iterations/neb0_image08_iter67_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:36:16
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 0.488- 6 1.64 5 1.64
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.355 0.674- 7 1.64 5 1.65
4 0.367 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.102 0.666- 5 1.48
10 0.218 0.225 0.486- 5 1.49
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.317 0.558- 6 1.49
13 0.152 0.538 0.665- 7 1.48
14 0.356 0.574 0.799- 7 1.49
15 0.333 0.837 0.415- 18 0.75
16 0.474 0.684 0.332- 8 1.48
17 0.606 0.670 0.540- 8 1.49
18 0.318 0.817 0.487- 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)
0.471850150 0.216904950 0.488302740
0.556399590 0.458587570 0.401870900
0.331103270 0.354558220 0.674305430
0.366590810 0.586610310 0.543906130
0.334249990 0.221058890 0.578021120
0.601831420 0.306653480 0.443875450
0.298043110 0.515563290 0.674911890
0.503320800 0.604643310 0.453935840
0.331263410 0.101865710 0.666097270
0.217821030 0.224873620 0.485741440
0.662790830 0.243748390 0.324301850
0.696335180 0.317342160 0.558256860
0.151598910 0.537791220 0.664904240
0.355634730 0.573612050 0.799031470
0.333229550 0.837342000 0.415280280
0.473567540 0.683728180 0.332294000
0.606180890 0.670238500 0.539501010
0.318274930 0.817396110 0.486520100
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)
0.47185015 0.21690495 0.48830274
0.55639959 0.45858757 0.40187090
0.33110327 0.35455822 0.67430543
0.36659081 0.58661031 0.54390613
0.33424999 0.22105889 0.57802112
0.60183142 0.30665348 0.44387545
0.29804311 0.51556329 0.67491189
0.50332080 0.60464331 0.45393584
0.33126341 0.10186571 0.66609727
0.21782103 0.22487362 0.48574144
0.66279083 0.24374839 0.32430185
0.69633518 0.31734216 0.55825686
0.15159891 0.53779122 0.66490424
0.35563473 0.57361205 0.79903147
0.33322955 0.83734200 0.41528028
0.47356754 0.68372818 0.33229400
0.60618089 0.67023850 0.53950101
0.31827493 0.81739611 0.48652010
position of ions in cartesian coordinates (Angst):
4.71850150 2.16904950 4.88302740
5.56399590 4.58587570 4.01870900
3.31103270 3.54558220 6.74305430
3.66590810 5.86610310 5.43906130
3.34249990 2.21058890 5.78021120
6.01831420 3.06653480 4.43875450
2.98043110 5.15563290 6.74911890
5.03320800 6.04643310 4.53935840
3.31263410 1.01865710 6.66097270
2.17821030 2.24873620 4.85741440
6.62790830 2.43748390 3.24301850
6.96335180 3.17342160 5.58256860
1.51598910 5.37791220 6.64904240
3.55634730 5.73612050 7.99031470
3.33229550 8.37342000 4.15280280
4.73567540 6.83728180 3.32294000
6.06180890 6.70238500 5.39501010
3.18274930 8.17396110 4.86520100
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4065 (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) : 0.3766423E+03 (-0.1428378E+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 = 1105.89211886
-Hartree energ DENC = -2895.96519292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26549365
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00650859
eigenvalues EBANDS = -266.28144061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.64230555 eV
energy without entropy = 376.63579697 energy(sigma->0) = 376.64013602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727720E+03 (-0.3591212E+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 = 1105.89211886
-Hartree energ DENC = -2895.96519292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26549365
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00486994
eigenvalues EBANDS = -639.05179997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87030755 eV
energy without entropy = 3.86543761 energy(sigma->0) = 3.86868423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1006618E+03 (-0.1003326E+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 = 1105.89211886
-Hartree energ DENC = -2895.96519292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26549365
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521226
eigenvalues EBANDS = -739.72397340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79152356 eV
energy without entropy = -96.80673582 energy(sigma->0) = -96.79659431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4342584E+01 (-0.4332790E+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 = 1105.89211886
-Hartree energ DENC = -2895.96519292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26549365
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994564
eigenvalues EBANDS = -744.07129105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13410783 eV
energy without entropy = -101.15405347 energy(sigma->0) = -101.14075638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8470640E-01 (-0.8466927E-01)
number of electron 49.9999899 magnetization
augmentation part 2.6984839 magnetization
Broyden mixing:
rms(total) = 0.22761E+01 rms(broyden)= 0.22752E+01
rms(prec ) = 0.27779E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -2895.96519292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26549365
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01954387
eigenvalues EBANDS = -744.15559567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21881423 eV
energy without entropy = -101.23835810 energy(sigma->0) = -101.22532885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8643914E+01 (-0.3082548E+01)
number of electron 49.9999911 magnetization
augmentation part 2.1316205 magnetization
Broyden mixing:
rms(total) = 0.11930E+01 rms(broyden)= 0.11926E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -2998.04145293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06893783
PAW double counting = 3167.30787057 -3105.70266815
entropy T*S EENTRO = 0.01844345
eigenvalues EBANDS = -638.75330131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57490049 eV
energy without entropy = -92.59334393 energy(sigma->0) = -92.58104830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8724608E+00 (-0.1692443E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0445981 magnetization
Broyden mixing:
rms(total) = 0.48136E+00 rms(broyden)= 0.48129E+00
rms(prec ) = 0.58603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1130 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3024.92626968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25128194
PAW double counting = 4904.89133843 -4843.41731877
entropy T*S EENTRO = 0.01611138
eigenvalues EBANDS = -613.04485304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70243968 eV
energy without entropy = -91.71855106 energy(sigma->0) = -91.70781014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809917E+00 (-0.5560017E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0641516 magnetization
Broyden mixing:
rms(total) = 0.16269E+00 rms(broyden)= 0.16268E+00
rms(prec ) = 0.22286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.1916 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3040.80091792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54988005
PAW double counting = 5682.15309814 -5620.69072656
entropy T*S EENTRO = 0.01461529
eigenvalues EBANDS = -598.07466706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32144801 eV
energy without entropy = -91.33606330 energy(sigma->0) = -91.32631977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8442022E-01 (-0.1301805E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0662226 magnetization
Broyden mixing:
rms(total) = 0.42580E-01 rms(broyden)= 0.42557E-01
rms(prec ) = 0.86961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
2.4738 1.0963 1.0963 1.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3056.73492272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54838869
PAW double counting = 5988.94060412 -5927.53229722
entropy T*S EENTRO = 0.01453281
eigenvalues EBANDS = -583.00060354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23702779 eV
energy without entropy = -91.25156061 energy(sigma->0) = -91.24187206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9581259E-02 (-0.4855434E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0552999 magnetization
Broyden mixing:
rms(total) = 0.31224E-01 rms(broyden)= 0.31211E-01
rms(prec ) = 0.54177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.5085 2.5085 0.9495 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3067.23075413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95758015
PAW double counting = 6003.94614898 -5942.55316202
entropy T*S EENTRO = 0.01487061
eigenvalues EBANDS = -572.88940018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22744653 eV
energy without entropy = -91.24231715 energy(sigma->0) = -91.23240341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4981133E-02 (-0.1547217E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0635670 magnetization
Broyden mixing:
rms(total) = 0.16798E-01 rms(broyden)= 0.16790E-01
rms(prec ) = 0.31331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
2.8306 2.0065 2.0065 0.9384 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3068.26779672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83944578
PAW double counting = 5909.49472994 -5848.05028896
entropy T*S EENTRO = 0.01479787
eigenvalues EBANDS = -571.79058563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23242767 eV
energy without entropy = -91.24722553 energy(sigma->0) = -91.23736029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2751908E-02 (-0.3206302E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0642101 magnetization
Broyden mixing:
rms(total) = 0.13476E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.21333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
3.7724 2.6126 1.9776 0.9635 1.0729 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3071.25189566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94087143
PAW double counting = 5933.22737745 -5871.78061113
entropy T*S EENTRO = 0.01474722
eigenvalues EBANDS = -568.91293894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23517958 eV
energy without entropy = -91.24992679 energy(sigma->0) = -91.24009531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4053729E-02 (-0.2848230E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0597857 magnetization
Broyden mixing:
rms(total) = 0.54330E-02 rms(broyden)= 0.54253E-02
rms(prec ) = 0.94413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
4.3632 2.5156 2.2373 1.3278 0.9807 1.0169 1.1377 1.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.13007765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97315853
PAW double counting = 5941.36894212 -5879.92767250
entropy T*S EENTRO = 0.01481533
eigenvalues EBANDS = -567.06566918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23923330 eV
energy without entropy = -91.25404863 energy(sigma->0) = -91.24417175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2867810E-02 (-0.4814614E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0600949 magnetization
Broyden mixing:
rms(total) = 0.36116E-02 rms(broyden)= 0.36107E-02
rms(prec ) = 0.58331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
5.8078 2.7362 2.4663 1.6803 0.9184 1.0761 1.0761 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.59945658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97733940
PAW double counting = 5945.73575111 -5884.29372169
entropy T*S EENTRO = 0.01483950
eigenvalues EBANDS = -566.60412292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24210111 eV
energy without entropy = -91.25694062 energy(sigma->0) = -91.24704761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2266397E-02 (-0.2141411E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0601166 magnetization
Broyden mixing:
rms(total) = 0.29152E-02 rms(broyden)= 0.29150E-02
rms(prec ) = 0.40682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
6.2371 2.7564 2.3560 1.9515 1.1671 1.1671 0.9443 0.9443 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.82311978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97810734
PAW double counting = 5945.30194342 -5883.86155465
entropy T*S EENTRO = 0.01483447
eigenvalues EBANDS = -566.38184837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24436751 eV
energy without entropy = -91.25920198 energy(sigma->0) = -91.24931234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9582492E-03 (-0.2042650E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0611947 magnetization
Broyden mixing:
rms(total) = 0.14979E-02 rms(broyden)= 0.14961E-02
rms(prec ) = 0.22128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
6.9059 3.2143 2.5399 2.0357 1.2678 0.9343 0.9343 1.1548 1.1548 1.1063
1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.61604946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96307998
PAW double counting = 5937.58578007 -5876.14252137
entropy T*S EENTRO = 0.01481042
eigenvalues EBANDS = -566.57769546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24532576 eV
energy without entropy = -91.26013618 energy(sigma->0) = -91.25026257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.4310720E-03 (-0.3163503E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0611941 magnetization
Broyden mixing:
rms(total) = 0.14033E-02 rms(broyden)= 0.14032E-02
rms(prec ) = 0.17811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1025
7.3079 3.7748 2.6483 2.2710 1.8408 1.1839 1.1839 1.1207 1.1207 0.9018
0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.61953335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96300159
PAW double counting = 5938.40411035 -5876.96125978
entropy T*S EENTRO = 0.01482128
eigenvalues EBANDS = -566.57416699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24575683 eV
energy without entropy = -91.26057812 energy(sigma->0) = -91.25069726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2301724E-03 (-0.4201775E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0608437 magnetization
Broyden mixing:
rms(total) = 0.60708E-03 rms(broyden)= 0.60650E-03
rms(prec ) = 0.78332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.4187 4.1591 2.5471 2.4814 1.8159 1.1207 1.1207 1.0533 1.0533 0.9278
0.9278 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.61638170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96365713
PAW double counting = 5939.58365196 -5878.14125320
entropy T*S EENTRO = 0.01483074
eigenvalues EBANDS = -566.57776198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24598700 eV
energy without entropy = -91.26081774 energy(sigma->0) = -91.25093058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2922549E-04 (-0.3567574E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0608060 magnetization
Broyden mixing:
rms(total) = 0.30773E-03 rms(broyden)= 0.30763E-03
rms(prec ) = 0.41436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0349
7.5927 4.2851 2.6300 2.4296 1.8318 1.2377 1.2377 1.1353 1.1353 0.9444
1.0442 1.0442 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.60912664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96327891
PAW double counting = 5939.51889021 -5878.07649355
entropy T*S EENTRO = 0.01482219
eigenvalues EBANDS = -566.58465740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24601623 eV
energy without entropy = -91.26083842 energy(sigma->0) = -91.25095696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3519072E-04 (-0.8090354E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0607852 magnetization
Broyden mixing:
rms(total) = 0.38619E-03 rms(broyden)= 0.38589E-03
rms(prec ) = 0.49927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0488
7.8247 4.6719 2.6924 2.6924 1.8516 1.8516 1.1529 1.1529 1.1275 1.1275
0.9231 0.9231 0.8944 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.61389882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96367463
PAW double counting = 5939.73821327 -5878.29588551
entropy T*S EENTRO = 0.01481600
eigenvalues EBANDS = -566.58024106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24605142 eV
energy without entropy = -91.26086742 energy(sigma->0) = -91.25099009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1783864E-04 (-0.2277777E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0607755 magnetization
Broyden mixing:
rms(total) = 0.33107E-03 rms(broyden)= 0.33106E-03
rms(prec ) = 0.41875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.9222 4.8622 2.8761 2.6129 1.9704 1.9704 1.0236 1.0236 1.1335 1.1335
1.1062 1.1062 0.9388 0.9388 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.61596663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96385003
PAW double counting = 5940.06664303 -5878.62440162
entropy T*S EENTRO = 0.01481971
eigenvalues EBANDS = -566.57828385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24606926 eV
energy without entropy = -91.26088897 energy(sigma->0) = -91.25100916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3223061E-05 (-0.1785922E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0607755 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.89211886
-Hartree energ DENC = -3073.61898635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96403892
PAW double counting = 5940.25037219 -5878.80817920
entropy T*S EENTRO = 0.01482419
eigenvalues EBANDS = -566.57541229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24607248 eV
energy without entropy = -91.26089668 energy(sigma->0) = -91.25101388
--------------------------------------------------------------------------------------------------------
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 -79.6969 2 -79.6844 3 -79.7292 4 -79.7004 5 -93.1353
6 -93.1054 7 -93.1520 8 -93.1153 9 -39.7028 10 -39.6667
11 -39.7071 12 -39.6461 13 -39.7251 14 -39.7262 15 -40.3166
16 -39.6848 17 -39.6625 18 -40.3402
E-fermi : -5.7391 XC(G=0): -2.5800 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.044 -0.022 0.003 0.056 0.027 -0.004
-16.762 20.568 0.057 0.028 -0.004 -0.071 -0.035 0.005
-0.044 0.057 -10.252 0.012 -0.038 12.664 -0.015 0.050
-0.022 0.028 0.012 -10.254 0.062 -0.015 12.667 -0.084
0.003 -0.004 -0.038 0.062 -10.345 0.050 -0.084 12.789
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0.027 -0.035 -0.015 12.667 -0.084 0.021 -15.568 0.112
-0.004 0.005 0.050 -0.084 12.789 -0.068 0.112 -15.731
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.156 0.074 -0.011 0.063 0.030 -0.005
0.574 0.141 0.144 0.070 -0.011 0.029 0.014 -0.002
0.156 0.144 2.271 -0.027 0.075 0.282 -0.017 0.052
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-0.011 -0.011 0.075 -0.121 2.458 0.052 -0.085 0.410
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-0.005 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 69.29566 1261.99524 -225.40092 -76.10133 -48.00654 -723.49733
Hartree 783.51093 1711.45551 578.64183 -57.43575 -36.35334 -470.38642
E(xc) -204.78144 -204.16225 -204.84145 -0.08734 -0.06473 -0.62263
Local -1433.76637 -3534.44853 -937.54047 132.67417 82.29010 1170.11565
n-local 15.33753 14.73171 15.21976 0.15504 0.31061 0.48868
augment 7.61773 6.96986 7.82339 0.02078 0.00307 0.77975
Kinetic 752.97825 734.58031 755.63278 0.27257 1.53921 23.06287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2746482 -1.3450802 -2.9320332 -0.5018484 -0.2816235 -0.0594338
in kB -3.6443897 -2.1550569 -4.6976371 -0.8040501 -0.4512108 -0.0952235
external PRESSURE = -3.4990279 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.195E+03 0.656E+02 0.372E+02 -.213E+03 -.745E+02 -.134E+01 0.181E+02 0.894E+01 0.443E-04 -.232E-03 -.742E-05
-.117E+03 -.428E+02 0.170E+03 0.119E+03 0.438E+02 -.189E+03 -.141E+01 -.105E+01 0.189E+02 0.540E-04 0.160E-03 -.256E-03
0.671E+02 0.629E+02 -.193E+03 -.612E+02 -.685E+02 0.211E+03 -.586E+01 0.556E+01 -.185E+02 0.950E-04 -.932E-04 0.559E-03
0.974E+02 -.153E+03 0.130E+02 -.110E+03 0.163E+03 -.213E+02 0.132E+02 -.102E+02 0.821E+01 0.161E-03 0.125E-03 0.952E-04
0.118E+03 0.141E+03 -.167E+02 -.120E+03 -.143E+03 0.165E+02 0.277E+01 0.210E+01 0.198E+00 0.245E-03 0.420E-03 0.297E-03
-.172E+03 0.761E+02 0.399E+02 0.175E+03 -.767E+02 -.396E+02 -.319E+01 0.597E+00 -.292E+00 -.326E-03 0.118E-03 -.338E-04
0.110E+03 -.850E+02 -.139E+03 -.112E+03 0.866E+02 0.141E+03 0.161E+01 -.159E+01 -.194E+01 0.184E-03 -.578E-03 0.114E-03
-.804E+02 -.153E+03 0.567E+02 0.824E+02 0.156E+03 -.575E+02 -.200E+01 -.268E+01 0.785E+00 0.759E-04 -.240E-03 -.898E-04
0.108E+02 0.414E+02 -.297E+02 -.108E+02 -.440E+02 0.316E+02 0.655E-01 0.259E+01 -.192E+01 -.129E-04 -.261E-04 0.363E-04
0.463E+02 0.150E+02 0.267E+02 -.489E+02 -.149E+02 -.287E+02 0.249E+01 -.743E-01 0.198E+01 -.126E-04 0.480E-05 0.187E-04
-.315E+02 0.242E+02 0.393E+02 0.329E+02 -.256E+02 -.419E+02 -.132E+01 0.136E+01 0.262E+01 0.177E-04 -.173E-04 -.579E-04
-.459E+02 0.652E+01 -.295E+02 0.480E+02 -.636E+01 0.319E+02 -.201E+01 -.238E+00 -.243E+01 0.227E-04 0.198E-04 0.393E-04
0.517E+02 -.141E+02 -.104E+02 -.549E+02 0.146E+02 0.102E+02 0.316E+01 -.484E+00 0.227E+00 -.331E-04 -.250E-04 0.569E-04
-.609E+01 -.238E+02 -.489E+02 0.733E+01 0.250E+02 0.516E+02 -.124E+01 -.125E+01 -.267E+01 0.184E-04 0.168E-05 0.517E-04
0.716E+01 -.196E+02 0.303E+02 -.629E+01 0.211E+02 -.349E+02 -.967E+00 -.131E+01 0.474E+01 0.388E-04 0.271E-04 0.345E-04
0.106E+00 -.319E+02 0.435E+02 -.752E+00 0.336E+02 -.461E+02 0.641E+00 -.172E+01 0.267E+01 0.258E-04 0.344E-04 -.385E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 -.793E-05 0.109E-04 0.856E-05
0.173E+02 -.154E+02 -.130E+02 -.184E+02 0.142E+02 0.176E+02 0.103E+01 0.136E+01 -.473E+01 0.441E-04 0.392E-04 0.123E-04
-----------------------------------------------------------------------------------------------
-.340E+01 -.971E+01 -.150E+02 0.355E-13 -.124E-13 0.568E-13 0.341E+01 0.972E+01 0.150E+02 0.634E-03 -.252E-03 0.840E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71850 2.16905 4.88303 -0.036402 -0.057686 0.031702
5.56400 4.58588 4.01871 0.051711 -0.005521 -0.065918
3.31103 3.54558 6.74305 -0.010399 -0.047365 0.105500
3.66591 5.86610 5.43906 0.058284 0.013368 -0.098392
3.34250 2.21059 5.78021 -0.017546 -0.015253 0.019404
6.01831 3.06653 4.43875 0.050263 0.050146 -0.018134
2.98043 5.15563 6.74912 0.031775 -0.004627 -0.056190
5.03321 6.04643 4.53936 -0.005133 0.000781 0.026115
3.31263 1.01866 6.66097 0.020117 -0.037456 0.019695
2.17821 2.24874 4.85741 -0.046564 -0.021892 -0.053400
6.62791 2.43748 3.24302 0.011958 -0.055790 0.007829
6.96335 3.17342 5.58257 0.066833 -0.076935 0.040582
1.51599 5.37791 6.64904 -0.048153 -0.002113 0.022963
3.55635 5.73612 7.99031 -0.008981 -0.031919 0.034048
3.33230 8.37342 4.15280 -0.096956 0.141930 0.153493
4.73568 6.83728 3.32294 -0.006318 -0.038084 0.003030
6.06181 6.70238 5.39501 0.051583 -0.008664 -0.020997
3.18275 8.17396 4.86520 -0.066073 0.197081 -0.151331
-----------------------------------------------------------------------------------
total drift: 0.013813 0.008368 0.012709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2460724823 eV
energy without entropy= -91.2608966756 energy(sigma->0) = -91.25101388
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.236 2.977 0.005 4.219
3 1.237 2.972 0.005 4.214
4 1.236 2.977 0.005 4.218
5 0.673 0.958 0.305 1.937
6 0.673 0.961 0.309 1.943
7 0.674 0.960 0.308 1.941
8 0.674 0.958 0.307 1.939
9 0.153 0.001 0.000 0.153
10 0.153 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 0.153 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 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
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): 157.932
User time (sec): 157.116
System time (sec): 0.816
Elapsed time (sec): 158.055
Maximum memory used (kb): 888624.
Average memory used (kb): N/A
Minor page faults: 156914
Major page faults: 0
Voluntary context switches: 2759