./iterations/neb0_image09_iter87_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 00:32:05
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- 5 1.64 6 1.64
2 0.560 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.355 0.676- 7 1.65 5 1.65
4 0.368 0.585 0.539- 7 1.64 8 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- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
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 0.535- 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)
0.472313530 0.213443780 0.494928000
0.560282440 0.452006860 0.401146180
0.328290780 0.354508460 0.676028200
0.368395660 0.584508020 0.538630950
0.335842180 0.216356030 0.586309810
0.603130910 0.299470510 0.444954580
0.296808520 0.515969320 0.669415740
0.506982240 0.599325420 0.450904700
0.339686980 0.101863950 0.680859670
0.218250740 0.209439720 0.494928810
0.659129150 0.232571660 0.324993690
0.701817530 0.305606020 0.556637240
0.150312740 0.538052150 0.656101380
0.351353870 0.575787990 0.794175970
0.323377640 0.878976640 0.414020040
0.475835090 0.678944130 0.329731080
0.611667300 0.663620290 0.535442300
0.306608850 0.852066990 0.481849620
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)
0.47231353 0.21344378 0.49492800
0.56028244 0.45200686 0.40114618
0.32829078 0.35450846 0.67602820
0.36839566 0.58450802 0.53863095
0.33584218 0.21635603 0.58630981
0.60313091 0.29947051 0.44495458
0.29680852 0.51596932 0.66941574
0.50698224 0.59932542 0.45090470
0.33968698 0.10186395 0.68085967
0.21825074 0.20943972 0.49492881
0.65912915 0.23257166 0.32499369
0.70181753 0.30560602 0.55663724
0.15031274 0.53805215 0.65610138
0.35135387 0.57578799 0.79417597
0.32337764 0.87897664 0.41402004
0.47583509 0.67894413 0.32973108
0.61166730 0.66362029 0.53544230
0.30660885 0.85206699 0.48184962
position of ions in cartesian coordinates (Angst):
4.72313530 2.13443780 4.94928000
5.60282440 4.52006860 4.01146180
3.28290780 3.54508460 6.76028200
3.68395660 5.84508020 5.38630950
3.35842180 2.16356030 5.86309810
6.03130910 2.99470510 4.44954580
2.96808520 5.15969320 6.69415740
5.06982240 5.99325420 4.50904700
3.39686980 1.01863950 6.80859670
2.18250740 2.09439720 4.94928810
6.59129150 2.32571660 3.24993690
7.01817530 3.05606020 5.56637240
1.50312740 5.38052150 6.56101380
3.51353870 5.75787990 7.94175970
3.23377640 8.78976640 4.14020040
4.75835090 6.78944130 3.29731080
6.11667300 6.63620290 5.35442300
3.06608850 8.52066990 4.81849620
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3745655E+03 (-0.1428061E+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 = 1076.96323736
-Hartree energ DENC = -2868.48774716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08053890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773448
eigenvalues EBANDS = -266.73310565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.56547593 eV
energy without entropy = 374.54774145 energy(sigma->0) = 374.55956444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720551E+03 (-0.3597027E+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 = 1076.96323736
-Hartree energ DENC = -2868.48774716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08053890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00520263
eigenvalues EBANDS = -638.77565557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51039415 eV
energy without entropy = 2.50519152 energy(sigma->0) = 2.50865994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9919712E+02 (-0.9885788E+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 = 1076.96323736
-Hartree energ DENC = -2868.48774716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08053890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01448673
eigenvalues EBANDS = -737.98206160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68672777 eV
energy without entropy = -96.70121450 energy(sigma->0) = -96.69155668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4540951E+01 (-0.4531620E+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 = 1076.96323736
-Hartree energ DENC = -2868.48774716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08053890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01874660
eigenvalues EBANDS = -742.52727276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22767906 eV
energy without entropy = -101.24642566 energy(sigma->0) = -101.23392793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8998755E-01 (-0.8994868E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6980056 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22664E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -2868.48774716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08053890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01841819
eigenvalues EBANDS = -742.61693190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31766662 eV
energy without entropy = -101.33608480 energy(sigma->0) = -101.32380601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8649758E+01 (-0.3084047E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1295316 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -2970.35715890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90790343
PAW double counting = 3153.36798732 -3091.75554916
entropy T*S EENTRO = 0.01713693
eigenvalues EBANDS = -637.44661685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66790867 eV
energy without entropy = -92.68504561 energy(sigma->0) = -92.67362098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8669629E+00 (-0.1714266E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0436959 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1129 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -2996.72126429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08368330
PAW double counting = 4865.63015904 -4804.14131022
entropy T*S EENTRO = 0.01531633
eigenvalues EBANDS = -612.26591854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80094580 eV
energy without entropy = -91.81626214 energy(sigma->0) = -91.80605125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770306E+00 (-0.5452111E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0626737 magnetization
Broyden mixing:
rms(total) = 0.16273E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1944 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3012.39369716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38699785
PAW double counting = 5634.38573183 -5572.90767782
entropy T*S EENTRO = 0.01419382
eigenvalues EBANDS = -597.50785228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42391520 eV
energy without entropy = -91.43810902 energy(sigma->0) = -91.42864647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8220277E-01 (-0.1308082E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0648262 magnetization
Broyden mixing:
rms(total) = 0.42420E-01 rms(broyden)= 0.42398E-01
rms(prec ) = 0.85880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.4469 1.0964 1.0964 1.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3028.18502771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38931086
PAW double counting = 5934.90219576 -5873.47671198
entropy T*S EENTRO = 0.01417473
eigenvalues EBANDS = -582.58404266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34171243 eV
energy without entropy = -91.35588716 energy(sigma->0) = -91.34643734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8864717E-02 (-0.4597374E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0541583 magnetization
Broyden mixing:
rms(total) = 0.30361E-01 rms(broyden)= 0.30349E-01
rms(prec ) = 0.53367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.4864 2.4864 0.9524 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3038.23404142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78176989
PAW double counting = 5947.37374078 -5885.96324946
entropy T*S EENTRO = 0.01449961
eigenvalues EBANDS = -572.90395568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33284771 eV
energy without entropy = -91.34734733 energy(sigma->0) = -91.33768092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4499604E-02 (-0.1307205E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0615522 magnetization
Broyden mixing:
rms(total) = 0.14396E-01 rms(broyden)= 0.14388E-01
rms(prec ) = 0.29983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
2.8185 1.9631 1.9631 0.9507 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3039.37389428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68235017
PAW double counting = 5865.04450729 -5803.58619778
entropy T*S EENTRO = 0.01442775
eigenvalues EBANDS = -571.71692902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33734732 eV
energy without entropy = -91.35177507 energy(sigma->0) = -91.34215657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2981135E-02 (-0.3042149E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0619989 magnetization
Broyden mixing:
rms(total) = 0.11594E-01 rms(broyden)= 0.11593E-01
rms(prec ) = 0.19658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7833
3.6275 2.5579 2.0077 0.9892 1.0040 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3042.44886928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78350510
PAW double counting = 5882.70662227 -5821.24534098
entropy T*S EENTRO = 0.01438631
eigenvalues EBANDS = -568.74902044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34032845 eV
energy without entropy = -91.35471477 energy(sigma->0) = -91.34512389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3798863E-02 (-0.1605265E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0592498 magnetization
Broyden mixing:
rms(total) = 0.42983E-02 rms(broyden)= 0.42945E-02
rms(prec ) = 0.87325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
4.5952 2.5749 2.1655 1.5154 1.1574 1.1574 0.9616 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.06861409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80041878
PAW double counting = 5884.69972654 -5823.24016980
entropy T*S EENTRO = 0.01443512
eigenvalues EBANDS = -567.14831242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34412732 eV
energy without entropy = -91.35856244 energy(sigma->0) = -91.34893902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3380286E-02 (-0.5707983E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0589000 magnetization
Broyden mixing:
rms(total) = 0.35473E-02 rms(broyden)= 0.35456E-02
rms(prec ) = 0.55723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
5.5316 2.6721 2.3591 1.5491 0.9216 1.0960 1.0960 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.69413319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80743495
PAW double counting = 5891.13347062 -5829.67485621
entropy T*S EENTRO = 0.01446273
eigenvalues EBANDS = -566.53227506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34750760 eV
energy without entropy = -91.36197034 energy(sigma->0) = -91.35232851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1579061E-02 (-0.1572061E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0583938 magnetization
Broyden mixing:
rms(total) = 0.35635E-02 rms(broyden)= 0.35631E-02
rms(prec ) = 0.48766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
6.3882 2.8637 2.4248 1.9915 1.2072 1.2072 0.9486 0.9486 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.89947062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81224178
PAW double counting = 5891.91134632 -5830.45446122
entropy T*S EENTRO = 0.01444272
eigenvalues EBANDS = -566.33157421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34908666 eV
energy without entropy = -91.36352938 energy(sigma->0) = -91.35390090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1233083E-02 (-0.3555162E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0597664 magnetization
Broyden mixing:
rms(total) = 0.20576E-02 rms(broyden)= 0.20554E-02
rms(prec ) = 0.27631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
6.9173 3.2559 2.5321 1.9892 1.1507 1.1507 1.2093 0.9543 0.9543 1.0806
1.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.69600102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79554803
PAW double counting = 5883.85475664 -5822.39458342
entropy T*S EENTRO = 0.01441760
eigenvalues EBANDS = -566.52284614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35031975 eV
energy without entropy = -91.36473735 energy(sigma->0) = -91.35512562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2655810E-03 (-0.6500896E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0596514 magnetization
Broyden mixing:
rms(total) = 0.12011E-02 rms(broyden)= 0.12006E-02
rms(prec ) = 0.15763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0314
7.0810 3.5537 2.6307 2.2669 1.6530 1.1398 1.1398 1.0944 1.0944 0.9117
0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.72677338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79725931
PAW double counting = 5885.75832759 -5824.29896811
entropy T*S EENTRO = 0.01443907
eigenvalues EBANDS = -566.49325835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35058533 eV
energy without entropy = -91.36502440 energy(sigma->0) = -91.35539835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2562089E-03 (-0.4134383E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0595813 magnetization
Broyden mixing:
rms(total) = 0.10423E-02 rms(broyden)= 0.10421E-02
rms(prec ) = 0.12875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.3599 4.1720 2.6269 2.4061 1.8684 1.1604 1.1604 1.0799 1.0799 0.9209
0.9209 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.68408627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79537952
PAW double counting = 5885.35116092 -5823.89153338
entropy T*S EENTRO = 0.01444041
eigenvalues EBANDS = -566.53459129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35084154 eV
energy without entropy = -91.36528194 energy(sigma->0) = -91.35565501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5059939E-04 (-0.7731844E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0594178 magnetization
Broyden mixing:
rms(total) = 0.41087E-03 rms(broyden)= 0.41068E-03
rms(prec ) = 0.54015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.6201 4.2874 2.6925 2.4541 1.8367 1.0570 1.0570 1.1714 1.1714 1.0927
1.0927 0.9531 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.69630966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79645539
PAW double counting = 5886.22009559 -5824.76085467
entropy T*S EENTRO = 0.01443617
eigenvalues EBANDS = -566.52310351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35089214 eV
energy without entropy = -91.36532830 energy(sigma->0) = -91.35570419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3694795E-04 (-0.1100655E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0593963 magnetization
Broyden mixing:
rms(total) = 0.33407E-03 rms(broyden)= 0.33362E-03
rms(prec ) = 0.43395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.7527 4.5205 2.6174 2.6174 1.8076 1.5460 0.9913 0.9913 1.1413 1.1413
1.0855 1.0855 0.9333 0.9333 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.69664159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79652445
PAW double counting = 5886.33316625 -5824.87398204
entropy T*S EENTRO = 0.01443087
eigenvalues EBANDS = -566.52281558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35092909 eV
energy without entropy = -91.36535995 energy(sigma->0) = -91.35573937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1123134E-04 (-0.2276603E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0593832 magnetization
Broyden mixing:
rms(total) = 0.32634E-03 rms(broyden)= 0.32632E-03
rms(prec ) = 0.41543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
7.9115 4.7444 2.7784 2.6852 1.9266 1.9266 1.0543 1.0543 1.1841 1.1841
1.0985 1.0985 0.9312 0.9312 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.69860575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79666732
PAW double counting = 5886.58884386 -5825.12975093
entropy T*S EENTRO = 0.01443178
eigenvalues EBANDS = -566.52091516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35094032 eV
energy without entropy = -91.36537210 energy(sigma->0) = -91.35575091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.6760488E-05 (-0.1489163E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0593832 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.96323736
-Hartree energ DENC = -3044.69939866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79672135
PAW double counting = 5886.76129101 -5825.30225308
entropy T*S EENTRO = 0.01443450
eigenvalues EBANDS = -566.52013075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35094708 eV
energy without entropy = -91.36538158 energy(sigma->0) = -91.35575858
--------------------------------------------------------------------------------------------------------
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 -79.6845 2 -79.7155 3 -79.7195 4 -79.7423 5 -93.1449
6 -93.1343 7 -93.1537 8 -93.1561 9 -39.6852 10 -39.6569
11 -39.6898 12 -39.6388 13 -39.6942 14 -39.6890 15 -40.4052
16 -39.6987 17 -39.6777 18 -40.4145
E-fermi : -5.7281 XC(G=0): -2.5954 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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--------------------------------------------------------------------------------------------------------
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
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-16.761 20.566 0.054 0.026 -0.004 -0.068 -0.032 0.005
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-0.020 0.026 0.013 -10.254 0.066 -0.017 12.667 -0.088
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total augmentation occupancy for first ion, spin component: 1
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0.147 0.137 2.264 -0.029 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.408 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 79.04522 1251.55114 -253.63524 -76.77204 -64.42535 -727.38036
Hartree 788.24736 1701.24586 555.19917 -57.14902 -42.03529 -470.85589
E(xc) -204.60584 -204.01399 -204.68333 -0.04832 -0.09571 -0.63574
Local -1448.06060 -3513.04031 -886.45302 133.11601 102.62915 1173.49592
n-local 15.24429 14.38810 14.93335 -0.03821 0.09466 0.71361
augment 7.61757 6.96750 7.87410 0.04351 0.08524 0.78767
Kinetic 751.97135 732.64872 756.15672 0.77988 3.67007 23.66180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0076085 -2.7199244 -3.0751916 -0.0682035 -0.0772232 -0.2129829
in kB -4.8187222 -4.3578012 -4.9270023 -0.1092741 -0.1237253 -0.3412363
external PRESSURE = -4.7011752 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.188E+03 0.580E+02 0.369E+02 -.206E+03 -.662E+02 -.114E+01 0.173E+02 0.819E+01 -.228E-04 -.170E-04 0.450E-04
-.118E+03 -.408E+02 0.168E+03 0.120E+03 0.417E+02 -.186E+03 -.195E+01 -.950E+00 0.187E+02 0.139E-03 0.145E-03 -.615E-03
0.719E+02 0.541E+02 -.191E+03 -.672E+02 -.589E+02 0.209E+03 -.470E+01 0.474E+01 -.189E+02 -.302E-05 -.148E-04 0.626E-03
0.956E+02 -.156E+03 0.210E+02 -.109E+03 0.167E+03 -.300E+02 0.131E+02 -.105E+02 0.884E+01 0.646E-05 0.102E-03 0.593E-04
0.113E+03 0.140E+03 -.253E+02 -.116E+03 -.142E+03 0.252E+02 0.247E+01 0.233E+01 0.442E-01 -.147E-03 0.316E-03 0.420E-03
-.168E+03 0.767E+02 0.408E+02 0.172E+03 -.778E+02 -.407E+02 -.336E+01 0.109E+01 -.113E+00 -.279E-04 0.633E-03 -.255E-03
0.111E+03 -.885E+02 -.130E+03 -.113E+03 0.902E+02 0.132E+03 0.169E+01 -.171E+01 -.210E+01 0.126E-03 -.362E-03 0.901E-04
-.805E+02 -.152E+03 0.580E+02 0.823E+02 0.155E+03 -.586E+02 -.184E+01 -.295E+01 0.612E+00 0.120E-03 -.490E-03 -.182E-03
0.830E+01 0.402E+02 -.325E+02 -.821E+01 -.427E+02 0.345E+02 -.872E-01 0.247E+01 -.204E+01 -.398E-04 -.416E-04 0.593E-04
0.458E+02 0.167E+02 0.250E+02 -.483E+02 -.169E+02 -.269E+02 0.248E+01 0.158E+00 0.194E+01 -.544E-04 0.385E-05 0.194E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.346E-04 0.917E-05 -.794E-04
-.458E+02 0.736E+01 -.283E+02 0.479E+02 -.723E+01 0.306E+02 -.208E+01 -.116E+00 -.235E+01 0.524E-04 0.454E-04 0.398E-04
0.515E+02 -.144E+02 -.866E+01 -.546E+02 0.149E+02 0.837E+01 0.314E+01 -.473E+00 0.288E+00 -.407E-04 -.199E-04 0.528E-04
-.511E+01 -.248E+02 -.485E+02 0.627E+01 0.260E+02 0.512E+02 -.117E+01 -.127E+01 -.268E+01 0.132E-04 0.123E-04 0.590E-04
0.517E+01 -.128E+02 0.286E+02 -.403E+01 0.147E+02 -.333E+02 -.113E+01 -.181E+01 0.461E+01 0.410E-04 0.541E-05 0.153E-04
0.848E+00 -.321E+02 0.428E+02 -.152E+01 0.338E+02 -.455E+02 0.687E+00 -.173E+01 0.264E+01 0.274E-04 0.182E-04 -.570E-04
-.399E+02 -.318E+02 -.193E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.178E+01 0.809E-05 -.340E-06 0.834E-05
0.162E+02 -.377E+01 -.128E+02 -.174E+02 0.192E+01 0.174E+02 0.115E+01 0.185E+01 -.460E+01 0.407E-04 0.131E-04 0.245E-04
-----------------------------------------------------------------------------------------------
-.386E+01 -.849E+01 -.140E+02 0.391E-13 0.870E-13 0.178E-13 0.384E+01 0.846E+01 0.140E+02 0.273E-03 0.358E-03 0.329E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72314 2.13444 4.94928 0.007708 0.012900 -0.015093
5.60282 4.52007 4.01146 0.014258 0.003906 0.017470
3.28291 3.54508 6.76028 -0.001833 -0.030480 -0.043353
3.68396 5.84508 5.38631 0.087802 0.018046 -0.069528
3.35842 2.16356 5.86310 -0.025096 0.008390 0.026069
6.03131 2.99471 4.44955 -0.001960 -0.029216 0.002728
2.96809 5.15969 6.69416 -0.052379 -0.061820 0.086070
5.06982 5.99325 4.50905 -0.026289 -0.017508 -0.000112
3.39687 1.01864 6.80860 0.003313 0.010285 -0.005426
2.18251 2.09440 4.94929 0.013203 -0.000666 0.016510
6.59129 2.32572 3.24994 -0.009107 -0.018812 -0.000912
7.01818 3.05606 5.56637 0.004680 0.024711 -0.014978
1.50313 5.38052 6.56101 0.008059 0.006803 -0.002680
3.51354 5.75788 7.94176 -0.001988 0.007334 0.000403
3.23378 8.78977 4.14020 0.005268 0.081787 -0.065547
4.75835 6.78944 3.29731 0.018129 -0.019935 0.005859
6.11667 6.63620 5.35442 -0.005167 -0.001553 -0.003250
3.06609 8.52067 4.81850 -0.038601 0.005828 0.065768
-----------------------------------------------------------------------------------
total drift: -0.016727 -0.031504 -0.005423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3509470769 eV
energy without entropy= -91.3653815765 energy(sigma->0) = -91.35575858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.215
2 1.236 2.974 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.236 2.974 0.005 4.215
5 0.672 0.954 0.304 1.930
6 0.672 0.956 0.306 1.934
7 0.673 0.957 0.306 1.937
8 0.673 0.955 0.304 1.932
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 0.157 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 15.72 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): 157.821
User time (sec): 157.065
System time (sec): 0.756
Elapsed time (sec): 157.987
Maximum memory used (kb): 892344.
Average memory used (kb): N/A
Minor page faults: 133585
Major page faults: 0
Voluntary context switches: 2018