./iterations/neb0_image09_iter219_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 06:43:05
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 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.676- 5 1.64 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.299 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.317 0.912 0.431- 18 0.76
16 0.474 0.674 0.331- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.282 0.857 0.469- 15 0.76
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)
0.472259820 0.215376060 0.493770580
0.569963690 0.451805460 0.403152030
0.322576330 0.349107000 0.676436110
0.375669750 0.578895880 0.543186150
0.333193720 0.214984010 0.581787120
0.606171390 0.296695010 0.445035860
0.300107850 0.512348040 0.672980800
0.511294050 0.596950920 0.452748150
0.334487800 0.096648090 0.671275450
0.218737470 0.211670660 0.486574280
0.659185010 0.228700370 0.324244610
0.705534450 0.298787760 0.556360740
0.155138720 0.542657160 0.659316580
0.357566450 0.567840180 0.798590640
0.316860230 0.912306860 0.430675060
0.474262560 0.673778530 0.331178040
0.614917000 0.666504450 0.534434500
0.282159810 0.857461510 0.469310910
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)
0.47225982 0.21537606 0.49377058
0.56996369 0.45180546 0.40315203
0.32257633 0.34910700 0.67643611
0.37566975 0.57889588 0.54318615
0.33319372 0.21498401 0.58178712
0.60617139 0.29669501 0.44503586
0.30010785 0.51234804 0.67298080
0.51129405 0.59695092 0.45274815
0.33448780 0.09664809 0.67127545
0.21873747 0.21167066 0.48657428
0.65918501 0.22870037 0.32424461
0.70553445 0.29878776 0.55636074
0.15513872 0.54265716 0.65931658
0.35756645 0.56784018 0.79859064
0.31686023 0.91230686 0.43067506
0.47426256 0.67377853 0.33117804
0.61491700 0.66650445 0.53443450
0.28215981 0.85746151 0.46931091
position of ions in cartesian coordinates (Angst):
4.72259820 2.15376060 4.93770580
5.69963690 4.51805460 4.03152030
3.22576330 3.49107000 6.76436110
3.75669750 5.78895880 5.43186150
3.33193720 2.14984010 5.81787120
6.06171390 2.96695010 4.45035860
3.00107850 5.12348040 6.72980800
5.11294050 5.96950920 4.52748150
3.34487800 0.96648090 6.71275450
2.18737470 2.11670660 4.86574280
6.59185010 2.28700370 3.24244610
7.05534450 2.98787760 5.56360740
1.55138720 5.42657160 6.59316580
3.57566450 5.67840180 7.98590640
3.16860230 9.12306860 4.30675060
4.74262560 6.73778530 3.31178040
6.14917000 6.66504450 5.34434500
2.82159810 8.57461510 4.69310910
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4068 (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) : 0.3740016E+03 (-0.1428029E+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 = 1065.95347082
-Hartree energ DENC = -2857.56334649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04272422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02010607
eigenvalues EBANDS = -267.17617874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00159387 eV
energy without entropy = 373.98148780 energy(sigma->0) = 373.99489185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707141E+03 (-0.3581057E+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 = 1065.95347082
-Hartree energ DENC = -2857.56334649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04272422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148168
eigenvalues EBANDS = -637.87167063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28747759 eV
energy without entropy = 3.28599591 energy(sigma->0) = 3.28698370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000065E+03 (-0.9967755E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -2857.56334649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04272422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01432803
eigenvalues EBANDS = -737.89104753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71905296 eV
energy without entropy = -96.73338098 energy(sigma->0) = -96.72382897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533229E+01 (-0.4522563E+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 = 1065.95347082
-Hartree energ DENC = -2857.56334649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04272422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768973
eigenvalues EBANDS = -742.42763800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25228172 eV
energy without entropy = -101.26997146 energy(sigma->0) = -101.25817830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8903175E-01 (-0.8899075E-01)
number of electron 49.9999943 magnetization
augmentation part 2.7011173 magnetization
Broyden mixing:
rms(total) = 0.22687E+01 rms(broyden)= 0.22678E+01
rms(prec ) = 0.27721E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -2857.56334649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04272422
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734661
eigenvalues EBANDS = -742.51632663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34131348 eV
energy without entropy = -101.35866009 energy(sigma->0) = -101.34709568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8666727E+01 (-0.3098994E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1316162 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -2959.53435398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88347718
PAW double counting = 3155.34060247 -3093.73302580
entropy T*S EENTRO = 0.01735417
eigenvalues EBANDS = -637.23726289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67458682 eV
energy without entropy = -92.69194100 energy(sigma->0) = -92.68037155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8654071E+00 (-0.1715223E+00)
number of electron 49.9999951 magnetization
augmentation part 2.0461862 magnetization
Broyden mixing:
rms(total) = 0.47934E+00 rms(broyden)= 0.47927E+00
rms(prec ) = 0.58289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1138 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -2985.79545511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05982570
PAW double counting = 4867.46575078 -4805.98152264
entropy T*S EENTRO = 0.01519687
eigenvalues EBANDS = -612.16159731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80917969 eV
energy without entropy = -91.82437656 energy(sigma->0) = -91.81424532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3751676E+00 (-0.5442232E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0649466 magnetization
Broyden mixing:
rms(total) = 0.16228E+00 rms(broyden)= 0.16227E+00
rms(prec ) = 0.22101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1945 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3001.38038495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36536593
PAW double counting = 5638.10730104 -5576.63530706
entropy T*S EENTRO = 0.01389755
eigenvalues EBANDS = -597.49350659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43401206 eV
energy without entropy = -91.44790961 energy(sigma->0) = -91.43864458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8067973E-01 (-0.1315708E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0672032 magnetization
Broyden mixing:
rms(total) = 0.42179E-01 rms(broyden)= 0.42158E-01
rms(prec ) = 0.84826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
2.4296 1.0970 1.0970 1.6704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3017.05999153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36786775
PAW double counting = 5938.63607862 -5877.21697602
entropy T*S EENTRO = 0.01385058
eigenvalues EBANDS = -582.68278374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35333233 eV
energy without entropy = -91.36718291 energy(sigma->0) = -91.35794919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8126552E-02 (-0.4385925E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0565805 magnetization
Broyden mixing:
rms(total) = 0.29952E-01 rms(broyden)= 0.29940E-01
rms(prec ) = 0.52835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
2.4737 2.4737 0.9440 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3026.79336294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75144934
PAW double counting = 5951.71299935 -5890.30924225
entropy T*S EENTRO = 0.01417823
eigenvalues EBANDS = -573.30984953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34520578 eV
energy without entropy = -91.35938400 energy(sigma->0) = -91.34993185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4313691E-02 (-0.1162746E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0633097 magnetization
Broyden mixing:
rms(total) = 0.13094E-01 rms(broyden)= 0.13086E-01
rms(prec ) = 0.29064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
2.7990 1.9444 1.9444 0.9485 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3028.08859821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66730101
PAW double counting = 5874.89930069 -5813.45070609
entropy T*S EENTRO = 0.01413851
eigenvalues EBANDS = -571.97957739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34951947 eV
energy without entropy = -91.36365798 energy(sigma->0) = -91.35423230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3303255E-02 (-0.2894634E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0640357 magnetization
Broyden mixing:
rms(total) = 0.10920E-01 rms(broyden)= 0.10919E-01
rms(prec ) = 0.19037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
3.4754 2.5285 2.0112 1.1440 1.1440 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3031.07015593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76333793
PAW double counting = 5889.89281841 -5828.43982056
entropy T*S EENTRO = 0.01409398
eigenvalues EBANDS = -569.10171857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35282272 eV
energy without entropy = -91.36691670 energy(sigma->0) = -91.35752072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3414374E-02 (-0.1169083E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0621015 magnetization
Broyden mixing:
rms(total) = 0.42807E-02 rms(broyden)= 0.42786E-02
rms(prec ) = 0.89111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8341
4.3002 2.5384 2.1599 1.3199 0.9436 1.0754 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3032.56121924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77432502
PAW double counting = 5888.61635781 -5827.16355124
entropy T*S EENTRO = 0.01414173
eigenvalues EBANDS = -567.62491319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35623710 eV
energy without entropy = -91.37037882 energy(sigma->0) = -91.36095101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3167537E-02 (-0.7066221E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0610759 magnetization
Broyden mixing:
rms(total) = 0.39078E-02 rms(broyden)= 0.39051E-02
rms(prec ) = 0.61377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
5.3357 2.6576 2.2571 1.4232 0.9241 1.1142 1.1142 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.26894430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78482632
PAW double counting = 5895.60016614 -5834.14950134
entropy T*S EENTRO = 0.01418888
eigenvalues EBANDS = -566.92876235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35940463 eV
energy without entropy = -91.37359352 energy(sigma->0) = -91.36413426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1409664E-02 (-0.1429831E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0608811 magnetization
Broyden mixing:
rms(total) = 0.32719E-02 rms(broyden)= 0.32716E-02
rms(prec ) = 0.47330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
6.3291 2.8826 2.3745 1.9530 1.1675 1.1675 0.9411 0.9411 1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.41104721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78642688
PAW double counting = 5896.18829349 -5834.73828628
entropy T*S EENTRO = 0.01416398
eigenvalues EBANDS = -566.78898717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36081430 eV
energy without entropy = -91.37497827 energy(sigma->0) = -91.36553562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1466670E-02 (-0.3248314E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0620765 magnetization
Broyden mixing:
rms(total) = 0.17416E-02 rms(broyden)= 0.17393E-02
rms(prec ) = 0.25040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
6.8948 3.2542 2.5719 2.0109 1.3374 1.1522 1.1522 0.9421 0.9421 1.0610
1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.29721769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77334027
PAW double counting = 5890.61148506 -5829.15899832
entropy T*S EENTRO = 0.01414563
eigenvalues EBANDS = -566.89365793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36228097 eV
energy without entropy = -91.37642660 energy(sigma->0) = -91.36699618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4429003E-03 (-0.7212919E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0620664 magnetization
Broyden mixing:
rms(total) = 0.12117E-02 rms(broyden)= 0.12112E-02
rms(prec ) = 0.15728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
6.9974 3.6778 2.7237 2.3248 1.7541 1.0677 1.0677 1.0931 1.0931 0.9158
0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.30871313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77360579
PAW double counting = 5891.04901335 -5829.59698721
entropy T*S EENTRO = 0.01416569
eigenvalues EBANDS = -566.88243037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36272387 eV
energy without entropy = -91.37688955 energy(sigma->0) = -91.36744576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2325303E-03 (-0.3786760E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0619084 magnetization
Broyden mixing:
rms(total) = 0.90773E-03 rms(broyden)= 0.90748E-03
rms(prec ) = 0.11072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0692
7.3797 4.2644 2.7061 2.4181 1.8258 1.1738 1.1738 1.1025 1.1025 0.9190
0.9063 0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.28286027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77260313
PAW double counting = 5890.85292341 -5829.40102035
entropy T*S EENTRO = 0.01416634
eigenvalues EBANDS = -566.90739067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295640 eV
energy without entropy = -91.37712274 energy(sigma->0) = -91.36767851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4055035E-04 (-0.7619630E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0617364 magnetization
Broyden mixing:
rms(total) = 0.39984E-03 rms(broyden)= 0.39963E-03
rms(prec ) = 0.53171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0438
7.5582 4.3703 2.7491 2.3970 1.8483 1.0430 1.0430 1.2072 1.2072 1.1329
1.1329 0.9759 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.29352741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77348025
PAW double counting = 5891.83758684 -5830.38603008
entropy T*S EENTRO = 0.01416317
eigenvalues EBANDS = -566.89729174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36299695 eV
energy without entropy = -91.37716011 energy(sigma->0) = -91.36771800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3085890E-04 (-0.7567893E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0617925 magnetization
Broyden mixing:
rms(total) = 0.20868E-03 rms(broyden)= 0.20823E-03
rms(prec ) = 0.28149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.8034 4.5836 2.6059 2.6059 1.9100 1.4540 1.0272 1.0272 1.1751 1.1751
1.1488 1.1488 0.9032 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.28457163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77312329
PAW double counting = 5891.81130923 -5830.35966151
entropy T*S EENTRO = 0.01415891
eigenvalues EBANDS = -566.90600811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36302781 eV
energy without entropy = -91.37718672 energy(sigma->0) = -91.36774744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1078933E-04 (-0.1969460E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0617808 magnetization
Broyden mixing:
rms(total) = 0.23214E-03 rms(broyden)= 0.23211E-03
rms(prec ) = 0.29703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
7.9066 4.6801 2.7154 2.6456 1.9119 1.9119 1.0772 1.0772 1.1277 1.1277
0.9330 0.9330 1.0133 1.0133 1.0338 1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.28685559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77328431
PAW double counting = 5891.98105006 -5830.52949774
entropy T*S EENTRO = 0.01415947
eigenvalues EBANDS = -566.90380111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36303860 eV
energy without entropy = -91.37719806 energy(sigma->0) = -91.36775842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.4774032E-05 (-0.5950908E-07)
number of electron 49.9999951 magnetization
augmentation part 2.0617808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.95347082
-Hartree energ DENC = -3033.28666469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77324481
PAW double counting = 5892.06969351 -5830.61815890
entropy T*S EENTRO = 0.01416040
eigenvalues EBANDS = -566.90394052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36304337 eV
energy without entropy = -91.37720377 energy(sigma->0) = -91.36776350
--------------------------------------------------------------------------------------------------------
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 -79.7014 2 -79.7008 3 -79.7411 4 -79.7700 5 -93.1500
6 -93.1422 7 -93.1934 8 -93.1335 9 -39.6871 10 -39.6597
11 -39.6864 12 -39.6373 13 -39.7177 14 -39.7169 15 -40.3938
16 -39.6489 17 -39.6430 18 -40.3970
E-fermi : -5.7133 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3265 2.00000
2 -23.8093 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
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-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.794
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.051 -0.087 0.415 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 120.51480 1225.78746 -280.35089 -35.53661 -37.44288 -736.31074
Hartree 819.22926 1675.86537 538.19296 -32.13819 -24.04096 -474.89649
E(xc) -204.53215 -203.93708 -204.77137 0.05185 -0.09564 -0.66782
Local -1518.63824 -3459.41786 -846.98382 69.89664 57.96114 1185.31246
n-local 14.91915 14.08255 15.29453 -0.38406 0.39637 0.96043
augment 7.63011 6.97158 7.94720 0.00177 0.04436 0.80632
Kinetic 750.31407 730.10052 759.98160 -1.93259 3.24521 24.60176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0299539 -3.0144129 -3.1567365 -0.0411962 0.0676047 -0.1940644
in kB -4.8545234 -4.8296240 -5.0576517 -0.0660037 0.1083147 -0.3109257
external PRESSURE = -4.9139331 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.579E+02 0.350E+02 -.198E+03 -.655E+02 -.761E+00 0.159E+02 0.773E+01 0.792E-04 0.168E-03 0.178E-03
-.128E+03 -.443E+02 0.162E+03 0.132E+03 0.459E+02 -.180E+03 -.438E+01 -.171E+01 0.183E+02 0.111E-03 0.242E-03 -.412E-03
0.826E+02 0.573E+02 -.188E+03 -.802E+02 -.629E+02 0.208E+03 -.237E+01 0.570E+01 -.192E+02 -.381E-04 0.297E-04 0.600E-03
0.881E+02 -.157E+03 0.151E+02 -.100E+03 0.167E+03 -.229E+02 0.120E+02 -.961E+01 0.791E+01 0.124E-04 0.198E-03 0.712E-04
0.113E+03 0.139E+03 -.175E+02 -.116E+03 -.141E+03 0.174E+02 0.273E+01 0.233E+01 0.463E-01 -.600E-03 0.229E-03 0.666E-03
-.166E+03 0.800E+02 0.405E+02 0.169E+03 -.813E+02 -.405E+02 -.327E+01 0.135E+01 -.775E-01 0.481E-03 0.675E-03 -.307E-03
0.106E+03 -.909E+02 -.131E+03 -.108E+03 0.927E+02 0.134E+03 0.173E+01 -.184E+01 -.219E+01 0.139E-03 -.193E-03 0.243E-04
-.762E+02 -.154E+03 0.590E+02 0.778E+02 0.157E+03 -.597E+02 -.147E+01 -.293E+01 0.594E+00 -.330E-04 -.235E-03 -.359E-04
0.912E+01 0.410E+02 -.308E+02 -.909E+01 -.435E+02 0.328E+02 -.300E-01 0.257E+01 -.194E+01 -.554E-04 -.555E-04 0.703E-04
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.290E+02 0.243E+01 0.804E-01 0.203E+01 -.731E-04 -.529E-06 0.249E-04
-.291E+02 0.258E+02 0.397E+02 0.302E+02 -.273E+02 -.423E+02 -.115E+01 0.147E+01 0.263E+01 0.570E-04 0.166E-05 -.846E-04
-.453E+02 0.876E+01 -.282E+02 0.474E+02 -.873E+01 0.305E+02 -.209E+01 -.395E-01 -.234E+01 0.610E-04 0.453E-04 0.372E-04
0.506E+02 -.167E+02 -.876E+01 -.537E+02 0.174E+02 0.847E+01 0.311E+01 -.652E+00 0.298E+00 -.108E-04 -.771E-05 0.499E-04
-.628E+01 -.237E+02 -.486E+02 0.750E+01 0.248E+02 0.513E+02 -.123E+01 -.118E+01 -.269E+01 0.130E-04 0.187E-04 0.378E-04
0.269E+00 -.130E+02 0.197E+02 0.195E+01 0.165E+02 -.222E+02 -.229E+01 -.360E+01 0.257E+01 0.334E-04 -.272E-04 0.260E-04
0.314E+01 -.321E+02 0.428E+02 -.393E+01 0.338E+02 -.454E+02 0.811E+00 -.166E+01 0.264E+01 0.201E-04 0.231E-04 -.324E-04
-.390E+02 -.330E+02 -.184E+02 0.411E+02 0.344E+02 0.201E+02 -.218E+01 -.147E+01 -.172E+01 -.298E-04 0.769E-06 0.482E-05
0.217E+02 0.708E+01 -.377E+01 -.239E+02 -.106E+02 0.624E+01 0.230E+01 0.364E+01 -.254E+01 0.528E-04 0.411E-06 0.305E-04
-----------------------------------------------------------------------------------------------
-.391E+01 -.834E+01 -.120E+02 -.110E-12 -.533E-13 -.862E-13 0.389E+01 0.832E+01 0.120E+02 0.219E-03 0.111E-02 0.949E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72260 2.15376 4.93771 -0.084145 -0.009872 0.059240
5.69964 4.51805 4.03152 -0.002404 -0.116768 0.036011
3.22576 3.49107 6.76436 -0.002609 0.127506 0.018584
3.75670 5.78896 5.43186 -0.097874 -0.035668 0.060872
3.33194 2.14984 5.81787 0.067317 -0.037059 -0.062398
6.06171 2.96695 4.45036 0.025925 0.065308 -0.020983
3.00108 5.12348 6.72981 0.005978 -0.051119 0.009644
5.11294 5.96951 4.52748 0.096984 0.089719 -0.092023
3.34488 0.96648 6.71275 0.006845 0.007596 0.017016
2.18737 2.11671 4.86574 -0.010289 -0.003520 -0.000111
6.59185 2.28700 3.24245 -0.000701 0.000656 0.004048
7.05534 2.98788 5.56361 -0.016214 -0.008672 -0.017419
1.55139 5.42657 6.59317 0.006386 -0.005260 0.009996
3.57566 5.67840 7.98591 -0.012688 -0.022170 -0.017081
3.16860 9.12307 4.30675 -0.066280 -0.092282 0.057267
4.74263 6.73779 3.31178 0.026005 -0.005936 0.024760
6.14917 6.66504 5.34435 -0.002649 -0.009918 -0.015566
2.82160 8.57462 4.69311 0.060415 0.107457 -0.071857
-----------------------------------------------------------------------------------
total drift: -0.018025 -0.019532 0.021361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3630433703 eV
energy without entropy= -91.3772037740 energy(sigma->0) = -91.36776350
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.978 0.005 4.218
5 0.673 0.955 0.305 1.932
6 0.671 0.955 0.306 1.932
7 0.673 0.954 0.304 1.931
8 0.672 0.957 0.308 1.938
9 0.152 0.001 0.000 0.153
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.242
User time (sec): 158.386
System time (sec): 0.856
Elapsed time (sec): 159.396
Maximum memory used (kb): 889400.
Average memory used (kb): N/A
Minor page faults: 173928
Major page faults: 0
Voluntary context switches: 3272