./iterations/neb0_image08_iter153_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 03:37:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.584 0.460 0.409- 8 1.64 6 1.65
3 0.319 0.349 0.679- 5 1.64 7 1.65
4 0.376 0.572 0.542- 7 1.63 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.610 0.302 0.449- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.302 0.513 0.673- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.511 0.601 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.328 0.095 0.657- 5 1.49
10 0.218 0.224 0.479- 5 1.49
11 0.663 0.231 0.330- 6 1.48
12 0.706 0.295 0.563- 6 1.49
13 0.158 0.548 0.659- 7 1.49
14 0.364 0.569 0.796- 7 1.49
15 0.322 0.886 0.455- 18 0.75
16 0.464 0.672 0.330- 8 1.48
17 0.607 0.682 0.531- 8 1.49
18 0.276 0.827 0.457- 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)
0.471235610 0.227625250 0.493128500
0.583915220 0.459987890 0.409239970
0.318891130 0.348717200 0.679368890
0.376430050 0.572286750 0.541847120
0.330330940 0.220504020 0.577088690
0.610075470 0.302198980 0.449011580
0.301586170 0.512614480 0.673393440
0.511337250 0.601118200 0.450642480
0.328498710 0.095006730 0.657298210
0.217870430 0.223705940 0.479320600
0.662651490 0.230754670 0.329984220
0.706057200 0.295185050 0.562816970
0.157895790 0.548052160 0.658718590
0.364193630 0.568593800 0.796214100
0.322164700 0.886098450 0.455277970
0.463715610 0.671881650 0.329864810
0.607313590 0.681549750 0.531184210
0.275923240 0.826636920 0.456657470
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)
0.47123561 0.22762525 0.49312850
0.58391522 0.45998789 0.40923997
0.31889113 0.34871720 0.67936889
0.37643005 0.57228675 0.54184712
0.33033094 0.22050402 0.57708869
0.61007547 0.30219898 0.44901158
0.30158617 0.51261448 0.67339344
0.51133725 0.60111820 0.45064248
0.32849871 0.09500673 0.65729821
0.21787043 0.22370594 0.47932060
0.66265149 0.23075467 0.32998422
0.70605720 0.29518505 0.56281697
0.15789579 0.54805216 0.65871859
0.36419363 0.56859380 0.79621410
0.32216470 0.88609845 0.45527797
0.46371561 0.67188165 0.32986481
0.60731359 0.68154975 0.53118421
0.27592324 0.82663692 0.45665747
position of ions in cartesian coordinates (Angst):
4.71235610 2.27625250 4.93128500
5.83915220 4.59987890 4.09239970
3.18891130 3.48717200 6.79368890
3.76430050 5.72286750 5.41847120
3.30330940 2.20504020 5.77088690
6.10075470 3.02198980 4.49011580
3.01586170 5.12614480 6.73393440
5.11337250 6.01118200 4.50642480
3.28498710 0.95006730 6.57298210
2.17870430 2.23705940 4.79320600
6.62651490 2.30754670 3.29984220
7.06057200 2.95185050 5.62816970
1.57895790 5.48052160 6.58718590
3.64193630 5.68593800 7.96214100
3.22164700 8.86098450 4.55277970
4.63715610 6.71881650 3.29864810
6.07313590 6.81549750 5.31184210
2.75923240 8.26636920 4.56657470
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4060 (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) : 0.3746382E+03 (-0.1428162E+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 = 1079.45594294
-Hartree energ DENC = -2870.33264105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10055932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00769384
eigenvalues EBANDS = -267.31815152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.63822152 eV
energy without entropy = 374.63052768 energy(sigma->0) = 374.63565690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3708216E+03 (-0.3586998E+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 = 1079.45594294
-Hartree energ DENC = -2870.33264105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10055932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147995
eigenvalues EBANDS = -638.13353065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81662850 eV
energy without entropy = 3.81514855 energy(sigma->0) = 3.81613518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1004981E+03 (-0.1001880E+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 = 1079.45594294
-Hartree energ DENC = -2870.33264105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10055932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01480428
eigenvalues EBANDS = -738.64491690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68143342 eV
energy without entropy = -96.69623770 energy(sigma->0) = -96.68636818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4565519E+01 (-0.4552812E+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 = 1079.45594294
-Hartree energ DENC = -2870.33264105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10055932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01907195
eigenvalues EBANDS = -743.21470317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24695202 eV
energy without entropy = -101.26602397 energy(sigma->0) = -101.25330934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8956975E-01 (-0.8952021E-01)
number of electron 50.0000131 magnetization
augmentation part 2.7043812 magnetization
Broyden mixing:
rms(total) = 0.22757E+01 rms(broyden)= 0.22748E+01
rms(prec ) = 0.27789E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -2870.33264105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10055932
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01866264
eigenvalues EBANDS = -743.30386361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33652177 eV
energy without entropy = -101.35518441 energy(sigma->0) = -101.34274265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8700252E+01 (-0.3098960E+01)
number of electron 50.0000110 magnetization
augmentation part 2.1369591 magnetization
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11899E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -2972.61782340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94231314
PAW double counting = 3163.59254120 -3101.99225507
entropy T*S EENTRO = 0.02137762
eigenvalues EBANDS = -637.67351702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63626941 eV
energy without entropy = -92.65764703 energy(sigma->0) = -92.64339528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8656641E+00 (-0.1764612E+00)
number of electron 50.0000109 magnetization
augmentation part 2.0491890 magnetization
Broyden mixing:
rms(total) = 0.47975E+00 rms(broyden)= 0.47969E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1202 1.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -2999.46280770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14079219
PAW double counting = 4892.03483659 -4830.56686273
entropy T*S EENTRO = 0.01829566
eigenvalues EBANDS = -612.02595349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77060535 eV
energy without entropy = -91.78890101 energy(sigma->0) = -91.77670390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3757423E+00 (-0.5450228E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0690504 magnetization
Broyden mixing:
rms(total) = 0.16257E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1944 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3014.97301826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43235462
PAW double counting = 5660.47864453 -5599.02223384
entropy T*S EENTRO = 0.01589202
eigenvalues EBANDS = -597.41759629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39486307 eV
energy without entropy = -91.41075510 energy(sigma->0) = -91.40016041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8182742E-01 (-0.1311640E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0707443 magnetization
Broyden mixing:
rms(total) = 0.42160E-01 rms(broyden)= 0.42139E-01
rms(prec ) = 0.84858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
2.4382 1.0961 1.0961 1.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3030.75628940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43925031
PAW double counting = 5966.63634508 -5905.23498076
entropy T*S EENTRO = 0.01582610
eigenvalues EBANDS = -582.50428112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31303566 eV
energy without entropy = -91.32886175 energy(sigma->0) = -91.31831102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8304482E-02 (-0.4329056E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0606293 magnetization
Broyden mixing:
rms(total) = 0.29484E-01 rms(broyden)= 0.29472E-01
rms(prec ) = 0.52221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
2.4817 2.4817 0.9529 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3040.58202545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82463141
PAW double counting = 5979.82910915 -5918.44165291
entropy T*S EENTRO = 0.01641171
eigenvalues EBANDS = -573.04229922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30473117 eV
energy without entropy = -91.32114288 energy(sigma->0) = -91.31020174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4559275E-02 (-0.1158886E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0671592 magnetization
Broyden mixing:
rms(total) = 0.13372E-01 rms(broyden)= 0.13365E-01
rms(prec ) = 0.29016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
2.8008 1.9235 1.9235 0.9553 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3041.87726115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73879431
PAW double counting = 5901.07097628 -5839.63798869
entropy T*S EENTRO = 0.01634739
eigenvalues EBANDS = -571.71125273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30929045 eV
energy without entropy = -91.32563784 energy(sigma->0) = -91.31473958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3099838E-02 (-0.2678632E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0676882 magnetization
Broyden mixing:
rms(total) = 0.10518E-01 rms(broyden)= 0.10517E-01
rms(prec ) = 0.18885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
3.4899 2.5168 2.0424 1.1478 1.1478 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3044.77891302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83398281
PAW double counting = 5917.90690215 -5856.47073175
entropy T*S EENTRO = 0.01630506
eigenvalues EBANDS = -568.91102966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31239029 eV
energy without entropy = -91.32869534 energy(sigma->0) = -91.31782531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3397118E-02 (-0.1272065E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0657868 magnetization
Broyden mixing:
rms(total) = 0.44095E-02 rms(broyden)= 0.44072E-02
rms(prec ) = 0.90567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
4.1214 2.4897 2.1811 0.9482 1.3260 1.1284 1.1810 1.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3046.35998339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84874061
PAW double counting = 5917.36321176 -5855.92726700
entropy T*S EENTRO = 0.01636712
eigenvalues EBANDS = -567.34795064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31578741 eV
energy without entropy = -91.33215452 energy(sigma->0) = -91.32124311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3313443E-02 (-0.7184776E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0652205 magnetization
Broyden mixing:
rms(total) = 0.34274E-02 rms(broyden)= 0.34248E-02
rms(prec ) = 0.57525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
5.3876 2.6676 2.2912 1.4542 0.9273 1.1017 1.1017 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3046.98915862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85409854
PAW double counting = 5922.54978263 -5861.11523917
entropy T*S EENTRO = 0.01641930
eigenvalues EBANDS = -566.72609766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31910085 eV
energy without entropy = -91.33552014 energy(sigma->0) = -91.32457395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1305935E-02 (-0.1614447E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0646942 magnetization
Broyden mixing:
rms(total) = 0.34155E-02 rms(broyden)= 0.34150E-02
rms(prec ) = 0.48831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
6.0084 2.7477 2.3757 1.9334 0.9567 0.9567 1.1218 1.1218 1.2022 1.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.19602306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85901123
PAW double counting = 5924.89304963 -5863.46005309
entropy T*S EENTRO = 0.01640002
eigenvalues EBANDS = -566.52388564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32040678 eV
energy without entropy = -91.33680680 energy(sigma->0) = -91.32587346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1483046E-02 (-0.3984168E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0657765 magnetization
Broyden mixing:
rms(total) = 0.21411E-02 rms(broyden)= 0.21384E-02
rms(prec ) = 0.29851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
6.8507 3.1921 2.5360 1.9709 1.1622 1.1622 1.2465 0.9541 0.9541 1.0348
1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.08315735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84658635
PAW double counting = 5919.13305223 -5857.69751030
entropy T*S EENTRO = 0.01634916
eigenvalues EBANDS = -566.62830406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32188983 eV
energy without entropy = -91.33823899 energy(sigma->0) = -91.32733955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3408949E-03 (-0.7066933E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0658542 magnetization
Broyden mixing:
rms(total) = 0.12880E-02 rms(broyden)= 0.12876E-02
rms(prec ) = 0.17226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
6.9649 3.3169 2.5677 2.1881 1.4914 1.0215 1.0215 1.1279 1.1279 0.9151
0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.07607951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84569354
PAW double counting = 5919.72985428 -5858.29456511
entropy T*S EENTRO = 0.01636781
eigenvalues EBANDS = -566.63459587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32223072 eV
energy without entropy = -91.33859854 energy(sigma->0) = -91.32768666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2382364E-03 (-0.3910110E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0658058 magnetization
Broyden mixing:
rms(total) = 0.10338E-02 rms(broyden)= 0.10334E-02
rms(prec ) = 0.12794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0247
7.2106 3.9894 2.5466 2.5466 1.7709 1.1708 1.1708 1.0902 1.0902 0.9185
0.9185 0.9488 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.04540057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84402180
PAW double counting = 5918.97666687 -5857.54118921
entropy T*S EENTRO = 0.01637393
eigenvalues EBANDS = -566.66403591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32246896 eV
energy without entropy = -91.33884289 energy(sigma->0) = -91.32792694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1030959E-03 (-0.1550143E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0655811 magnetization
Broyden mixing:
rms(total) = 0.51301E-03 rms(broyden)= 0.51276E-03
rms(prec ) = 0.67163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
7.5606 4.3112 2.7534 2.3888 1.8775 0.9588 0.9981 0.9981 1.1178 1.1178
1.1380 1.1380 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.06142852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84539535
PAW double counting = 5920.22820971 -5858.79326619
entropy T*S EENTRO = 0.01637774
eigenvalues EBANDS = -566.64895427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32257206 eV
energy without entropy = -91.33894979 energy(sigma->0) = -91.32803130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2937159E-04 (-0.5710403E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0654789 magnetization
Broyden mixing:
rms(total) = 0.22506E-03 rms(broyden)= 0.22484E-03
rms(prec ) = 0.31325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.7307 4.5458 2.5786 2.5786 1.9613 1.0039 1.0039 1.4216 1.1980 1.1980
1.1320 1.1320 0.9273 0.9273 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.06717539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84605644
PAW double counting = 5920.40875540 -5858.97392217
entropy T*S EENTRO = 0.01637216
eigenvalues EBANDS = -566.64378201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32260143 eV
energy without entropy = -91.33897359 energy(sigma->0) = -91.32805882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1814374E-04 (-0.4901003E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0655053 magnetization
Broyden mixing:
rms(total) = 0.23838E-03 rms(broyden)= 0.23818E-03
rms(prec ) = 0.30609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.9032 4.7927 2.7536 2.7536 2.1235 1.7961 1.0055 1.0055 1.1185 1.1185
1.0100 1.0100 0.9014 0.9014 0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.06040736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84572519
PAW double counting = 5920.22082680 -5858.78591922
entropy T*S EENTRO = 0.01636889
eigenvalues EBANDS = -566.65030802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32261957 eV
energy without entropy = -91.33898846 energy(sigma->0) = -91.32807587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7497415E-05 (-0.1186808E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0655053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.45594294
-Hartree energ DENC = -3047.05952066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84567842
PAW double counting = 5920.18905909 -5858.75415455
entropy T*S EENTRO = 0.01636962
eigenvalues EBANDS = -566.65115313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32262707 eV
energy without entropy = -91.33899669 energy(sigma->0) = -91.32808361
--------------------------------------------------------------------------------------------------------
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 -79.6999 2 -79.7459 3 -79.6817 4 -79.7071 5 -93.1390
6 -93.1503 7 -93.1066 8 -93.1853 9 -39.6918 10 -39.6366
11 -39.6714 12 -39.6210 13 -39.6603 14 -39.6834 15 -40.4144
16 -39.7694 17 -39.6996 18 -40.4241
E-fermi : -5.7213 XC(G=0): -2.5992 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3258 2.00000
2 -23.8048 2.00000
3 -23.7777 2.00000
4 -23.2359 2.00000
5 -14.3106 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.042 0.024 -0.000 -0.053 -0.031 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 199.06038 1185.38112 -304.98760 -23.48629 -49.57199 -729.32746
Hartree 880.42688 1644.76889 521.86145 -28.45500 -34.63504 -474.21982
E(xc) -204.51934 -204.03549 -204.90741 0.10503 -0.04113 -0.63704
Local -1655.91927 -3388.69568 -807.62868 56.39246 82.69481 1179.39514
n-local 14.54469 14.47747 15.13751 -0.73715 0.08902 1.27508
augment 7.61862 6.99713 8.00835 -0.03785 0.04911 0.73816
Kinetic 748.21830 730.59677 762.63506 -3.74570 1.44576 22.25220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0366832 -2.9767367 -2.3482522 0.0354953 0.0305391 -0.5237328
in kB -4.8653050 -4.7692601 -3.7623164 0.0568698 0.0489291 -0.8391128
external PRESSURE = -4.4656272 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.179E+03 0.634E+02 0.307E+02 -.192E+03 -.712E+02 -.252E+00 0.133E+02 0.781E+01 0.133E-03 0.328E-05 0.175E-03
-.151E+03 -.498E+02 0.149E+03 0.160E+03 0.523E+02 -.165E+03 -.908E+01 -.269E+01 0.158E+02 0.289E-03 0.275E-03 -.509E-03
0.881E+02 0.649E+02 -.197E+03 -.866E+02 -.714E+02 0.218E+03 -.150E+01 0.652E+01 -.208E+02 -.126E-03 -.874E-04 0.809E-03
0.864E+02 -.148E+03 0.208E+02 -.974E+02 0.155E+03 -.303E+02 0.114E+02 -.663E+01 0.898E+01 0.163E-05 0.278E-03 0.101E-03
0.115E+03 0.143E+03 -.801E+01 -.118E+03 -.145E+03 0.754E+01 0.265E+01 0.191E+01 0.403E+00 -.832E-03 0.295E-03 0.933E-03
-.164E+03 0.843E+02 0.382E+02 0.168E+03 -.864E+02 -.378E+02 -.313E+01 0.212E+01 -.345E+00 0.673E-03 0.104E-02 -.402E-03
0.105E+03 -.936E+02 -.137E+03 -.106E+03 0.957E+02 0.138E+03 0.110E+01 -.221E+01 -.128E+01 0.101E-03 -.390E-03 0.127E-03
-.664E+02 -.158E+03 0.641E+02 0.675E+02 0.161E+03 -.647E+02 -.137E+01 -.325E+01 0.893E+00 0.181E-03 -.471E-03 -.134E-03
0.103E+02 0.422E+02 -.271E+02 -.103E+02 -.448E+02 0.288E+02 0.456E-01 0.269E+01 -.171E+01 -.607E-04 -.690E-04 0.888E-04
0.446E+02 0.146E+02 0.288E+02 -.470E+02 -.145E+02 -.309E+02 0.238E+01 -.583E-01 0.207E+01 -.923E-04 -.465E-05 0.249E-04
-.288E+02 0.270E+02 0.391E+02 0.299E+02 -.285E+02 -.417E+02 -.113E+01 0.157E+01 0.257E+01 0.630E-04 0.364E-05 -.870E-04
-.441E+02 0.113E+02 -.294E+02 0.462E+02 -.114E+02 0.318E+02 -.203E+01 0.168E+00 -.240E+01 0.779E-04 0.493E-04 0.474E-04
0.505E+02 -.182E+02 -.897E+01 -.536E+02 0.189E+02 0.873E+01 0.307E+01 -.765E+00 0.342E+00 -.153E-04 -.586E-05 0.562E-04
-.794E+01 -.241E+02 -.486E+02 0.923E+01 0.253E+02 0.513E+02 -.135E+01 -.120E+01 -.262E+01 0.121E-04 0.159E-04 0.519E-04
-.298E+01 -.196E+02 0.774E+01 0.598E+01 0.236E+02 -.783E+01 -.307E+01 -.395E+01 0.976E-01 0.185E-05 -.428E-04 0.302E-04
0.620E+01 -.308E+02 0.439E+02 -.717E+01 0.324E+02 -.467E+02 0.109E+01 -.157E+01 0.264E+01 0.182E-04 0.204E-04 -.404E-04
-.364E+02 -.358E+02 -.178E+02 0.385E+02 0.375E+02 0.194E+02 -.204E+01 -.170E+01 -.172E+01 -.250E-04 -.532E-06 0.483E-05
0.263E+02 0.326E+01 0.747E+01 -.294E+02 -.714E+01 -.738E+01 0.309E+01 0.397E+01 -.902E-01 0.615E-04 0.303E-04 0.326E-04
-----------------------------------------------------------------------------------------------
0.186E+00 -.822E+01 -.107E+02 -.284E-13 0.151E-13 -.444E-14 -.172E+00 0.824E+01 0.107E+02 0.462E-03 0.936E-03 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71236 2.27625 4.93128 -0.120695 -0.097179 0.000046
5.83915 4.59988 4.09240 0.013908 -0.151423 -0.060895
3.18891 3.48717 6.79369 -0.071165 0.051119 0.105976
3.76430 5.72287 5.41847 0.424748 0.188208 -0.480913
3.30331 2.20504 5.77089 0.040465 -0.059748 -0.065719
6.10075 3.02199 4.49012 0.066408 0.013116 -0.009832
3.01586 5.12614 6.73393 -0.121662 -0.133136 0.201985
5.11337 6.01118 4.50642 -0.278045 -0.067264 0.377655
3.28499 0.95007 6.57298 0.026880 0.098690 0.001983
2.17870 2.23706 4.79321 0.004764 -0.001332 0.003374
6.62651 2.30755 3.29984 -0.001243 0.077145 -0.042919
7.06057 2.95185 5.62817 0.005350 0.058713 -0.000171
1.57896 5.48052 6.58719 -0.018557 -0.027426 0.105226
3.64194 5.68594 7.96214 -0.068621 -0.025551 0.039212
3.22165 8.86098 4.55278 -0.070949 -0.027793 -0.001592
4.63716 6.71882 3.29865 0.109902 -0.024161 -0.141236
6.07314 6.81550 5.31184 0.016383 0.041438 -0.035197
2.75923 8.26637 4.56657 0.042132 0.086584 0.003018
-----------------------------------------------------------------------------------
total drift: 0.014166 0.015638 0.002529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3226270691 eV
energy without entropy= -91.3389966877 energy(sigma->0) = -91.32808361
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.005 4.220
2 1.235 2.974 0.005 4.214
3 1.238 2.968 0.005 4.212
4 1.234 2.982 0.005 4.220
5 0.672 0.956 0.306 1.934
6 0.671 0.955 0.308 1.933
7 0.674 0.962 0.312 1.948
8 0.673 0.953 0.303 1.929
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
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 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.113
User time (sec): 158.261
System time (sec): 0.852
Elapsed time (sec): 159.247
Maximum memory used (kb): 888208.
Average memory used (kb): N/A
Minor page faults: 166523
Major page faults: 0
Voluntary context switches: 2442