./iterations/neb0_image07_iter177_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 04:44:40
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 0.240 0.494- 5 1.64 6 1.64
2 0.599 0.464 0.419- 6 1.64 8 1.65
3 0.304 0.348 0.682- 7 1.65 5 1.65
4 0.353 0.543 0.506- 8 1.64 7 1.65
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.617 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.510 0.655- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.495 0.591 0.437- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.665 0.236 0.328- 6 1.49
12 0.713 0.283 0.563- 6 1.49
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.584 0.757- 7 1.48
15 0.347 0.903 0.497- 18 0.76
16 0.461 0.647 0.304- 8 1.49
17 0.560 0.691 0.526- 8 1.49
18 0.318 0.843 0.533- 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)
0.471360360 0.240220860 0.493676140
0.599461900 0.464273730 0.419159700
0.304194320 0.348190650 0.682335220
0.353342500 0.543203140 0.505905680
0.332475800 0.222287650 0.579103690
0.616609650 0.303907540 0.451248810
0.290677840 0.510095800 0.655031070
0.495015310 0.590657920 0.437405580
0.345267850 0.100321090 0.662681290
0.222043530 0.212916350 0.478872450
0.664847780 0.236431190 0.327984960
0.712761340 0.282642630 0.563427260
0.147580650 0.548813330 0.657111110
0.368791190 0.584184630 0.757056890
0.347252820 0.902809100 0.496781900
0.460545390 0.647027620 0.304372100
0.560270200 0.691282260 0.526255880
0.317587540 0.843252310 0.532648110
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)
0.47136036 0.24022086 0.49367614
0.59946190 0.46427373 0.41915970
0.30419432 0.34819065 0.68233522
0.35334250 0.54320314 0.50590568
0.33247580 0.22228765 0.57910369
0.61660965 0.30390754 0.45124881
0.29067784 0.51009580 0.65503107
0.49501531 0.59065792 0.43740558
0.34526785 0.10032109 0.66268129
0.22204353 0.21291635 0.47887245
0.66484778 0.23643119 0.32798496
0.71276134 0.28264263 0.56342726
0.14758065 0.54881333 0.65711111
0.36879119 0.58418463 0.75705689
0.34725282 0.90280910 0.49678190
0.46054539 0.64702762 0.30437210
0.56027020 0.69128226 0.52625588
0.31758754 0.84325231 0.53264811
position of ions in cartesian coordinates (Angst):
4.71360360 2.40220860 4.93676140
5.99461900 4.64273730 4.19159700
3.04194320 3.48190650 6.82335220
3.53342500 5.43203140 5.05905680
3.32475800 2.22287650 5.79103690
6.16609650 3.03907540 4.51248810
2.90677840 5.10095800 6.55031070
4.95015310 5.90657920 4.37405580
3.45267850 1.00321090 6.62681290
2.22043530 2.12916350 4.78872450
6.64847780 2.36431190 3.27984960
7.12761340 2.82642630 5.63427260
1.47580650 5.48813330 6.57111110
3.68791190 5.84184630 7.57056890
3.47252820 9.02809100 4.96781900
4.60545390 6.47027620 3.04372100
5.60270200 6.91282260 5.26255880
3.17587540 8.43252310 5.32648110
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
Maximum index for augmentation-charges 4056 (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 : 632
total energy-change (2. order) : 0.3711546E+03 (-0.1432100E+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 = 1108.46068309
-Hartree energ DENC = -2900.18992651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16472815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00068989
eigenvalues EBANDS = -270.00634565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.15464695 eV
energy without entropy = 371.15395707 energy(sigma->0) = 371.15441699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679300E+03 (-0.3552927E+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 = 1108.46068309
-Hartree energ DENC = -2900.18992651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16472815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00786818
eigenvalues EBANDS = -637.94355538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22461551 eV
energy without entropy = 3.21674733 energy(sigma->0) = 3.22199279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9948898E+02 (-0.9916546E+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 = 1108.46068309
-Hartree energ DENC = -2900.18992651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16472815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01462601
eigenvalues EBANDS = -737.43929785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26436912 eV
energy without entropy = -96.27899513 energy(sigma->0) = -96.26924446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4750722E+01 (-0.4739030E+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 = 1108.46068309
-Hartree energ DENC = -2900.18992651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16472815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794493
eigenvalues EBANDS = -742.19333891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01509126 eV
energy without entropy = -101.03303619 energy(sigma->0) = -101.02107290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9884229E-01 (-0.9877604E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6882690 magnetization
Broyden mixing:
rms(total) = 0.22592E+01 rms(broyden)= 0.22583E+01
rms(prec ) = 0.27598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -2900.18992651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16472815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768256
eigenvalues EBANDS = -742.29191882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11393354 eV
energy without entropy = -101.13161611 energy(sigma->0) = -101.11982773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8564463E+01 (-0.3045871E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1222613 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3001.20787958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95043661
PAW double counting = 3147.26407588 -3085.63410356
entropy T*S EENTRO = 0.02079417
eigenvalues EBANDS = -638.03862809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54947028 eV
energy without entropy = -92.57026445 energy(sigma->0) = -92.55640167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8471879E+00 (-0.1718276E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0361926 magnetization
Broyden mixing:
rms(total) = 0.47823E+00 rms(broyden)= 0.47816E+00
rms(prec ) = 0.58154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1143 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3027.56834286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11127699
PAW double counting = 4853.30938104 -4791.79980239
entropy T*S EENTRO = 0.01812399
eigenvalues EBANDS = -612.86875342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70228237 eV
energy without entropy = -91.72040637 energy(sigma->0) = -91.70832371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3690588E+00 (-0.5273304E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0555016 magnetization
Broyden mixing:
rms(total) = 0.16331E+00 rms(broyden)= 0.16330E+00
rms(prec ) = 0.22196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.1992 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3043.00945188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39058885
PAW double counting = 5613.48161187 -5551.98111014
entropy T*S EENTRO = 0.01575443
eigenvalues EBANDS = -598.32645095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33322354 eV
energy without entropy = -91.34897797 energy(sigma->0) = -91.33847502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8094217E-01 (-0.1305859E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0580396 magnetization
Broyden mixing:
rms(total) = 0.41929E-01 rms(broyden)= 0.41908E-01
rms(prec ) = 0.84530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
2.4310 1.1000 1.1000 1.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3058.73692823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38669023
PAW double counting = 5913.24967241 -5851.80281340
entropy T*S EENTRO = 0.01544420
eigenvalues EBANDS = -583.46018086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25228137 eV
energy without entropy = -91.26772558 energy(sigma->0) = -91.25742944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.8374297E-02 (-0.4274453E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0474751 magnetization
Broyden mixing:
rms(total) = 0.29705E-01 rms(broyden)= 0.29694E-01
rms(prec ) = 0.52748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.4894 2.4894 0.9559 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3068.40070411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76479320
PAW double counting = 5928.48674376 -5867.05470472
entropy T*S EENTRO = 0.01603641
eigenvalues EBANDS = -574.15190589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24390707 eV
energy without entropy = -91.25994348 energy(sigma->0) = -91.24925254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4214222E-02 (-0.1179788E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0543052 magnetization
Broyden mixing:
rms(total) = 0.13641E-01 rms(broyden)= 0.13633E-01
rms(prec ) = 0.29334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
2.7888 1.9001 1.9001 0.9607 1.1725 1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3069.85520443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68311800
PAW double counting = 5850.09118364 -5788.61327450
entropy T*S EENTRO = 0.01615804
eigenvalues EBANDS = -572.66593634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24812130 eV
energy without entropy = -91.26427934 energy(sigma->0) = -91.25350731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2961364E-02 (-0.2746456E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0539291 magnetization
Broyden mixing:
rms(total) = 0.93366E-02 rms(broyden)= 0.93358E-02
rms(prec ) = 0.18268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
3.5673 2.5286 2.0495 1.1536 1.1536 0.9716 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3072.87622315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78825261
PAW double counting = 5869.85687574 -5808.37844003
entropy T*S EENTRO = 0.01612637
eigenvalues EBANDS = -569.75350847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25108266 eV
energy without entropy = -91.26720903 energy(sigma->0) = -91.25645812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3714275E-02 (-0.1201218E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0528840 magnetization
Broyden mixing:
rms(total) = 0.49854E-02 rms(broyden)= 0.49839E-02
rms(prec ) = 0.94163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
3.8561 2.5017 2.0797 0.9321 1.1820 1.1820 1.1998 1.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3074.42955203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79312226
PAW double counting = 5862.41946466 -5800.93756976
entropy T*S EENTRO = 0.01620400
eigenvalues EBANDS = -568.21230035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25479694 eV
energy without entropy = -91.27100094 energy(sigma->0) = -91.26019827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.3195538E-02 (-0.6664692E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0530740 magnetization
Broyden mixing:
rms(total) = 0.36523E-02 rms(broyden)= 0.36503E-02
rms(prec ) = 0.61778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
5.1358 2.5299 2.4122 0.9129 1.1148 1.2042 1.2042 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3074.91399623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79503023
PAW double counting = 5868.16311233 -5806.68243970
entropy T*S EENTRO = 0.01636427
eigenvalues EBANDS = -567.73189765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25799247 eV
energy without entropy = -91.27435674 energy(sigma->0) = -91.26344723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1315209E-02 (-0.2630524E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0519846 magnetization
Broyden mixing:
rms(total) = 0.32664E-02 rms(broyden)= 0.32654E-02
rms(prec ) = 0.48102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
5.7468 2.7169 2.2222 1.8284 1.1190 1.1190 0.9174 0.9174 1.0394 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.28903746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80759588
PAW double counting = 5873.72818048 -5812.25075620
entropy T*S EENTRO = 0.01634493
eigenvalues EBANDS = -567.36746960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25930768 eV
energy without entropy = -91.27565261 energy(sigma->0) = -91.26475599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1154122E-02 (-0.1793990E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0523746 magnetization
Broyden mixing:
rms(total) = 0.12606E-02 rms(broyden)= 0.12594E-02
rms(prec ) = 0.22831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
6.6837 3.1059 2.5206 2.0151 1.1628 1.1628 1.1394 0.9351 0.9351 1.0155
1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.21017475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79670566
PAW double counting = 5869.16857976 -5807.68982589
entropy T*S EENTRO = 0.01631042
eigenvalues EBANDS = -567.43789128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26046180 eV
energy without entropy = -91.27677223 energy(sigma->0) = -91.26589861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.7217681E-03 (-0.7224564E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0527976 magnetization
Broyden mixing:
rms(total) = 0.11528E-02 rms(broyden)= 0.11523E-02
rms(prec ) = 0.16151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
7.0688 3.4918 2.4328 2.3774 1.6148 1.0771 1.0771 1.1287 1.1287 0.9869
0.9869 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.17522716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79290228
PAW double counting = 5868.12308771 -5806.64342478
entropy T*S EENTRO = 0.01631081
eigenvalues EBANDS = -567.47066672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26118357 eV
energy without entropy = -91.27749438 energy(sigma->0) = -91.26662051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3158115E-03 (-0.4124559E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0527874 magnetization
Broyden mixing:
rms(total) = 0.73225E-03 rms(broyden)= 0.73175E-03
rms(prec ) = 0.96112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0736
7.3776 4.2034 2.6061 2.5424 1.8061 1.0465 1.0465 1.1654 1.1654 1.0884
1.0884 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.14096218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79134139
PAW double counting = 5867.79904703 -5806.31926601
entropy T*S EENTRO = 0.01633217
eigenvalues EBANDS = -567.50382606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26149938 eV
energy without entropy = -91.27783155 energy(sigma->0) = -91.26694344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8768284E-04 (-0.1007904E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0526652 magnetization
Broyden mixing:
rms(total) = 0.41566E-03 rms(broyden)= 0.41554E-03
rms(prec ) = 0.53838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0226
7.6663 4.2696 2.6908 2.3213 1.9258 1.0842 1.0842 1.1674 1.1674 1.0795
1.0795 0.9664 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.15652314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79257790
PAW double counting = 5868.37852261 -5806.89899928
entropy T*S EENTRO = 0.01632329
eigenvalues EBANDS = -567.48932273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26158707 eV
energy without entropy = -91.27791036 energy(sigma->0) = -91.26702816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1788327E-04 (-0.6639220E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0525212 magnetization
Broyden mixing:
rms(total) = 0.23792E-03 rms(broyden)= 0.23741E-03
rms(prec ) = 0.33129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
7.7676 4.5432 2.7278 2.4124 1.9188 1.1057 1.1057 1.2246 1.2246 1.1357
1.1357 1.1880 0.9114 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.16727762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79339210
PAW double counting = 5868.75833832 -5807.27896697
entropy T*S EENTRO = 0.01631702
eigenvalues EBANDS = -567.47924207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26160495 eV
energy without entropy = -91.27792197 energy(sigma->0) = -91.26704396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2234851E-04 (-0.2680108E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0525631 magnetization
Broyden mixing:
rms(total) = 0.85604E-04 rms(broyden)= 0.85544E-04
rms(prec ) = 0.12854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0356
7.9743 4.8282 2.7447 2.7447 2.0929 1.8309 1.0853 1.0853 1.1495 1.1495
1.0932 1.0932 0.9617 0.9617 0.9256 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.15136105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79254333
PAW double counting = 5868.54260353 -5807.06305612
entropy T*S EENTRO = 0.01632021
eigenvalues EBANDS = -567.49451148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26162730 eV
energy without entropy = -91.27794751 energy(sigma->0) = -91.26706737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.7775483E-05 (-0.1310638E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0525631 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.46068309
-Hartree energ DENC = -3075.15147002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79254224
PAW double counting = 5868.55792751 -5807.07839709
entropy T*S EENTRO = 0.01631985
eigenvalues EBANDS = -567.49439186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26163507 eV
energy without entropy = -91.27795493 energy(sigma->0) = -91.26707503
--------------------------------------------------------------------------------------------------------
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 -79.6994 2 -79.7155 3 -79.7147 4 -79.7919 5 -93.1307
6 -93.1715 7 -93.1974 8 -93.1623 9 -39.6507 10 -39.6089
11 -39.6833 12 -39.6660 13 -39.8094 14 -39.8049 15 -40.5361
16 -39.7119 17 -39.6325 18 -40.5375
E-fermi : -5.7335 XC(G=0): -2.5782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3788 2.00000
2 -23.8397 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.022 -0.021 -0.003 0.028 0.027 0.004
-16.768 20.576 0.028 0.027 0.004 -0.036 -0.034 -0.005
-0.022 0.028 -10.238 0.012 -0.039 12.646 -0.016 0.053
-0.021 0.027 0.012 -10.250 0.063 -0.016 12.662 -0.084
-0.003 0.004 -0.039 0.063 -10.357 0.053 -0.084 12.805
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0.027 -0.034 -0.016 12.662 -0.084 0.021 -15.560 0.112
0.004 -0.005 0.053 -0.084 12.805 -0.071 0.112 -15.752
total augmentation occupancy for first ion, spin component: 1
3.024 0.582 0.078 0.073 0.009 0.032 0.029 0.004
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0.004 0.002 0.054 -0.085 0.430 0.015 -0.024 0.083
------------------------ 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 345.64324 1106.61898 -343.80365 -61.60831 -132.35963 -711.91669
Hartree 994.47779 1591.45919 489.22062 -47.06101 -87.09724 -461.56989
E(xc) -204.40983 -204.03578 -204.78723 0.06481 -0.16921 -0.63626
Local -1914.66346 -3260.23607 -735.06679 110.73114 213.30648 1149.36909
n-local 15.21653 14.96183 15.41450 -1.29312 0.66463 0.83616
augment 7.34212 7.04246 7.85059 0.10337 0.08603 0.76363
Kinetic 745.64412 734.48438 760.49694 -0.63128 5.63562 23.04144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2164376 -2.1719617 -3.1419563 0.3055878 0.0666796 -0.1125082
in kB -5.1533033 -3.4798678 -5.0339711 0.4896058 0.1068326 -0.1802581
external PRESSURE = -4.5557141 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.173E+03 0.624E+02 0.314E+02 -.182E+03 -.711E+02 0.149E+01 0.907E+01 0.875E+01 0.142E-03 -.152E-03 -.666E-04
-.189E+03 -.706E+02 0.111E+03 0.205E+03 0.774E+02 -.121E+03 -.165E+02 -.672E+01 0.987E+01 0.198E-03 0.190E-03 -.232E-03
0.990E+02 0.632E+02 -.215E+03 -.101E+03 -.707E+02 0.239E+03 0.257E+01 0.751E+01 -.245E+02 -.217E-03 0.844E-04 0.100E-03
0.127E+03 -.118E+03 0.800E+02 -.142E+03 0.116E+03 -.953E+02 0.154E+02 0.245E+01 0.154E+02 -.675E-05 0.212E-03 -.389E-04
0.102E+03 0.151E+03 -.132E+02 -.104E+03 -.154E+03 0.130E+02 0.223E+01 0.285E+01 0.140E+00 -.307E-03 -.174E-03 0.186E-03
-.166E+03 0.936E+02 0.355E+02 0.169E+03 -.955E+02 -.356E+02 -.294E+01 0.178E+01 0.179E+00 0.320E-03 0.260E-03 -.151E-03
0.996E+02 -.112E+03 -.127E+03 -.100E+03 0.115E+03 0.129E+03 0.810E+00 -.208E+01 -.196E+01 -.883E-04 0.114E-03 0.230E-03
-.512E+02 -.162E+03 0.736E+02 0.515E+02 0.166E+03 -.740E+02 -.639E-01 -.354E+01 0.266E+00 0.235E-03 0.289E-04 -.117E-03
0.518E+01 0.425E+02 -.293E+02 -.494E+01 -.451E+02 0.311E+02 -.290E+00 0.265E+01 -.181E+01 -.250E-04 -.826E-04 0.303E-04
0.435E+02 0.195E+02 0.292E+02 -.458E+02 -.197E+02 -.312E+02 0.230E+01 0.198E+00 0.212E+01 -.448E-04 -.184E-04 -.887E-07
-.276E+02 0.269E+02 0.401E+02 0.286E+02 -.284E+02 -.428E+02 -.105E+01 0.145E+01 0.266E+01 0.365E-04 -.143E-04 -.485E-04
-.426E+02 0.147E+02 -.289E+02 0.446E+02 -.151E+02 0.313E+02 -.203E+01 0.473E+00 -.236E+01 0.473E-04 0.125E-04 0.209E-04
0.490E+02 -.202E+02 -.124E+02 -.522E+02 0.211E+02 0.124E+02 0.312E+01 -.836E+00 -.541E-01 -.123E-04 0.135E-04 0.424E-04
-.117E+02 -.301E+02 -.453E+02 0.135E+02 0.317E+02 0.477E+02 -.168E+01 -.161E+01 -.220E+01 -.105E-05 0.532E-04 0.480E-04
-.142E+01 -.155E+02 0.133E+02 0.331E+01 0.193E+02 -.155E+02 -.195E+01 -.393E+01 0.236E+01 0.145E-04 -.256E-04 0.388E-04
0.491E+01 -.286E+02 0.472E+02 -.560E+01 0.298E+02 -.500E+02 0.767E+00 -.123E+01 0.287E+01 0.283E-04 0.323E-04 -.359E-04
-.281E+02 -.409E+02 -.187E+02 0.295E+02 0.430E+02 0.205E+02 -.137E+01 -.213E+01 -.187E+01 -.213E-04 0.297E-04 -.559E-05
0.171E+02 0.417E+01 -.970E+01 -.190E+02 -.792E+01 0.120E+02 0.197E+01 0.390E+01 -.237E+01 0.444E-04 0.411E-04 0.150E-04
-----------------------------------------------------------------------------------------------
-.275E+01 -.103E+02 -.749E+01 -.142E-13 -.142E-13 -.178E-14 0.273E+01 0.103E+02 0.749E+01 0.343E-03 0.604E-03 0.158E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71360 2.40221 4.93676 0.106215 -0.053263 0.003983
5.99462 4.64274 4.19160 -0.110678 0.096159 0.057218
3.04194 3.48191 6.82335 0.068605 -0.001767 -0.088325
3.53342 5.43203 5.05906 -0.182667 0.034422 0.120274
3.32476 2.22288 5.79104 0.014025 -0.160647 -0.065924
6.16610 3.03908 4.51249 -0.136719 -0.095340 0.032201
2.90678 5.10096 6.55031 0.033017 0.026071 -0.069777
4.95015 5.90658 4.37406 0.242539 0.121688 -0.055736
3.45268 1.00321 6.62681 -0.056443 0.022037 0.026215
2.22044 2.12916 4.78872 0.029149 -0.018477 0.107096
6.64848 2.36431 3.27985 -0.042114 0.001317 -0.015934
7.12761 2.82643 5.63427 -0.023038 0.115378 -0.025286
1.47581 5.48813 6.57111 -0.053601 0.016070 -0.049551
3.68791 5.84185 7.57057 0.041808 -0.001589 0.131348
3.47253 9.02809 4.96782 -0.068469 -0.156178 0.070248
4.60545 6.47028 3.04372 0.078337 -0.045454 -0.021306
5.60270 6.91282 5.26256 0.013946 -0.042532 -0.054652
3.17588 8.43252 5.32648 0.046088 0.142106 -0.102090
-----------------------------------------------------------------------------------
total drift: -0.012739 0.018983 -0.006757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2616350740 eV
energy without entropy= -91.2779549274 energy(sigma->0) = -91.26707503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.237 2.970 0.005 4.211
3 1.242 2.959 0.006 4.207
4 1.239 2.968 0.005 4.212
5 0.673 0.953 0.304 1.930
6 0.671 0.953 0.307 1.930
7 0.677 0.962 0.301 1.940
8 0.674 0.955 0.303 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
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 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 159.601
User time (sec): 158.349
System time (sec): 1.252
Elapsed time (sec): 159.919
Maximum memory used (kb): 889292.
Average memory used (kb): N/A
Minor page faults: 168999
Major page faults: 0
Voluntary context switches: 3860