./iterations/neb0_image09_iter148_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 03:23:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.495- 5 1.64 6 1.64
2 0.567 0.453 0.400- 6 1.64 8 1.65
3 0.325 0.350 0.678- 7 1.64 5 1.65
4 0.374 0.580 0.542- 8 1.63 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.513 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.509 0.598 0.452- 17 1.49 16 1.49 4 1.63 2 1.65
9 0.337 0.097 0.672- 5 1.48
10 0.218 0.213 0.490- 5 1.49
11 0.660 0.229 0.326- 6 1.48
12 0.704 0.304 0.556- 6 1.49
13 0.153 0.541 0.657- 7 1.49
14 0.355 0.570 0.798- 7 1.49
15 0.320 0.897 0.422- 18 0.74
16 0.473 0.678 0.332- 8 1.49
17 0.614 0.664 0.535- 8 1.49
18 0.294 0.855 0.477- 15 0.74
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)
0.471954500 0.216745630 0.494679210
0.566665070 0.452892130 0.399793890
0.325028690 0.350404500 0.678128820
0.373764970 0.579919020 0.542196530
0.333993370 0.215633350 0.583364020
0.604586190 0.299171660 0.444382350
0.298640520 0.512565140 0.672714310
0.508665120 0.597873010 0.452321370
0.336779750 0.096892060 0.672384730
0.218129470 0.212559550 0.489602600
0.659549600 0.229084480 0.325857030
0.703526260 0.303732680 0.555576070
0.153443740 0.540686690 0.657120930
0.354661240 0.569761470 0.797904320
0.320246390 0.897302930 0.422171720
0.473269500 0.677848540 0.331725190
0.613509560 0.664422460 0.534539500
0.293672200 0.855022630 0.476595200
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)
0.47195450 0.21674563 0.49467921
0.56666507 0.45289213 0.39979389
0.32502869 0.35040450 0.67812882
0.37376497 0.57991902 0.54219653
0.33399337 0.21563335 0.58336402
0.60458619 0.29917166 0.44438235
0.29864052 0.51256514 0.67271431
0.50866512 0.59787301 0.45232137
0.33677975 0.09689206 0.67238473
0.21812947 0.21255955 0.48960260
0.65954960 0.22908448 0.32585703
0.70352626 0.30373268 0.55557607
0.15344374 0.54068669 0.65712093
0.35466124 0.56976147 0.79790432
0.32024639 0.89730293 0.42217172
0.47326950 0.67784854 0.33172519
0.61350956 0.66442246 0.53453950
0.29367220 0.85502263 0.47659520
position of ions in cartesian coordinates (Angst):
4.71954500 2.16745630 4.94679210
5.66665070 4.52892130 3.99793890
3.25028690 3.50404500 6.78128820
3.73764970 5.79919020 5.42196530
3.33993370 2.15633350 5.83364020
6.04586190 2.99171660 4.44382350
2.98640520 5.12565140 6.72714310
5.08665120 5.97873010 4.52321370
3.36779750 0.96892060 6.72384730
2.18129470 2.12559550 4.89602600
6.59549600 2.29084480 3.25857030
7.03526260 3.03732680 5.55576070
1.53443740 5.40686690 6.57120930
3.54661240 5.69761470 7.97904320
3.20246390 8.97302930 4.22171720
4.73269500 6.77848540 3.31725190
6.13509560 6.64422460 5.34539500
2.93672200 8.55022630 4.76595200
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3745172E+03 (-0.1428431E+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 = 1071.93126396
-Hartree energ DENC = -2862.88330771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08344250
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01966534
eigenvalues EBANDS = -267.35866381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.51721827 eV
energy without entropy = 374.49755293 energy(sigma->0) = 374.51066316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3712335E+03 (-0.3583913E+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 = 1071.93126396
-Hartree energ DENC = -2862.88330771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08344250
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145433
eigenvalues EBANDS = -638.57394438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28372669 eV
energy without entropy = 3.28227236 energy(sigma->0) = 3.28324191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001112E+03 (-0.9978125E+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 = 1071.93126396
-Hartree energ DENC = -2862.88330771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08344250
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428630
eigenvalues EBANDS = -738.69795468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82745164 eV
energy without entropy = -96.84173794 energy(sigma->0) = -96.83221374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4448487E+01 (-0.4438183E+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 = 1071.93126396
-Hartree energ DENC = -2862.88330771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08344250
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793886
eigenvalues EBANDS = -743.15009374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27593814 eV
energy without entropy = -101.29387700 energy(sigma->0) = -101.28191776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8623031E-01 (-0.8619076E-01)
number of electron 49.9999948 magnetization
augmentation part 2.7011217 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -2862.88330771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08344250
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01758257
eigenvalues EBANDS = -743.23596776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36216845 eV
energy without entropy = -101.37975102 energy(sigma->0) = -101.36802930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8683556E+01 (-0.3094520E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1319491 magnetization
Broyden mixing:
rms(total) = 0.11928E+01 rms(broyden)= 0.11925E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -2964.86298956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93119925
PAW double counting = 3159.02252203 -3097.41537182
entropy T*S EENTRO = 0.01655666
eigenvalues EBANDS = -637.93694407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67861236 eV
energy without entropy = -92.69516903 energy(sigma->0) = -92.68413125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8771047E+00 (-0.1726728E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0463981 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1112 1.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -2991.26366734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12120566
PAW double counting = 4880.24129499 -4818.75918466
entropy T*S EENTRO = 0.01469163
eigenvalues EBANDS = -612.72226312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80150769 eV
energy without entropy = -91.81619932 energy(sigma->0) = -91.80640490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3773686E+00 (-0.5435693E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0648131 magnetization
Broyden mixing:
rms(total) = 0.16280E+00 rms(broyden)= 0.16279E+00
rms(prec ) = 0.22158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1968 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3006.92875513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43176828
PAW double counting = 5652.18846711 -5590.71975114
entropy T*S EENTRO = 0.01358013
eigenvalues EBANDS = -597.97586348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42413907 eV
energy without entropy = -91.43771920 energy(sigma->0) = -91.42866578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8111384E-01 (-0.1328269E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0674331 magnetization
Broyden mixing:
rms(total) = 0.42457E-01 rms(broyden)= 0.42436E-01
rms(prec ) = 0.85325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
2.4297 1.0983 1.0983 1.6975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3022.61030993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43337590
PAW double counting = 5955.35982011 -5893.94316663
entropy T*S EENTRO = 0.01347799
eigenvalues EBANDS = -583.16263783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34302523 eV
energy without entropy = -91.35650322 energy(sigma->0) = -91.34751789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8196785E-02 (-0.4503812E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0565754 magnetization
Broyden mixing:
rms(total) = 0.30249E-01 rms(broyden)= 0.30237E-01
rms(prec ) = 0.53188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
2.4654 2.4654 0.9455 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3032.45779085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81904668
PAW double counting = 5967.58375887 -5906.18294077
entropy T*S EENTRO = 0.01373905
eigenvalues EBANDS = -573.67705658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33482844 eV
energy without entropy = -91.34856750 energy(sigma->0) = -91.33940813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4139970E-02 (-0.1208614E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0634671 magnetization
Broyden mixing:
rms(total) = 0.12980E-01 rms(broyden)= 0.12972E-01
rms(prec ) = 0.29233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
2.7979 2.0035 1.8281 0.9504 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3033.68010574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73302314
PAW double counting = 5891.67787537 -5830.23142819
entropy T*S EENTRO = 0.01370139
eigenvalues EBANDS = -572.41844954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33896841 eV
energy without entropy = -91.35266981 energy(sigma->0) = -91.34353555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3168128E-02 (-0.2880745E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0643051 magnetization
Broyden mixing:
rms(total) = 0.11354E-01 rms(broyden)= 0.11353E-01
rms(prec ) = 0.19561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
3.6206 2.5714 1.9913 0.9874 1.0127 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3036.65859079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82627626
PAW double counting = 5904.09936119 -5842.64843236
entropy T*S EENTRO = 0.01364069
eigenvalues EBANDS = -569.54080669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34213654 eV
energy without entropy = -91.35577723 energy(sigma->0) = -91.34668344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3748142E-02 (-0.1461747E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0619727 magnetization
Broyden mixing:
rms(total) = 0.42889E-02 rms(broyden)= 0.42858E-02
rms(prec ) = 0.87024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
4.3779 2.5558 2.1439 1.3549 0.9539 1.0261 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.30955169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84214301
PAW double counting = 5905.16001516 -5843.71006066
entropy T*S EENTRO = 0.01367825
eigenvalues EBANDS = -567.90852391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34588469 eV
energy without entropy = -91.35956294 energy(sigma->0) = -91.35044410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3099658E-02 (-0.5859627E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0613060 magnetization
Broyden mixing:
rms(total) = 0.36151E-02 rms(broyden)= 0.36132E-02
rms(prec ) = 0.58215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
5.4354 2.6579 2.3485 1.4691 0.9174 1.1000 1.1000 1.0876 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.94586900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85181388
PAW double counting = 5912.18051954 -5850.73228018
entropy T*S EENTRO = 0.01373027
eigenvalues EBANDS = -567.28331402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34898434 eV
energy without entropy = -91.36271462 energy(sigma->0) = -91.35356110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1663976E-02 (-0.1402856E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0609551 magnetization
Broyden mixing:
rms(total) = 0.34057E-02 rms(broyden)= 0.34053E-02
rms(prec ) = 0.47636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
6.2328 2.8129 2.3639 1.9887 1.1656 1.1656 0.9529 0.9529 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3039.13347328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85427767
PAW double counting = 5913.08303582 -5851.63605076
entropy T*S EENTRO = 0.01370470
eigenvalues EBANDS = -567.09855763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35064832 eV
energy without entropy = -91.36435302 energy(sigma->0) = -91.35521655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1261475E-02 (-0.3279611E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0623390 magnetization
Broyden mixing:
rms(total) = 0.17226E-02 rms(broyden)= 0.17203E-02
rms(prec ) = 0.24765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
6.9087 3.2449 2.5347 1.9910 1.3482 1.1473 1.1473 0.9473 0.9473 1.0527
1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.94109281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83791939
PAW double counting = 5905.84277833 -5844.39267344
entropy T*S EENTRO = 0.01368640
eigenvalues EBANDS = -567.27894281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35190979 eV
energy without entropy = -91.36559620 energy(sigma->0) = -91.35647193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4136162E-03 (-0.4740737E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0621518 magnetization
Broyden mixing:
rms(total) = 0.11290E-02 rms(broyden)= 0.11288E-02
rms(prec ) = 0.14577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0718
7.1202 3.7632 2.6622 2.3551 1.7286 1.1062 1.1062 1.0769 1.0769 0.9287
0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.98088264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84016256
PAW double counting = 5907.06498322 -5845.61570551
entropy T*S EENTRO = 0.01370540
eigenvalues EBANDS = -567.24100160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35232341 eV
energy without entropy = -91.36602881 energy(sigma->0) = -91.35689188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2414350E-03 (-0.3742641E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0619895 magnetization
Broyden mixing:
rms(total) = 0.74311E-03 rms(broyden)= 0.74282E-03
rms(prec ) = 0.92251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0563
7.3614 4.2030 2.6512 2.3548 1.8362 1.1599 1.1599 1.0804 1.0804 0.9250
0.9250 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.95299754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83893184
PAW double counting = 5907.08382762 -5845.63443126
entropy T*S EENTRO = 0.01371077
eigenvalues EBANDS = -567.26802142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35256484 eV
energy without entropy = -91.36627562 energy(sigma->0) = -91.35713510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4162661E-04 (-0.5244760E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0618656 magnetization
Broyden mixing:
rms(total) = 0.26739E-03 rms(broyden)= 0.26715E-03
rms(prec ) = 0.38213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0433
7.6162 4.3028 2.6301 2.3810 1.8238 1.5001 1.1004 1.1004 1.1364 1.1364
0.9602 0.9602 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.96458124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83993059
PAW double counting = 5907.99247354 -5846.54343819
entropy T*S EENTRO = 0.01370311
eigenvalues EBANDS = -567.25710944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35260647 eV
energy without entropy = -91.36630958 energy(sigma->0) = -91.35717418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3504253E-04 (-0.8221532E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0618884 magnetization
Broyden mixing:
rms(total) = 0.35329E-03 rms(broyden)= 0.35304E-03
rms(prec ) = 0.45499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.8294 4.5710 2.6984 2.5192 1.7669 1.7669 1.0319 1.0319 1.1753 1.1753
1.1172 1.1172 0.9150 0.9150 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.95877744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83969181
PAW double counting = 5908.02534868 -5846.57628622
entropy T*S EENTRO = 0.01369664
eigenvalues EBANDS = -567.26273015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35264151 eV
energy without entropy = -91.36633816 energy(sigma->0) = -91.35720706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1003194E-04 (-0.1608028E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0618813 magnetization
Broyden mixing:
rms(total) = 0.25946E-03 rms(broyden)= 0.25944E-03
rms(prec ) = 0.33080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.9443 4.7774 2.7499 2.7499 2.0381 1.8453 1.1611 1.1611 1.1103 1.1103
1.0952 1.0952 0.9235 0.9235 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.95753100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83965190
PAW double counting = 5908.11808148 -5846.66906130
entropy T*S EENTRO = 0.01370044
eigenvalues EBANDS = -567.26390821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35265155 eV
energy without entropy = -91.36635199 energy(sigma->0) = -91.35721836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.5277468E-05 (-0.2209985E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0618813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.93126396
-Hartree energ DENC = -3038.95923112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83973458
PAW double counting = 5908.23441139 -5846.78544989
entropy T*S EENTRO = 0.01370473
eigenvalues EBANDS = -567.26224166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35265682 eV
energy without entropy = -91.36636155 energy(sigma->0) = -91.35722507
--------------------------------------------------------------------------------------------------------
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 -79.7069 2 -79.6846 3 -79.7572 4 -79.7844 5 -93.1643
6 -93.1167 7 -93.2102 8 -93.1099 9 -39.7064 10 -39.6728
11 -39.6772 12 -39.6180 13 -39.7432 14 -39.7442 15 -40.4962
16 -39.6084 17 -39.6204 18 -40.5016
E-fermi : -5.7135 XC(G=0): -2.5977 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3407 2.00000
2 -23.8321 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.003 0.049 0.023 -0.003
-16.766 20.573 0.050 0.024 -0.004 -0.063 -0.030 0.004
-0.039 0.050 -10.250 0.014 -0.038 12.661 -0.018 0.050
-0.019 0.024 0.014 -10.256 0.065 -0.018 12.670 -0.087
0.003 -0.004 -0.038 0.065 -10.349 0.050 -0.087 12.793
0.049 -0.063 12.661 -0.018 0.050 -15.559 0.025 -0.068
0.023 -0.030 -0.018 12.670 -0.087 0.025 -15.571 0.118
-0.003 0.004 0.050 -0.087 12.793 -0.068 0.118 -15.737
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.136 0.064 -0.010 0.055 0.026 -0.004
0.578 0.141 0.127 0.060 -0.009 0.025 0.012 -0.002
0.136 0.127 2.263 -0.031 0.075 0.277 -0.019 0.051
0.064 0.060 -0.031 2.300 -0.127 -0.019 0.291 -0.089
-0.010 -0.009 0.075 -0.127 2.469 0.051 -0.089 0.414
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-0.004 -0.002 0.051 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 101.14884 1223.62162 -252.84131 -49.43208 -51.72703 -738.71686
Hartree 803.72475 1678.23461 556.99377 -40.58145 -32.38096 -475.86197
E(xc) -204.64577 -204.06103 -204.76990 0.01216 -0.11645 -0.66735
Local -1484.57212 -3461.48300 -890.56247 91.19743 79.63236 1188.33174
n-local 15.23760 14.29441 14.76905 -0.33337 0.36551 0.89989
augment 7.62485 6.97876 7.91237 0.02030 0.07637 0.81314
Kinetic 751.47558 732.03341 758.08987 -0.72203 4.12933 24.72764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4732174 -2.8481701 -2.8755773 0.1609740 -0.0208816 -0.4737677
in kB -3.9625329 -4.5632736 -4.6071848 0.2579090 -0.0334560 -0.7590599
external PRESSURE = -4.3776638 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.184E+03 0.576E+02 0.366E+02 -.200E+03 -.653E+02 -.115E+01 0.159E+02 0.760E+01 0.685E-04 -.555E-03 -.202E-03
-.124E+03 -.441E+02 0.168E+03 0.128E+03 0.460E+02 -.187E+03 -.389E+01 -.193E+01 0.193E+02 0.755E-04 0.194E-03 -.165E-03
0.775E+02 0.579E+02 -.191E+03 -.739E+02 -.637E+02 0.211E+03 -.365E+01 0.574E+01 -.195E+02 0.255E-04 -.264E-04 0.606E-03
0.911E+02 -.156E+03 0.143E+02 -.104E+03 0.165E+03 -.216E+02 0.125E+02 -.962E+01 0.759E+01 -.527E-05 0.253E-03 0.154E-04
0.114E+03 0.140E+03 -.198E+02 -.117E+03 -.142E+03 0.195E+02 0.239E+01 0.242E+01 0.293E+00 0.395E-03 0.205E-03 0.200E-04
-.166E+03 0.789E+02 0.408E+02 0.169E+03 -.801E+02 -.406E+02 -.343E+01 0.122E+01 -.215E+00 -.325E-03 -.509E-03 0.179E-03
0.108E+03 -.912E+02 -.129E+03 -.110E+03 0.928E+02 0.132E+03 0.185E+01 -.148E+01 -.248E+01 0.151E-03 -.261E-03 0.334E-04
-.776E+02 -.153E+03 0.593E+02 0.792E+02 0.156E+03 -.597E+02 -.127E+01 -.303E+01 0.459E-01 -.201E-03 0.270E-03 0.147E-03
0.875E+01 0.411E+02 -.307E+02 -.869E+01 -.436E+02 0.327E+02 -.680E-01 0.258E+01 -.192E+01 -.486E-05 -.504E-04 0.277E-04
0.455E+02 0.156E+02 0.263E+02 -.479E+02 -.157E+02 -.283E+02 0.245E+01 0.766E-01 0.199E+01 -.183E-04 -.587E-05 -.374E-05
-.296E+02 0.262E+02 0.391E+02 0.308E+02 -.277E+02 -.417E+02 -.120E+01 0.153E+01 0.258E+01 0.168E-04 -.551E-04 -.537E-04
-.457E+02 0.802E+01 -.283E+02 0.478E+02 -.792E+01 0.306E+02 -.210E+01 -.869E-01 -.235E+01 0.345E-04 -.804E-05 0.500E-04
0.510E+02 -.160E+02 -.822E+01 -.541E+02 0.166E+02 0.790E+01 0.311E+01 -.609E+00 0.344E+00 -.296E-04 -.375E-05 0.405E-04
-.573E+01 -.242E+02 -.486E+02 0.693E+01 0.254E+02 0.513E+02 -.121E+01 -.122E+01 -.270E+01 0.202E-04 0.215E-04 0.523E-04
0.210E+01 -.133E+02 0.248E+02 -.709E-01 0.166E+02 -.290E+02 -.188E+01 -.297E+01 0.386E+01 0.473E-04 -.519E-05 0.315E-04
0.252E+01 -.324E+02 0.423E+02 -.325E+01 0.341E+02 -.448E+02 0.763E+00 -.171E+01 0.258E+01 0.902E-05 0.662E-04 -.384E-04
-.396E+02 -.326E+02 -.188E+02 0.418E+02 0.340E+02 0.205E+02 -.222E+01 -.141E+01 -.173E+01 -.107E-04 0.389E-04 0.191E-04
0.195E+02 0.275E+01 -.911E+01 -.216E+02 -.599E+01 0.133E+02 0.189E+01 0.301E+01 -.384E+01 0.612E-04 0.200E-04 0.138E-04
-----------------------------------------------------------------------------------------------
-.291E+01 -.845E+01 -.114E+02 0.568E-13 0.123E-12 0.568E-13 0.288E+01 0.844E+01 0.114E+02 0.310E-03 -.410E-03 0.773E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71955 2.16746 4.94679 -0.008302 -0.020835 -0.036119
5.66665 4.52892 3.99794 -0.075120 -0.014433 0.052793
3.25029 3.50405 6.78129 -0.028477 -0.069926 -0.038010
3.73765 5.79919 5.42197 -0.359042 -0.145376 0.302987
3.33993 2.15633 5.83364 -0.011470 0.021742 0.019051
6.04586 2.99172 4.44382 0.056047 0.006865 -0.020535
2.98641 5.12565 6.72714 0.069040 0.087566 -0.126871
5.08665 5.97873 4.52321 0.328459 0.104921 -0.330852
3.36780 0.96892 6.72385 -0.012107 0.028267 0.027717
2.18129 2.12560 4.89603 0.008199 -0.000981 0.022230
6.59550 2.29084 3.25857 -0.017982 0.003976 -0.039262
7.03526 3.03733 5.55576 0.019285 0.013608 0.036852
1.53444 5.40687 6.57121 0.001444 -0.016860 0.024173
3.54661 5.69761 7.97904 -0.009941 0.018065 0.010105
3.20246 8.97303 4.22172 0.151915 0.277756 -0.329659
4.73270 6.77849 3.31725 0.034518 -0.075017 0.082264
6.13510 6.64422 5.34540 0.023593 0.015735 0.019076
2.93672 8.55023 4.76595 -0.170062 -0.235073 0.324060
-----------------------------------------------------------------------------------
total drift: -0.020979 -0.015951 0.011531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3526568235 eV
energy without entropy= -91.3663615537 energy(sigma->0) = -91.35722507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.237 2.970 0.005 4.212
3 1.237 2.969 0.005 4.212
4 1.235 2.979 0.005 4.219
5 0.673 0.955 0.304 1.932
6 0.672 0.958 0.307 1.937
7 0.673 0.954 0.303 1.930
8 0.672 0.959 0.310 1.942
9 0.152 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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.398
User time (sec): 158.646
System time (sec): 0.752
Elapsed time (sec): 159.544
Maximum memory used (kb): 886104.
Average memory used (kb): N/A
Minor page faults: 135371
Major page faults: 0
Voluntary context switches: 2521