iterations/neb0_image05_iter65_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 2024.09.29 23:30:40
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 0.468 0.222 0.483- 5 1.64 6 1.66
2 0.526 0.476 0.414- 6 1.63 8 1.69
3 0.330 0.362 0.672- 7 1.63 5 1.65
4 0.347 0.599 0.554- 18 1.04 7 1.67 8 2.03
5 0.331 0.229 0.573- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.590 0.328 0.443- 11 1.50 12 1.51 2 1.63 1 1.66
7 0.288 0.518 0.687- 13 1.46 14 1.47 3 1.63 4 1.67
8 0.504 0.642 0.431- 16 1.49 17 1.50 15 1.64 2 1.69 4 2.03
9 0.329 0.112 0.664- 5 1.48
10 0.214 0.233 0.481- 5 1.50
11 0.654 0.273 0.320- 6 1.50
12 0.689 0.341 0.555- 6 1.51
13 0.143 0.538 0.683- 7 1.46
14 0.346 0.570 0.811- 7 1.47
15 0.394 0.763 0.425- 8 1.64
16 0.532 0.680 0.290- 8 1.49
17 0.599 0.696 0.533- 8 1.50
18 0.327 0.692 0.511- 4 1.04
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)
0.468437880 0.221997650 0.482937550
0.525819880 0.475843290 0.414020080
0.330362930 0.361608990 0.671559400
0.346970440 0.599133860 0.554022840
0.331415900 0.228792800 0.573255810
0.589550160 0.328147650 0.442743810
0.287878820 0.517764250 0.687148140
0.503514700 0.642012380 0.431316800
0.329186090 0.111553750 0.664230090
0.213666620 0.232768050 0.481008490
0.653977300 0.272984460 0.319630160
0.688635180 0.340565290 0.555370920
0.143018200 0.537853890 0.682889320
0.346219990 0.570079570 0.811042370
0.393721860 0.763045330 0.425223590
0.531550430 0.679834790 0.290138490
0.599284710 0.696131550 0.533102820
0.326875010 0.692400410 0.511417300
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)
0.46843788 0.22199765 0.48293755
0.52581988 0.47584329 0.41402008
0.33036293 0.36160899 0.67155940
0.34697044 0.59913386 0.55402284
0.33141590 0.22879280 0.57325581
0.58955016 0.32814765 0.44274381
0.28787882 0.51776425 0.68714814
0.50351470 0.64201238 0.43131680
0.32918609 0.11155375 0.66423009
0.21366662 0.23276805 0.48100849
0.65397730 0.27298446 0.31963016
0.68863518 0.34056529 0.55537092
0.14301820 0.53785389 0.68288932
0.34621999 0.57007957 0.81104237
0.39372186 0.76304533 0.42522359
0.53155043 0.67983479 0.29013849
0.59928471 0.69613155 0.53310282
0.32687501 0.69240041 0.51141730
position of ions in cartesian coordinates (Angst):
4.68437880 2.21997650 4.82937550
5.25819880 4.75843290 4.14020080
3.30362930 3.61608990 6.71559400
3.46970440 5.99133860 5.54022840
3.31415900 2.28792800 5.73255810
5.89550160 3.28147650 4.42743810
2.87878820 5.17764250 6.87148140
5.03514700 6.42012380 4.31316800
3.29186090 1.11553750 6.64230090
2.13666620 2.32768050 4.81008490
6.53977300 2.72984460 3.19630160
6.88635180 3.40565290 5.55370920
1.43018200 5.37853890 6.82889320
3.46219990 5.70079570 8.11042370
3.93721860 7.63045330 4.25223590
5.31550430 6.79834790 2.90138490
5.99284710 6.96131550 5.33102820
3.26875010 6.92400410 5.11417300
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3733044E+03 (-0.1430886E+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 = 1139.75216646
-Hartree energ DENC = -2932.27878682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67931447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01197571
eigenvalues EBANDS = -267.58504678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.30444103 eV
energy without entropy = 373.29246532 energy(sigma->0) = 373.30044913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3692466E+03 (-0.3571941E+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 = 1139.75216646
-Hartree energ DENC = -2932.27878682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67931447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330040
eigenvalues EBANDS = -636.82302031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.05779218 eV
energy without entropy = 4.05449178 energy(sigma->0) = 4.05669205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9775830E+02 (-0.9740053E+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 = 1139.75216646
-Hartree energ DENC = -2932.27878682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67931447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178412
eigenvalues EBANDS = -734.58980136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.70050515 eV
energy without entropy = -93.71228927 energy(sigma->0) = -93.70443319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4809774E+01 (-0.4796184E+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 = 1139.75216646
-Hartree energ DENC = -2932.27878682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67931447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159853
eigenvalues EBANDS = -739.39938990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.51027927 eV
energy without entropy = -98.52187781 energy(sigma->0) = -98.51414545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1046385E+00 (-0.1045979E+00)
number of electron 50.0000029 magnetization
augmentation part 2.6606860 magnetization
Broyden mixing:
rms(total) = 0.21855E+01 rms(broyden)= 0.21845E+01
rms(prec ) = 0.26829E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -2932.27878682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67931447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -739.50402800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.61491779 eV
energy without entropy = -98.62651591 energy(sigma->0) = -98.61878383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8230550E+01 (-0.2869424E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1107980 magnetization
Broyden mixing:
rms(total) = 0.11222E+01 rms(broyden)= 0.11219E+01
rms(prec ) = 0.12590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3031.16920709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16281400
PAW double counting = 3069.91333399 -3008.24363706
entropy T*S EENTRO = 0.01174408
eigenvalues EBANDS = -637.44673365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38436806 eV
energy without entropy = -90.39611215 energy(sigma->0) = -90.38828276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8437879E+00 (-0.1759331E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0253486 magnetization
Broyden mixing:
rms(total) = 0.46713E+00 rms(broyden)= 0.46707E+00
rms(prec ) = 0.57395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1304 1.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3056.93897005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21978267
PAW double counting = 4628.11399333 -4566.55094047
entropy T*S EENTRO = 0.01163224
eigenvalues EBANDS = -612.78339550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54058013 eV
energy without entropy = -89.55221236 energy(sigma->0) = -89.54445754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3794361E+00 (-0.6009216E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0472135 magnetization
Broyden mixing:
rms(total) = 0.15425E+00 rms(broyden)= 0.15424E+00
rms(prec ) = 0.21742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1644 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3071.99935758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44140403
PAW double counting = 5320.91558935 -5259.34956148
entropy T*S EENTRO = 0.01161316
eigenvalues EBANDS = -598.56814916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16114403 eV
energy without entropy = -89.17275719 energy(sigma->0) = -89.16501508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8361676E-01 (-0.1222800E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0499290 magnetization
Broyden mixing:
rms(total) = 0.42976E-01 rms(broyden)= 0.42954E-01
rms(prec ) = 0.90114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.3661 1.1161 1.1161 1.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3087.42193090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38684959
PAW double counting = 5593.28198383 -5531.76451936
entropy T*S EENTRO = 0.01161411
eigenvalues EBANDS = -583.95884221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07752727 eV
energy without entropy = -89.08914138 energy(sigma->0) = -89.08139864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1094001E-01 (-0.4678349E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0382967 magnetization
Broyden mixing:
rms(total) = 0.32723E-01 rms(broyden)= 0.32709E-01
rms(prec ) = 0.58830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.3734 2.3734 0.9183 1.1284 1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3096.53339598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76146864
PAW double counting = 5637.15386830 -5575.65255504
entropy T*S EENTRO = 0.01161560
eigenvalues EBANDS = -575.19490644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06658726 eV
energy without entropy = -89.07820286 energy(sigma->0) = -89.07045913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2415009E-02 (-0.1015632E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0436128 magnetization
Broyden mixing:
rms(total) = 0.11994E-01 rms(broyden)= 0.11989E-01
rms(prec ) = 0.32024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
2.7181 2.2066 0.9679 1.1648 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3098.42019193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71428400
PAW double counting = 5568.74413866 -5507.20143743
entropy T*S EENTRO = 0.01161562
eigenvalues EBANDS = -573.30472884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06900227 eV
energy without entropy = -89.08061789 energy(sigma->0) = -89.07287414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2270228E-02 (-0.2818274E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0441622 magnetization
Broyden mixing:
rms(total) = 0.10864E-01 rms(broyden)= 0.10863E-01
rms(prec ) = 0.22533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
2.8990 2.6944 1.4411 0.9472 1.1911 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3101.03592798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79532722
PAW double counting = 5573.68914468 -5512.14074334
entropy T*S EENTRO = 0.01161546
eigenvalues EBANDS = -570.77800620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07127250 eV
energy without entropy = -89.08288796 energy(sigma->0) = -89.07514432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.5303603E-02 (-0.1681923E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0436646 magnetization
Broyden mixing:
rms(total) = 0.63981E-02 rms(broyden)= 0.63966E-02
rms(prec ) = 0.12002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
3.8419 2.3682 2.3682 0.9325 1.1093 1.1093 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3102.68150958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79781570
PAW double counting = 5562.93229992 -5501.37654331
entropy T*S EENTRO = 0.01161517
eigenvalues EBANDS = -569.14757167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07657610 eV
energy without entropy = -89.08819127 energy(sigma->0) = -89.08044783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2575796E-02 (-0.6666789E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0425344 magnetization
Broyden mixing:
rms(total) = 0.39224E-02 rms(broyden)= 0.39212E-02
rms(prec ) = 0.73779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8099
4.7632 2.6238 2.2502 0.9137 1.1558 1.1841 1.1841 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.75623555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83180781
PAW double counting = 5574.77514199 -5513.22184141
entropy T*S EENTRO = 0.01161540
eigenvalues EBANDS = -568.10695780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07915190 eV
energy without entropy = -89.09076730 energy(sigma->0) = -89.08302370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3062300E-02 (-0.6245568E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0425663 magnetization
Broyden mixing:
rms(total) = 0.30448E-02 rms(broyden)= 0.30430E-02
rms(prec ) = 0.47156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
5.7361 2.7255 2.1020 1.7469 0.9368 0.9368 1.1462 1.1462 1.0901 1.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.93967709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81975893
PAW double counting = 5569.23461889 -5507.68203696
entropy T*S EENTRO = 0.01161565
eigenvalues EBANDS = -567.91381129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08221420 eV
energy without entropy = -89.09382985 energy(sigma->0) = -89.08608608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8814364E-03 (-0.9315587E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0428141 magnetization
Broyden mixing:
rms(total) = 0.13593E-02 rms(broyden)= 0.13590E-02
rms(prec ) = 0.26214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
6.2628 2.8981 2.4490 1.9710 1.1335 1.1335 1.1667 1.1667 1.1691 0.9299
0.9951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.90944787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81477451
PAW double counting = 5570.54962025 -5508.99626066
entropy T*S EENTRO = 0.01161551
eigenvalues EBANDS = -567.94071503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08309563 eV
energy without entropy = -89.09471115 energy(sigma->0) = -89.08696747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1031500E-02 (-0.1836190E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0429322 magnetization
Broyden mixing:
rms(total) = 0.15861E-02 rms(broyden)= 0.15849E-02
rms(prec ) = 0.21951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
6.7973 3.2730 2.5580 2.0277 1.4517 1.0869 1.0869 1.1516 1.1516 0.9526
0.9526 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.94908140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81364161
PAW double counting = 5572.21791724 -5510.66464434
entropy T*S EENTRO = 0.01161543
eigenvalues EBANDS = -567.90089332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08412713 eV
energy without entropy = -89.09574256 energy(sigma->0) = -89.08799894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2339267E-03 (-0.3489755E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0429342 magnetization
Broyden mixing:
rms(total) = 0.77734E-03 rms(broyden)= 0.77684E-03
rms(prec ) = 0.10898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.0900 3.6518 2.6106 2.1260 1.3539 1.1381 1.1381 0.9168 0.9168 1.0981
1.0981 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.93605854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81278610
PAW double counting = 5571.49241098 -5509.93930623
entropy T*S EENTRO = 0.01161549
eigenvalues EBANDS = -567.91312652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08436106 eV
energy without entropy = -89.09597655 energy(sigma->0) = -89.08823289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1228204E-03 (-0.2239256E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0429753 magnetization
Broyden mixing:
rms(total) = 0.48897E-03 rms(broyden)= 0.48854E-03
rms(prec ) = 0.68185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.2994 4.0248 2.4645 2.4645 1.6411 1.0830 1.0830 1.1767 1.1767 1.1936
1.1936 0.9539 0.9539 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.91376384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81152615
PAW double counting = 5571.48394238 -5509.93065959
entropy T*S EENTRO = 0.01161549
eigenvalues EBANDS = -567.93446213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08448388 eV
energy without entropy = -89.09609937 energy(sigma->0) = -89.08835571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.9930177E-04 (-0.1577486E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0428738 magnetization
Broyden mixing:
rms(total) = 0.48079E-03 rms(broyden)= 0.48057E-03
rms(prec ) = 0.62845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9904
7.5412 4.3247 2.8390 2.6401 1.9459 1.3128 1.1501 1.1501 0.9403 0.9403
0.8981 1.0856 1.0856 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.90970090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81173931
PAW double counting = 5571.34630291 -5509.79325726
entropy T*S EENTRO = 0.01161550
eigenvalues EBANDS = -567.93860040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08458318 eV
energy without entropy = -89.09619868 energy(sigma->0) = -89.08845502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2411111E-04 (-0.3029925E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0428437 magnetization
Broyden mixing:
rms(total) = 0.34978E-03 rms(broyden)= 0.34976E-03
rms(prec ) = 0.44720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.7788 4.6603 2.6995 2.6995 1.9955 1.1608 1.1608 1.4679 1.1699 1.1699
1.1442 1.1442 0.9424 0.9424 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.91049129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81197009
PAW double counting = 5571.39725504 -5509.84423673
entropy T*S EENTRO = 0.01161549
eigenvalues EBANDS = -567.93803756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08460729 eV
energy without entropy = -89.09622279 energy(sigma->0) = -89.08847912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.9049159E-05 (-0.5272751E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0428437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.75216646
-Hartree energ DENC = -3103.91207339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81198802
PAW double counting = 5571.35341073 -5509.80037171
entropy T*S EENTRO = 0.01161548
eigenvalues EBANDS = -567.93650314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08461634 eV
energy without entropy = -89.09623182 energy(sigma->0) = -89.08848817
--------------------------------------------------------------------------------------------------------
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 -79.5610 2 -79.2027 3 -79.9921 4 -80.5835 5 -93.1989
6 -92.9429 7 -93.4840 8 -93.0138 9 -39.7078 10 -39.7136
11 -39.4567 12 -39.4115 13 -40.1251 14 -40.1184 15 -39.0756
16 -38.9193 17 -39.5205 18 -43.5498
E-fermi : -5.0974 XC(G=0): -2.5867 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9380 2.00000
2 -24.1426 2.00000
3 -23.6500 2.00000
4 -23.0343 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.731 20.529 0.065 0.033 -0.013 -0.082 -0.041 0.016
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-0.026 0.033 0.010 -10.229 0.059 -0.013 12.632 -0.079
0.010 -0.013 -0.039 0.059 -10.311 0.052 -0.079 12.742
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total augmentation occupancy for first ion, spin component: 1
2.991 0.562 0.177 0.087 -0.038 0.072 0.035 -0.015
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0.177 0.167 2.278 -0.028 0.073 0.292 -0.015 0.053
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-0.015 -0.007 0.053 -0.080 0.395 0.015 -0.022 0.072
------------------------ 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 -19.40832 1335.96064 -176.80229 -83.39255 -99.79181 -703.78406
Hartree 741.82832 1721.09273 640.98614 -50.27455 -60.37680 -485.69524
E(xc) -204.32527 -203.36277 -204.50651 -0.02494 -0.33033 -0.67934
Local -1307.03457 -3604.05719 -1057.59870 129.30989 152.96207 1173.19656
n-local 13.47347 14.98041 16.29692 -2.00482 1.40961 1.94353
augment 7.97313 6.16992 7.94221 0.57141 0.21362 0.39812
Kinetic 758.01149 717.72261 763.75664 6.55137 5.45784 13.03663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9486998 -3.9605809 -2.3925466 0.7358122 -0.4557996 -1.5837990
in kB -3.1221627 -6.3455530 -3.8332839 1.1789016 -0.7302719 -2.5375268
external PRESSURE = -4.4336665 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.205E+03 0.735E+02 0.513E+02 -.226E+03 -.840E+02 -.406E+01 0.210E+02 0.106E+02 0.216E-03 -.802E-03 -.569E-03
-.857E+02 -.346E+02 0.145E+03 0.781E+02 0.352E+02 -.155E+03 0.763E+01 -.390E+00 0.100E+02 -.358E-03 0.235E-03 0.326E-04
0.556E+02 0.725E+02 -.185E+03 -.469E+02 -.798E+02 0.201E+03 -.869E+01 0.722E+01 -.160E+02 -.133E-03 0.350E-03 -.355E-03
0.869E+02 -.121E+03 -.106E+02 -.786E+02 0.109E+03 0.246E+01 -.829E+01 0.117E+02 0.794E+01 0.517E-03 -.660E-03 -.403E-03
0.119E+03 0.142E+03 -.137E+02 -.121E+03 -.145E+03 0.133E+02 0.202E+01 0.263E+01 0.307E+00 0.122E-03 -.777E-03 -.770E-03
-.177E+03 0.655E+02 0.450E+02 0.180E+03 -.653E+02 -.452E+02 -.330E+01 -.819E-01 0.190E+00 0.434E-05 -.409E-03 -.905E-04
0.106E+03 -.772E+02 -.148E+03 -.109E+03 0.781E+02 0.151E+03 0.273E+01 -.980E+00 -.314E+01 0.321E-03 0.164E-02 -.120E-02
-.605E+02 -.147E+03 0.601E+02 0.692E+02 0.153E+03 -.648E+02 -.855E+01 -.602E+01 0.433E+01 -.706E-03 0.617E-04 0.458E-03
0.105E+02 0.420E+02 -.296E+02 -.106E+02 -.446E+02 0.315E+02 0.250E-01 0.253E+01 -.198E+01 -.173E-04 -.141E-03 -.235E-04
0.462E+02 0.157E+02 0.267E+02 -.486E+02 -.156E+02 -.285E+02 0.244E+01 -.634E-01 0.195E+01 -.640E-04 -.424E-04 -.804E-04
-.325E+02 0.207E+02 0.400E+02 0.337E+02 -.218E+02 -.425E+02 -.135E+01 0.116E+01 0.259E+01 0.716E-04 -.960E-04 -.899E-04
-.466E+02 0.501E+01 -.277E+02 0.485E+02 -.485E+01 0.298E+02 -.201E+01 -.275E+00 -.227E+01 0.828E-04 -.126E-04 0.212E-04
0.524E+02 -.123E+02 -.135E+02 -.562E+02 0.127E+02 0.135E+02 0.330E+01 -.461E+00 0.104E+00 -.457E-04 0.445E-04 -.285E-04
-.668E+01 -.218E+02 -.498E+02 0.820E+01 0.231E+02 0.529E+02 -.132E+01 -.118E+01 -.284E+01 0.326E-04 0.105E-03 0.413E-04
0.119E+02 -.442E+02 0.221E+02 -.126E+02 0.460E+02 -.227E+02 0.899E+00 -.196E+01 0.665E+00 0.327E-04 -.599E-04 0.415E-04
-.131E+02 -.246E+02 0.450E+02 0.141E+02 0.253E+02 -.481E+02 -.489E+00 -.818E+00 0.291E+01 0.306E-04 0.673E-04 -.232E-04
-.386E+02 -.298E+02 -.212E+02 0.405E+02 0.309E+02 0.231E+02 -.196E+01 -.114E+01 -.207E+01 -.526E-04 0.418E-04 -.638E-05
0.385E+02 -.846E+02 0.260E+02 -.400E+02 0.893E+02 -.277E+02 0.132E+01 -.501E+01 0.220E+01 0.222E-03 -.109E-02 0.513E-03
-----------------------------------------------------------------------------------------------
0.197E+02 -.279E+02 -.156E+02 -.711E-14 -.142E-13 -.675E-13 -.196E+02 0.279E+02 0.155E+02 0.277E-03 -.154E-02 -.253E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68438 2.21998 4.82938 0.118518 0.201874 0.115702
5.25820 4.75843 4.14020 -0.002354 0.229218 0.064514
3.30363 3.61609 6.71559 0.004696 -0.080233 -0.009465
3.46970 5.99134 5.54023 -0.024563 0.372148 -0.216358
3.31416 2.28793 5.73256 0.012183 -0.184254 -0.090489
5.89550 3.28148 4.42744 -0.010985 0.156511 0.006729
2.87879 5.17764 6.87148 -0.017474 -0.111699 -0.061486
5.03515 6.42012 4.31317 0.174493 0.107134 -0.423320
3.29186 1.11554 6.64230 -0.041289 -0.057831 -0.040164
2.13667 2.32768 4.81008 0.059390 0.016408 0.112387
6.53977 2.72984 3.19630 -0.080406 0.073598 0.122123
6.88635 3.40565 5.55371 -0.154859 -0.112054 -0.127970
1.43018 5.37854 6.82889 -0.480814 -0.010893 0.047478
3.46220 5.70080 8.11042 0.203686 0.106276 0.260893
3.93722 7.63045 4.25224 0.122504 -0.189685 0.093397
5.31550 6.79835 2.90138 0.435173 -0.086325 -0.179247
5.99285 6.96132 5.33103 -0.103591 -0.096965 -0.170730
3.26875 6.92400 5.11417 -0.214309 -0.333225 0.496007
-----------------------------------------------------------------------------------
total drift: 0.012546 -0.003118 -0.028835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0846163422 eV
energy without entropy= -89.0962318200 energy(sigma->0) = -89.08848817
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.960 0.006 4.206
2 1.233 2.971 0.004 4.208
3 1.236 2.978 0.005 4.218
4 1.247 2.958 0.007 4.212
5 0.673 0.954 0.301 1.928
6 0.668 0.946 0.303 1.917
7 0.679 0.974 0.302 1.956
8 0.658 0.891 0.231 1.780
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.155 0.001 0.000 0.156
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.150
18 0.127 0.005 0.000 0.133
--------------------------------------------------
tot 9.13 15.64 1.16 25.93
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.140
User time (sec): 158.196
System time (sec): 0.944
Elapsed time (sec): 159.351
Maximum memory used (kb): 884000.
Average memory used (kb): N/A
Minor page faults: 176218
Major page faults: 0
Voluntary context switches: 4704