.86440 0.004903 -0.059960 -0.035190
6.03132 2.99370 4.44972 0.000869 0.028300 -0.015068
2.96724 5.16055 6.69477 0.047891 -0.038767 -0.066083
5.06864 5.99288 4.51019 0.087291 0.030928 -0.090868
3.39729 1.01970 6.80956 0.007556 0.011033 -0.000503
2.18334 2.09352 4.95160 0.005746 -0.000250 0.008334
6.59103 2.32541 3.24975 -0.005449 -0.018026 -0.003122
7.01741 3.05630 5.56641 0.016258 0.023036 -0.009978
1.50386 5.38026 6.56012 -0.013277 0.012029 -0.004976
3.51303 5.75896 7.94083 0.004445 0.012558 0.010595
3.23427 8.78648 4.13922 0.007039 0.085322 -0.073913
4.75714 6.78873 3.29728 0.031944 -0.022842 0.011299
6.11559 6.63641 5.35617 -0.004619 -0.006269 -0.011356
3.06788 8.52056 4.81878 -0.040693 0.003428 0.074298
-----------------------------------------------------------------------------------
total drift: -0.017712 -0.027733 -0.008045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3501628914 eV
energy without entropy= -91.3643326223 energy(sigma->0) = -91.35488614
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.306 1.935
7 0.673 0.955 0.303 1.931
8 0.673 0.958 0.307 1.938
9 0.152 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 0.152 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 0.158 0.001 0.000 0.159
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 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.134
User time (sec): 157.326
System time (sec): 0.808
Elapsed time (sec): 158.691
Maximum memory used (kb): 891504.
Average memory used (kb): N/A
Minor page faults: 159426
Major page faults: 0
Voluntary context switches: 4353