./iterations/neb0_image08_iter138_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 02:55:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.224 0.492- 5 1.64 6 1.65
2 0.576 0.460 0.405- 8 1.64 6 1.65
3 0.323 0.349 0.680- 5 1.65 7 1.65
4 0.375 0.578 0.544- 7 1.63 8 1.64
5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.304 0.447- 11 1.48 12 1.49 1 1.65 2 1.65
7 0.302 0.513 0.674- 14 1.49 13 1.49 4 1.63 3 1.65
8 0.510 0.603 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.328 0.096 0.658- 5 1.48
10 0.217 0.225 0.481- 5 1.49
11 0.662 0.234 0.329- 6 1.48
12 0.703 0.305 0.561- 6 1.49
13 0.157 0.545 0.661- 7 1.49
14 0.361 0.568 0.799- 7 1.49
15 0.329 0.874 0.440- 18 0.75
16 0.467 0.676 0.331- 8 1.48
17 0.608 0.680 0.534- 8 1.49
18 0.284 0.819 0.465- 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)
0.471044440 0.223509750 0.491782800
0.576008940 0.460061090 0.405300110
0.322686390 0.349268550 0.679672180
0.375347790 0.577639510 0.543572810
0.330666680 0.220692660 0.577113440
0.607425390 0.303989500 0.447086370
0.301647470 0.512738600 0.674004680
0.509671440 0.602526320 0.453137080
0.327984580 0.096396300 0.657774880
0.216645150 0.225192150 0.481361060
0.662209760 0.233629880 0.328820720
0.703281690 0.304884890 0.560790890
0.156787490 0.544526420 0.661354910
0.360717090 0.568457570 0.798693890
0.328792960 0.873866990 0.439761170
0.467469630 0.675824950 0.331396120
0.608199010 0.680061390 0.534172860
0.283500290 0.819251440 0.465261910
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)
0.47104444 0.22350975 0.49178280
0.57600894 0.46006109 0.40530011
0.32268639 0.34926855 0.67967218
0.37534779 0.57763951 0.54357281
0.33066668 0.22069266 0.57711344
0.60742539 0.30398950 0.44708637
0.30164747 0.51273860 0.67400468
0.50967144 0.60252632 0.45313708
0.32798458 0.09639630 0.65777488
0.21664515 0.22519215 0.48136106
0.66220976 0.23362988 0.32882072
0.70328169 0.30488489 0.56079089
0.15678749 0.54452642 0.66135491
0.36071709 0.56845757 0.79869389
0.32879296 0.87386699 0.43976117
0.46746963 0.67582495 0.33139612
0.60819901 0.68006139 0.53417286
0.28350029 0.81925144 0.46526191
position of ions in cartesian coordinates (Angst):
4.71044440 2.23509750 4.91782800
5.76008940 4.60061090 4.05300110
3.22686390 3.49268550 6.79672180
3.75347790 5.77639510 5.43572810
3.30666680 2.20692660 5.77113440
6.07425390 3.03989500 4.47086370
3.01647470 5.12738600 6.74004680
5.09671440 6.02526320 4.53137080
3.27984580 0.96396300 6.57774880
2.16645150 2.25192150 4.81361060
6.62209760 2.33629880 3.28820720
7.03281690 3.04884890 5.60790890
1.56787490 5.44526420 6.61354910
3.60717090 5.68457570 7.98693890
3.28792960 8.73866990 4.39761170
4.67469630 6.75824950 3.31396120
6.08199010 6.80061390 5.34172860
2.83500290 8.19251440 4.65261910
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4063 (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) : 0.3750390E+03 (-0.1428246E+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 = 1080.30453250
-Hartree energ DENC = -2871.14816853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13090446
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00672918
eigenvalues EBANDS = -266.97978318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.03903242 eV
energy without entropy = 375.03230324 energy(sigma->0) = 375.03678936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715698E+03 (-0.3591792E+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 = 1080.30453250
-Hartree energ DENC = -2871.14816853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13090446
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155654
eigenvalues EBANDS = -638.54442909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46921386 eV
energy without entropy = 3.46765732 energy(sigma->0) = 3.46869502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001805E+03 (-0.9985663E+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 = 1080.30453250
-Hartree energ DENC = -2871.14816853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13090446
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457779
eigenvalues EBANDS = -738.73797653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71131233 eV
energy without entropy = -96.72589012 energy(sigma->0) = -96.71617159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4494026E+01 (-0.4483000E+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 = 1080.30453250
-Hartree energ DENC = -2871.14816853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13090446
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01874790
eigenvalues EBANDS = -743.23617243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20533812 eV
energy without entropy = -101.22408602 energy(sigma->0) = -101.21158742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8825616E-01 (-0.8822453E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6994321 magnetization
Broyden mixing:
rms(total) = 0.22725E+01 rms(broyden)= 0.22716E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -2871.14816853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13090446
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835514
eigenvalues EBANDS = -743.32403584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29359429 eV
energy without entropy = -101.31194942 energy(sigma->0) = -101.29971267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8654356E+01 (-0.3080928E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1311840 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -2972.93115489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95891017
PAW double counting = 3161.96895321 -3100.36105487
entropy T*S EENTRO = 0.01942196
eigenvalues EBANDS = -638.23399719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63923793 eV
energy without entropy = -92.65865989 energy(sigma->0) = -92.64571191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8680129E+00 (-0.1720027E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0448800 magnetization
Broyden mixing:
rms(total) = 0.48019E+00 rms(broyden)= 0.48013E+00
rms(prec ) = 0.58382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1168 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -2999.48918745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14687006
PAW double counting = 4885.67983507 -4824.19965513
entropy T*S EENTRO = 0.01668087
eigenvalues EBANDS = -612.86545215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77122504 eV
energy without entropy = -91.78790592 energy(sigma->0) = -91.77678533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774510E+00 (-0.5557414E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0643050 magnetization
Broyden mixing:
rms(total) = 0.16096E+00 rms(broyden)= 0.16095E+00
rms(prec ) = 0.21964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1917 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3015.06190988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45058076
PAW double counting = 5663.71709069 -5602.24831294
entropy T*S EENTRO = 0.01478965
eigenvalues EBANDS = -598.20569601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39377402 eV
energy without entropy = -91.40856368 energy(sigma->0) = -91.39870391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7974596E-01 (-0.1309021E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0666442 magnetization
Broyden mixing:
rms(total) = 0.42140E-01 rms(broyden)= 0.42119E-01
rms(prec ) = 0.84919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
2.4459 1.1003 1.1003 1.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3030.65454238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44379720
PAW double counting = 5965.24124888 -5903.82554460
entropy T*S EENTRO = 0.01464916
eigenvalues EBANDS = -583.47332000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31402806 eV
energy without entropy = -91.32867722 energy(sigma->0) = -91.31891111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8171220E-02 (-0.4547444E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0558623 magnetization
Broyden mixing:
rms(total) = 0.30372E-01 rms(broyden)= 0.30360E-01
rms(prec ) = 0.52900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
2.4816 2.4816 0.9477 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3040.61895836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83910672
PAW double counting = 5982.11787729 -5920.71831434
entropy T*S EENTRO = 0.01505450
eigenvalues EBANDS = -573.88030634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30585684 eV
energy without entropy = -91.32091134 energy(sigma->0) = -91.31087501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4452813E-02 (-0.1229728E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0626946 magnetization
Broyden mixing:
rms(total) = 0.13428E-01 rms(broyden)= 0.13420E-01
rms(prec ) = 0.29103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
2.8194 1.9530 1.9530 0.9519 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3041.78718703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74657983
PAW double counting = 5901.13982601 -5839.69439834
entropy T*S EENTRO = 0.01499185
eigenvalues EBANDS = -572.66980565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31030965 eV
energy without entropy = -91.32530150 energy(sigma->0) = -91.31530694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3200429E-02 (-0.3051270E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0635538 magnetization
Broyden mixing:
rms(total) = 0.11316E-01 rms(broyden)= 0.11314E-01
rms(prec ) = 0.19370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
3.4572 2.5630 1.9536 0.9960 0.9960 1.1405 1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3044.75491369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84429149
PAW double counting = 5918.46264937 -5857.01327898
entropy T*S EENTRO = 0.01492027
eigenvalues EBANDS = -569.80686224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31351008 eV
energy without entropy = -91.32843035 energy(sigma->0) = -91.31848351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3376956E-02 (-0.1084841E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0617345 magnetization
Broyden mixing:
rms(total) = 0.47321E-02 rms(broyden)= 0.47305E-02
rms(prec ) = 0.93174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
4.3580 2.5509 2.1372 0.9391 1.3115 1.0805 1.1815 1.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3046.16911004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85091397
PAW double counting = 5915.52538959 -5854.07596189
entropy T*S EENTRO = 0.01498653
eigenvalues EBANDS = -568.40278888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31688704 eV
energy without entropy = -91.33187357 energy(sigma->0) = -91.32188255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3129928E-02 (-0.8034127E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0603050 magnetization
Broyden mixing:
rms(total) = 0.42796E-02 rms(broyden)= 0.42767E-02
rms(prec ) = 0.64855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
5.3833 2.6547 2.3543 1.4590 0.9136 1.1152 1.1152 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3046.99501308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86821001
PAW double counting = 5925.27227803 -5863.82580378
entropy T*S EENTRO = 0.01504785
eigenvalues EBANDS = -567.59441968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32001697 eV
energy without entropy = -91.33506481 energy(sigma->0) = -91.32503292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1741706E-02 (-0.2102295E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0599215 magnetization
Broyden mixing:
rms(total) = 0.40866E-02 rms(broyden)= 0.40861E-02
rms(prec ) = 0.54790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
6.2759 2.8800 2.4089 1.9242 1.1864 1.1864 0.9322 0.9322 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.20476080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87255047
PAW double counting = 5926.97796908 -5865.53272766
entropy T*S EENTRO = 0.01501107
eigenvalues EBANDS = -567.38948452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32175867 eV
energy without entropy = -91.33676975 energy(sigma->0) = -91.32676236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1184915E-02 (-0.3966513E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0615184 magnetization
Broyden mixing:
rms(total) = 0.20533E-02 rms(broyden)= 0.20506E-02
rms(prec ) = 0.28519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
6.8253 3.1791 2.5385 1.9973 1.1560 1.1560 1.2211 0.9473 0.9473 1.0015
1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.00276843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85506987
PAW double counting = 5918.73750823 -5857.28870016
entropy T*S EENTRO = 0.01498457
eigenvalues EBANDS = -567.57872136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32294359 eV
energy without entropy = -91.33792816 energy(sigma->0) = -91.32793845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3895761E-03 (-0.7527932E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0615414 magnetization
Broyden mixing:
rms(total) = 0.14494E-02 rms(broyden)= 0.14488E-02
rms(prec ) = 0.18493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
6.9542 3.5352 2.6689 2.3157 1.7208 1.0575 1.0575 1.0724 1.0724 0.9119
0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.01926606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85559763
PAW double counting = 5919.37024388 -5857.92205365
entropy T*S EENTRO = 0.01500962
eigenvalues EBANDS = -567.56254827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32333316 eV
energy without entropy = -91.33834278 energy(sigma->0) = -91.32833637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2686691E-03 (-0.4697017E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0612834 magnetization
Broyden mixing:
rms(total) = 0.99040E-03 rms(broyden)= 0.99011E-03
rms(prec ) = 0.12041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0409
7.3389 4.1522 2.6513 2.4102 1.8180 1.1683 1.1683 1.0805 1.0805 0.9079
0.9079 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.00135052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85495008
PAW double counting = 5919.59571921 -5858.14785942
entropy T*S EENTRO = 0.01501273
eigenvalues EBANDS = -567.57975759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32360183 eV
energy without entropy = -91.33861456 energy(sigma->0) = -91.32860608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4752622E-04 (-0.6360218E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0611359 magnetization
Broyden mixing:
rms(total) = 0.44727E-03 rms(broyden)= 0.44710E-03
rms(prec ) = 0.58308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0452
7.6368 4.3062 2.7158 2.4288 1.7075 1.5446 1.0204 1.0204 1.1602 1.1602
1.0181 0.9488 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.00876893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85567927
PAW double counting = 5920.49005461 -5859.04254313
entropy T*S EENTRO = 0.01500817
eigenvalues EBANDS = -567.57276304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32364936 eV
energy without entropy = -91.33865753 energy(sigma->0) = -91.32865208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3958118E-04 (-0.9771298E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0611835 magnetization
Broyden mixing:
rms(total) = 0.26048E-03 rms(broyden)= 0.26001E-03
rms(prec ) = 0.34429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.8476 4.5516 2.6971 2.4509 1.8890 1.8890 0.9944 0.9944 1.1455 1.1455
1.0389 1.0389 0.9004 0.9004 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.00028051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85535879
PAW double counting = 5920.63078729 -5859.18319319
entropy T*S EENTRO = 0.01500189
eigenvalues EBANDS = -567.58104690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32368894 eV
energy without entropy = -91.33869083 energy(sigma->0) = -91.32868957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1065817E-04 (-0.2438272E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0611619 magnetization
Broyden mixing:
rms(total) = 0.28425E-03 rms(broyden)= 0.28421E-03
rms(prec ) = 0.35977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.9150 4.6518 2.7636 2.5059 1.9199 1.9199 1.0145 1.0145 1.1436 1.1436
0.9323 0.9323 1.0305 1.0305 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.00592796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85574413
PAW double counting = 5920.94731981 -5859.49986451
entropy T*S EENTRO = 0.01500316
eigenvalues EBANDS = -567.57565792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32369960 eV
energy without entropy = -91.33870276 energy(sigma->0) = -91.32870065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4521125E-05 (-0.7682161E-07)
number of electron 49.9999990 magnetization
augmentation part 2.0611619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.30453250
-Hartree energ DENC = -3047.00620716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85573603
PAW double counting = 5921.03139577 -5859.58398470
entropy T*S EENTRO = 0.01500482
eigenvalues EBANDS = -567.57533256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32370412 eV
energy without entropy = -91.33870894 energy(sigma->0) = -91.32870573
--------------------------------------------------------------------------------------------------------
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 -79.6952 2 -79.7336 3 -79.7306 4 -79.8154 5 -93.1381
6 -93.1503 7 -93.1615 8 -93.1547 9 -39.6958 10 -39.6630
11 -39.7073 12 -39.6507 13 -39.6789 14 -39.6907 15 -40.3790
16 -39.6558 17 -39.6763 18 -40.3960
E-fermi : -5.7290 XC(G=0): -2.5931 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3607 2.00000
2 -23.8369 2.00000
3 -23.8151 2.00000
4 -23.2756 2.00000
5 -14.3079 2.00000
6 -13.1626 2.00000
7 -12.9881 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.037 -0.020 0.002 0.047 0.025 -0.003
-16.764 20.571 0.047 0.025 -0.003 -0.060 -0.032 0.004
-0.037 0.047 -10.247 0.012 -0.038 12.657 -0.016 0.051
-0.020 0.025 0.012 -10.251 0.061 -0.016 12.662 -0.082
0.002 -0.003 -0.038 0.061 -10.351 0.051 -0.082 12.797
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.129 0.068 -0.009 0.052 0.027 -0.004
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0.129 0.121 2.258 -0.027 0.074 0.275 -0.017 0.052
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-0.004 -0.002 0.052 -0.084 0.419 0.015 -0.024 0.079
------------------------ 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 152.70895 1204.23309 -276.63958 -31.82474 -49.12929 -731.29886
Hartree 843.34307 1660.61671 543.04307 -34.12535 -33.38159 -473.20062
E(xc) -204.56029 -204.04621 -204.89468 0.07225 -0.08391 -0.65752
Local -1573.33241 -3423.81951 -856.16095 69.69111 79.45692 1179.09620
n-local 14.70355 14.66562 15.41835 -0.42479 0.36233 1.00112
augment 7.60810 6.94235 7.93032 -0.05105 0.05194 0.77482
Kinetic 749.24292 731.09628 761.36275 -3.63507 2.56524 23.78008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7530579 -2.7786213 -2.4076566 -0.2976438 -0.1583627 -0.5047860
in kB -4.4108869 -4.4518440 -3.8574928 -0.4768782 -0.2537251 -0.8087567
external PRESSURE = -4.2400746 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
-----------------------------------------------------------------------------------------------
-.328E+02 0.183E+03 0.639E+02 0.338E+02 -.198E+03 -.720E+02 -.972E+00 0.153E+02 0.805E+01 0.723E-04 -.902E-04 0.936E-04
-.139E+03 -.472E+02 0.158E+03 0.146E+03 0.496E+02 -.176E+03 -.677E+01 -.247E+01 0.178E+02 0.179E-03 0.248E-03 -.590E-03
0.806E+02 0.645E+02 -.196E+03 -.780E+02 -.711E+02 0.217E+03 -.272E+01 0.669E+01 -.211E+02 0.116E-05 -.472E-04 0.795E-03
0.889E+02 -.149E+03 0.147E+02 -.101E+03 0.157E+03 -.231E+02 0.120E+02 -.835E+01 0.829E+01 0.823E-04 0.183E-03 0.139E-03
0.117E+03 0.140E+03 -.852E+01 -.120E+03 -.142E+03 0.824E+01 0.265E+01 0.222E+01 0.222E+00 -.447E-03 0.310E-03 0.710E-03
-.164E+03 0.820E+02 0.378E+02 0.168E+03 -.835E+02 -.375E+02 -.361E+01 0.144E+01 -.215E+00 0.292E-03 0.813E-03 -.328E-03
0.105E+03 -.899E+02 -.134E+03 -.107E+03 0.918E+02 0.137E+03 0.145E+01 -.200E+01 -.187E+01 0.559E-04 -.482E-03 0.265E-03
-.732E+02 -.156E+03 0.600E+02 0.743E+02 0.159E+03 -.609E+02 -.967E+00 -.311E+01 0.744E+00 0.294E-03 -.435E-03 -.246E-03
0.108E+02 0.423E+02 -.274E+02 -.109E+02 -.451E+02 0.292E+02 0.585E-01 0.272E+01 -.175E+01 -.448E-04 -.548E-04 0.730E-04
0.451E+02 0.142E+02 0.281E+02 -.476E+02 -.141E+02 -.302E+02 0.242E+01 -.762E-01 0.203E+01 -.629E-04 -.567E-06 0.252E-04
-.296E+02 0.265E+02 0.390E+02 0.308E+02 -.280E+02 -.416E+02 -.119E+01 0.155E+01 0.258E+01 0.428E-04 0.782E-05 -.879E-04
-.448E+02 0.934E+01 -.294E+02 0.469E+02 -.935E+01 0.319E+02 -.205E+01 -.190E-01 -.242E+01 0.491E-04 0.518E-04 0.412E-04
0.508E+02 -.170E+02 -.946E+01 -.539E+02 0.176E+02 0.921E+01 0.309E+01 -.684E+00 0.275E+00 -.225E-04 -.204E-04 0.712E-04
-.692E+01 -.238E+02 -.488E+02 0.817E+01 0.250E+02 0.515E+02 -.126E+01 -.119E+01 -.267E+01 0.110E-04 0.527E-05 0.572E-04
-.254E+01 -.212E+02 0.154E+02 0.544E+01 0.248E+02 -.170E+02 -.300E+01 -.362E+01 0.170E+01 0.350E-04 -.107E-05 0.333E-04
0.447E+01 -.313E+02 0.438E+02 -.535E+01 0.329E+02 -.465E+02 0.942E+00 -.160E+01 0.265E+01 0.383E-04 0.195E-04 -.532E-04
-.375E+02 -.347E+02 -.181E+02 0.396E+02 0.363E+02 0.198E+02 -.206E+01 -.164E+01 -.170E+01 -.159E-04 0.245E-05 0.579E-06
0.267E+02 -.536E+00 0.840E+00 -.297E+02 -.299E+01 0.820E+00 0.302E+01 0.365E+01 -.169E+01 0.557E-04 0.329E-04 0.337E-04
-----------------------------------------------------------------------------------------------
-.109E+01 -.882E+01 -.110E+02 -.568E-13 -.884E-13 -.185E-13 0.108E+01 0.881E+01 0.110E+02 0.616E-03 0.543E-03 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71044 2.23510 4.91783 0.041786 0.074477 -0.043133
5.76009 4.60061 4.05300 -0.021963 -0.087978 0.028292
3.22686 3.49269 6.79672 -0.030960 0.092671 -0.025971
3.75348 5.77640 5.43573 0.003581 -0.028436 -0.096072
3.30667 2.20693 5.77113 0.060311 -0.062859 -0.057557
6.07425 3.03990 4.47086 -0.083466 -0.036253 0.042641
3.01647 5.12739 6.74005 -0.178655 -0.078056 0.284139
5.09671 6.02526 4.53137 0.106906 0.107534 -0.121141
3.27985 0.96396 6.57775 0.009951 -0.008765 0.067530
2.16645 2.25192 4.81361 0.005161 0.027366 -0.021840
6.62210 2.33630 3.28821 0.026703 0.027910 -0.060809
7.03282 3.04885 5.60791 0.032201 -0.028057 0.052860
1.56787 5.44526 6.61355 0.011888 -0.024028 0.022942
3.60717 5.68458 7.98694 -0.009529 -0.010867 -0.003814
3.28793 8.73867 4.39761 -0.098679 -0.013153 0.031849
4.67470 6.75825 3.31396 0.068003 -0.018782 -0.033062
6.08199 6.80061 5.34173 0.009969 -0.057776 -0.036136
2.83500 8.19251 4.65262 0.046794 0.125050 -0.030718
-----------------------------------------------------------------------------------
total drift: -0.011607 -0.004780 0.009280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3237041205 eV
energy without entropy= -91.3387089412 energy(sigma->0) = -91.32870573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.239 2.966 0.005 4.210
4 1.235 2.984 0.005 4.224
5 0.673 0.958 0.305 1.935
6 0.672 0.955 0.305 1.931
7 0.673 0.960 0.309 1.942
8 0.673 0.958 0.308 1.940
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 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 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
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): 157.193
User time (sec): 156.401
System time (sec): 0.792
Elapsed time (sec): 157.333
Maximum memory used (kb): 890484.
Average memory used (kb): N/A
Minor page faults: 179287
Major page faults: 0
Voluntary context switches: 2462