iterations/neb0_image05_iter174_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 04:36:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.237 0.488- 6 1.64 5 1.64
2 0.543 0.496 0.487- 6 1.64 8 1.64
3 0.294 0.362 0.648- 7 1.63 5 1.63
4 0.216 0.589 0.518- 18 0.97 7 1.66
5 0.329 0.226 0.565- 10 1.48 9 1.49 3 1.63 1 1.64
6 0.597 0.343 0.463- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.254 0.519 0.663- 13 1.48 14 1.49 3 1.63 4 1.66
8 0.556 0.651 0.438- 17 1.49 15 1.49 16 1.51 2 1.64
9 0.339 0.115 0.663- 5 1.49
10 0.225 0.202 0.461- 5 1.48
11 0.646 0.329 0.325- 6 1.47
12 0.703 0.314 0.563- 6 1.48
13 0.135 0.526 0.751- 7 1.48
14 0.368 0.593 0.726- 7 1.49
15 0.457 0.727 0.522- 8 1.49
16 0.517 0.667 0.293- 8 1.51
17 0.692 0.706 0.459- 8 1.49
18 0.264 0.671 0.499- 4 0.97
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)
0.474293090 0.237286140 0.487811180
0.542567720 0.495500120 0.486745080
0.294084340 0.361808730 0.647613280
0.215803150 0.589258130 0.517567260
0.329316320 0.225763910 0.564504720
0.597463570 0.343126580 0.463166010
0.254279370 0.519351920 0.663391130
0.555782930 0.651402780 0.438353500
0.338545780 0.115089680 0.663219890
0.225472840 0.202213040 0.461433000
0.645762500 0.328808580 0.324608820
0.702514180 0.313754380 0.562775840
0.134904920 0.526052100 0.750821840
0.368342250 0.592828390 0.726133620
0.457390760 0.726729800 0.521861700
0.517114610 0.666629430 0.293171970
0.692458590 0.705616670 0.459221090
0.263989100 0.671297550 0.498658190
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)
0.47429309 0.23728614 0.48781118
0.54256772 0.49550012 0.48674508
0.29408434 0.36180873 0.64761328
0.21580315 0.58925813 0.51756726
0.32931632 0.22576391 0.56450472
0.59746357 0.34312658 0.46316601
0.25427937 0.51935192 0.66339113
0.55578293 0.65140278 0.43835350
0.33854578 0.11508968 0.66321989
0.22547284 0.20221304 0.46143300
0.64576250 0.32880858 0.32460882
0.70251418 0.31375438 0.56277584
0.13490492 0.52605210 0.75082184
0.36834225 0.59282839 0.72613362
0.45739076 0.72672980 0.52186170
0.51711461 0.66662943 0.29317197
0.69245859 0.70561667 0.45922109
0.26398910 0.67129755 0.49865819
position of ions in cartesian coordinates (Angst):
4.74293090 2.37286140 4.87811180
5.42567720 4.95500120 4.86745080
2.94084340 3.61808730 6.47613280
2.15803150 5.89258130 5.17567260
3.29316320 2.25763910 5.64504720
5.97463570 3.43126580 4.63166010
2.54279370 5.19351920 6.63391130
5.55782930 6.51402780 4.38353500
3.38545780 1.15089680 6.63219890
2.25472840 2.02213040 4.61433000
6.45762500 3.28808580 3.24608820
7.02514180 3.13754380 5.62775840
1.34904920 5.26052100 7.50821840
3.68342250 5.92828390 7.26133620
4.57390760 7.26729800 5.21861700
5.17114610 6.66629430 2.93171970
6.92458590 7.05616670 4.59221090
2.63989100 6.71297550 4.98658190
--------------------------------------------------------------------------------------------------------
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 4059 (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) : 0.3708087E+03 (-0.1430713E+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 = 1002.75046146
-Hartree energ DENC = -2795.06627945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14693283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01975836
eigenvalues EBANDS = -269.72751908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.80865540 eV
energy without entropy = 370.82841375 energy(sigma->0) = 370.81524151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3672774E+03 (-0.3543617E+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 = 1002.75046146
-Hartree energ DENC = -2795.06627945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14693283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00919688
eigenvalues EBANDS = -637.03387578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53125393 eV
energy without entropy = 3.52205705 energy(sigma->0) = 3.52818831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9895145E+02 (-0.9861923E+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 = 1002.75046146
-Hartree energ DENC = -2795.06627945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14693283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02253240
eigenvalues EBANDS = -735.99866397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42019874 eV
energy without entropy = -95.44273114 energy(sigma->0) = -95.42770954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4604037E+01 (-0.4593461E+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 = 1002.75046146
-Hartree energ DENC = -2795.06627945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14693283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02868368
eigenvalues EBANDS = -740.60885249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02423599 eV
energy without entropy = -100.05291966 energy(sigma->0) = -100.03379721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9377962E-01 (-0.9373191E-01)
number of electron 49.9999871 magnetization
augmentation part 2.6668372 magnetization
Broyden mixing:
rms(total) = 0.22295E+01 rms(broyden)= 0.22284E+01
rms(prec ) = 0.27350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2795.06627945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14693283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02855938
eigenvalues EBANDS = -740.70250782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11801561 eV
energy without entropy = -100.14657499 energy(sigma->0) = -100.12753540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8539723E+01 (-0.3029407E+01)
number of electron 49.9999888 magnetization
augmentation part 2.1117123 magnetization
Broyden mixing:
rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2897.29037744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85126693
PAW double counting = 3119.80324197 -3058.21129760
entropy T*S EENTRO = 0.02467658
eigenvalues EBANDS = -635.14141582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57829271 eV
energy without entropy = -91.60296929 energy(sigma->0) = -91.58651824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8151648E+00 (-0.1836351E+00)
number of electron 49.9999890 magnetization
augmentation part 2.0224119 magnetization
Broyden mixing:
rms(total) = 0.48168E+00 rms(broyden)= 0.48160E+00
rms(prec ) = 0.58793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1346 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2924.06656019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96194156
PAW double counting = 4784.17050544 -4722.70221993
entropy T*S EENTRO = 0.02500431
eigenvalues EBANDS = -609.53741179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76312795 eV
energy without entropy = -90.78813225 energy(sigma->0) = -90.77146271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3755508E+00 (-0.5227375E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0451238 magnetization
Broyden mixing:
rms(total) = 0.17145E+00 rms(broyden)= 0.17144E+00
rms(prec ) = 0.23319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.2130 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2939.14985608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17182760
PAW double counting = 5496.23253358 -5434.77062581
entropy T*S EENTRO = 0.02502818
eigenvalues EBANDS = -595.28209730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38757717 eV
energy without entropy = -90.41260535 energy(sigma->0) = -90.39591989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8902417E-01 (-0.1432036E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0491542 magnetization
Broyden mixing:
rms(total) = 0.44240E-01 rms(broyden)= 0.44215E-01
rms(prec ) = 0.88360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.3162 1.1270 1.1270 1.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2955.41137034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19865787
PAW double counting = 5821.76857222 -5760.36615044
entropy T*S EENTRO = 0.02502707
eigenvalues EBANDS = -579.89890204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29855299 eV
energy without entropy = -90.32358006 energy(sigma->0) = -90.30689535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7355855E-02 (-0.4238745E-02)
number of electron 49.9999890 magnetization
augmentation part 2.0383799 magnetization
Broyden mixing:
rms(total) = 0.32181E-01 rms(broyden)= 0.32163E-01
rms(prec ) = 0.57573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1286 2.1286 1.0982 1.0982 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2963.64664767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52854364
PAW double counting = 5848.77454270 -5787.38474166
entropy T*S EENTRO = 0.02504873
eigenvalues EBANDS = -571.97355553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29119714 eV
energy without entropy = -90.31624586 energy(sigma->0) = -90.29954671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2283728E-02 (-0.5699425E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0387406 magnetization
Broyden mixing:
rms(total) = 0.17422E-01 rms(broyden)= 0.17417E-01
rms(prec ) = 0.38875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
2.5564 2.1674 0.9870 0.9870 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2965.16579085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52041665
PAW double counting = 5810.57694163 -5749.16088416
entropy T*S EENTRO = 0.02508040
eigenvalues EBANDS = -570.47485720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29348087 eV
energy without entropy = -90.31856127 energy(sigma->0) = -90.30184100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2450012E-02 (-0.6530996E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0438745 magnetization
Broyden mixing:
rms(total) = 0.10992E-01 rms(broyden)= 0.10981E-01
rms(prec ) = 0.24860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.6639 2.6639 1.1345 1.0672 1.0672 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2967.59316532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57172091
PAW double counting = 5796.70359136 -5735.26898375
entropy T*S EENTRO = 0.02494915
eigenvalues EBANDS = -568.11965589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29593088 eV
energy without entropy = -90.32088003 energy(sigma->0) = -90.30424726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3162397E-02 (-0.1023742E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0435214 magnetization
Broyden mixing:
rms(total) = 0.78396E-02 rms(broyden)= 0.78390E-02
rms(prec ) = 0.15734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
3.5881 2.4501 2.0290 0.9708 1.0204 1.0204 1.0388 1.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2969.42641857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59173094
PAW double counting = 5779.24410826 -5717.80417669
entropy T*S EENTRO = 0.02493270
eigenvalues EBANDS = -566.31488257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29909327 eV
energy without entropy = -90.32402597 energy(sigma->0) = -90.30740417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3427458E-02 (-0.1458745E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0414627 magnetization
Broyden mixing:
rms(total) = 0.43144E-02 rms(broyden)= 0.43110E-02
rms(prec ) = 0.83522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8132
4.9789 2.7312 2.2542 1.2625 0.9644 1.0622 1.0622 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.06270312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62846065
PAW double counting = 5791.99956147 -5730.56190470
entropy T*S EENTRO = 0.02493708
eigenvalues EBANDS = -564.71648477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30252073 eV
energy without entropy = -90.32745782 energy(sigma->0) = -90.31083309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3124988E-02 (-0.3505916E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0414940 magnetization
Broyden mixing:
rms(total) = 0.30127E-02 rms(broyden)= 0.30122E-02
rms(prec ) = 0.48651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
5.3920 2.7060 2.3745 1.4928 1.0353 1.0353 1.0458 1.0458 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.36913113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61946768
PAW double counting = 5789.16162516 -5727.72400350
entropy T*S EENTRO = 0.02490401
eigenvalues EBANDS = -564.40412060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30564572 eV
energy without entropy = -90.33054973 energy(sigma->0) = -90.31394706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1592823E-02 (-0.2999208E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0425226 magnetization
Broyden mixing:
rms(total) = 0.19253E-02 rms(broyden)= 0.19234E-02
rms(prec ) = 0.30265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
6.5664 3.0423 2.4823 1.9365 1.0245 1.0245 1.1275 1.1275 0.9263 0.9933
0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.43140832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61463955
PAW double counting = 5787.40354619 -5725.96391204
entropy T*S EENTRO = 0.02488929
eigenvalues EBANDS = -564.34060588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30723854 eV
energy without entropy = -90.33212784 energy(sigma->0) = -90.31553498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.7480253E-03 (-0.6578571E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0425300 magnetization
Broyden mixing:
rms(total) = 0.16090E-02 rms(broyden)= 0.16088E-02
rms(prec ) = 0.21379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
6.7803 3.1862 2.3941 2.3941 1.0571 1.0571 1.1278 1.1278 1.0189 1.0189
1.0965 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.43236424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61181347
PAW double counting = 5788.27926438 -5726.83953404
entropy T*S EENTRO = 0.02489961
eigenvalues EBANDS = -564.33767841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30798657 eV
energy without entropy = -90.33288618 energy(sigma->0) = -90.31628644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2864877E-03 (-0.4872447E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0423393 magnetization
Broyden mixing:
rms(total) = 0.72697E-03 rms(broyden)= 0.72620E-03
rms(prec ) = 0.98857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.2136 3.9294 2.6052 2.2666 1.6734 1.0928 1.0928 0.9417 0.9417 1.0359
1.0359 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.41160608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61042136
PAW double counting = 5788.66762370 -5727.22757739
entropy T*S EENTRO = 0.02490683
eigenvalues EBANDS = -564.35765414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30827306 eV
energy without entropy = -90.33317989 energy(sigma->0) = -90.31657533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1017839E-03 (-0.1071182E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0421623 magnetization
Broyden mixing:
rms(total) = 0.25048E-03 rms(broyden)= 0.24997E-03
rms(prec ) = 0.41232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.4487 4.1916 2.6901 2.3488 1.8673 1.0810 1.0810 1.0247 1.0247 1.0755
1.0755 0.9805 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.43561251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61232616
PAW double counting = 5789.87664469 -5728.43711361
entropy T*S EENTRO = 0.02490559
eigenvalues EBANDS = -564.33513781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30837484 eV
energy without entropy = -90.33328043 energy(sigma->0) = -90.31667670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.5441772E-04 (-0.6262625E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0420977 magnetization
Broyden mixing:
rms(total) = 0.27185E-03 rms(broyden)= 0.27177E-03
rms(prec ) = 0.36520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
7.6881 4.4352 2.6294 2.4958 1.6339 1.6339 1.1053 1.1053 1.0377 1.0377
1.0613 1.0613 0.9874 0.9874 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.43054481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61234546
PAW double counting = 5789.77750214 -5728.33804890
entropy T*S EENTRO = 0.02490456
eigenvalues EBANDS = -564.34020037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30842926 eV
energy without entropy = -90.33333382 energy(sigma->0) = -90.31673078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2473668E-04 (-0.2745194E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0421114 magnetization
Broyden mixing:
rms(total) = 0.14093E-03 rms(broyden)= 0.14090E-03
rms(prec ) = 0.19506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.8775 4.7167 2.6906 2.6906 2.0063 2.0063 1.0903 1.0903 1.0267 1.0267
1.1013 1.1013 0.9668 0.9668 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.41845884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61171230
PAW double counting = 5789.27750729 -5727.83801044
entropy T*S EENTRO = 0.02490427
eigenvalues EBANDS = -564.35172124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30845400 eV
energy without entropy = -90.33335827 energy(sigma->0) = -90.31675542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8148366E-05 (-0.1912665E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0421114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.75046146
-Hartree energ DENC = -2971.41495423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61157355
PAW double counting = 5789.05584807 -5727.61634550
entropy T*S EENTRO = 0.02490446
eigenvalues EBANDS = -564.35510115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30846214 eV
energy without entropy = -90.33336660 energy(sigma->0) = -90.31676363
--------------------------------------------------------------------------------------------------------
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 -79.6375 2 -79.8478 3 -79.6684 4 -79.5155 5 -93.0873
6 -93.1170 7 -92.8798 8 -92.9427 9 -39.6628 10 -39.6950
11 -39.7662 12 -39.6716 13 -39.3896 14 -39.4693 15 -39.9993
16 -39.7442 17 -39.9555 18 -43.8536
E-fermi : -5.7278 XC(G=0): -2.6216 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2609 2.00000
2 -24.0184 2.00000
3 -23.7330 2.00000
4 -23.3710 2.00000
5 -14.0762 2.00000
6 -13.4842 2.00000
7 -12.4974 2.00000
8 -11.4838 2.00000
9 -10.6229 2.00000
10 -9.7975 2.00000
11 -9.7423 2.00000
12 -9.3134 2.00000
13 -8.9102 2.00000
14 -8.8321 2.00000
15 -8.5175 2.00000
16 -7.9821 2.00000
17 -7.9392 2.00000
18 -7.7479 2.00000
19 -7.1674 2.00000
20 -6.9832 2.00000
21 -6.7699 2.00000
22 -6.6518 2.00000
23 -6.3792 2.00004
24 -6.0089 2.06314
25 -5.8725 1.93573
26 -0.0781 0.00000
27 0.0650 0.00000
28 0.4254 0.00000
29 0.6437 0.00000
30 0.8646 0.00000
31 1.3104 0.00000
32 1.4043 0.00000
33 1.5102 0.00000
34 1.5673 0.00000
35 1.7542 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2615 2.00000
2 -24.0188 2.00000
3 -23.7336 2.00000
4 -23.3714 2.00000
5 -14.0764 2.00000
6 -13.4845 2.00000
7 -12.4980 2.00000
8 -11.4838 2.00000
9 -10.6232 2.00000
10 -9.7976 2.00000
11 -9.7416 2.00000
12 -9.3149 2.00000
13 -8.9105 2.00000
14 -8.8343 2.00000
15 -8.5176 2.00000
16 -7.9812 2.00000
17 -7.9403 2.00000
18 -7.7472 2.00000
19 -7.1688 2.00000
20 -6.9844 2.00000
21 -6.7692 2.00000
22 -6.6566 2.00000
23 -6.3796 2.00004
24 -6.0079 2.06348
25 -5.8766 1.94869
26 -0.0119 0.00000
27 0.2882 0.00000
28 0.4141 0.00000
29 0.6031 0.00000
30 0.8884 0.00000
31 0.9700 0.00000
32 1.2925 0.00000
33 1.4545 0.00000
34 1.5214 0.00000
35 1.6707 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2615 2.00000
2 -24.0189 2.00000
3 -23.7335 2.00000
4 -23.3715 2.00000
5 -14.0757 2.00000
6 -13.4847 2.00000
7 -12.4997 2.00000
8 -11.4847 2.00000
9 -10.6183 2.00000
10 -9.7954 2.00000
11 -9.7508 2.00000
12 -9.3132 2.00000
13 -8.9091 2.00000
14 -8.8310 2.00000
15 -8.5193 2.00000
16 -7.9830 2.00000
17 -7.9425 2.00000
18 -7.7495 2.00000
19 -7.1674 2.00000
20 -6.9802 2.00000
21 -6.7743 2.00000
22 -6.6461 2.00000
23 -6.3844 2.00004
24 -6.0093 2.06298
25 -5.8694 1.92537
26 -0.0247 0.00000
27 0.1181 0.00000
28 0.5599 0.00000
29 0.5872 0.00000
30 0.7319 0.00000
31 1.0496 0.00000
32 1.3728 0.00000
33 1.3877 0.00000
34 1.5756 0.00000
35 1.7820 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2614 2.00000
2 -24.0190 2.00000
3 -23.7336 2.00000
4 -23.3714 2.00000
5 -14.0764 2.00000
6 -13.4844 2.00000
7 -12.4978 2.00000
8 -11.4844 2.00000
9 -10.6231 2.00000
10 -9.7981 2.00000
11 -9.7426 2.00000
12 -9.3138 2.00000
13 -8.9106 2.00000
14 -8.8326 2.00000
15 -8.5184 2.00000
16 -7.9824 2.00000
17 -7.9397 2.00000
18 -7.7486 2.00000
19 -7.1673 2.00000
20 -6.9842 2.00000
21 -6.7708 2.00000
22 -6.6523 2.00000
23 -6.3804 2.00004
24 -6.0093 2.06298
25 -5.8733 1.93840
26 -0.0726 0.00000
27 0.1217 0.00000
28 0.5691 0.00000
29 0.6462 0.00000
30 0.7419 0.00000
31 1.1582 0.00000
32 1.2702 0.00000
33 1.4885 0.00000
34 1.6516 0.00000
35 1.7151 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2614 2.00000
2 -24.0189 2.00000
3 -23.7337 2.00000
4 -23.3713 2.00000
5 -14.0756 2.00000
6 -13.4847 2.00000
7 -12.4999 2.00000
8 -11.4841 2.00000
9 -10.6182 2.00000
10 -9.7950 2.00000
11 -9.7498 2.00000
12 -9.3144 2.00000
13 -8.9089 2.00000
14 -8.8327 2.00000
15 -8.5189 2.00000
16 -7.9819 2.00000
17 -7.9427 2.00000
18 -7.7480 2.00000
19 -7.1682 2.00000
20 -6.9807 2.00000
21 -6.7729 2.00000
22 -6.6501 2.00000
23 -6.3843 2.00004
24 -6.0076 2.06360
25 -5.8724 1.93522
26 0.0595 0.00000
27 0.3122 0.00000
28 0.4504 0.00000
29 0.6852 0.00000
30 0.7606 0.00000
31 0.9359 0.00000
32 1.2726 0.00000
33 1.3196 0.00000
34 1.4549 0.00000
35 1.5630 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2614 2.00000
2 -24.0189 2.00000
3 -23.7335 2.00000
4 -23.3714 2.00000
5 -14.0757 2.00000
6 -13.4846 2.00000
7 -12.4997 2.00000
8 -11.4844 2.00000
9 -10.6182 2.00000
10 -9.7956 2.00000
11 -9.7507 2.00000
12 -9.3133 2.00000
13 -8.9092 2.00000
14 -8.8310 2.00000
15 -8.5198 2.00000
16 -7.9828 2.00000
17 -7.9424 2.00000
18 -7.7494 2.00000
19 -7.1665 2.00000
20 -6.9805 2.00000
21 -6.7744 2.00000
22 -6.6460 2.00000
23 -6.3848 2.00003
24 -6.0090 2.06309
25 -5.8693 1.92508
26 -0.0162 0.00000
27 0.1361 0.00000
28 0.5698 0.00000
29 0.7012 0.00000
30 0.8416 0.00000
31 1.0383 0.00000
32 1.1949 0.00000
33 1.3233 0.00000
34 1.4742 0.00000
35 1.5789 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2615 2.00000
2 -24.0188 2.00000
3 -23.7336 2.00000
4 -23.3714 2.00000
5 -14.0764 2.00000
6 -13.4845 2.00000
7 -12.4981 2.00000
8 -11.4839 2.00000
9 -10.6229 2.00000
10 -9.7978 2.00000
11 -9.7417 2.00000
12 -9.3151 2.00000
13 -8.9104 2.00000
14 -8.8342 2.00000
15 -8.5179 2.00000
16 -7.9811 2.00000
17 -7.9403 2.00000
18 -7.7470 2.00000
19 -7.1678 2.00000
20 -6.9848 2.00000
21 -6.7693 2.00000
22 -6.6565 2.00000
23 -6.3800 2.00004
24 -6.0072 2.06377
25 -5.8768 1.94915
26 -0.0086 0.00000
27 0.3088 0.00000
28 0.4989 0.00000
29 0.7175 0.00000
30 0.8717 0.00000
31 0.9611 0.00000
32 1.1426 0.00000
33 1.3514 0.00000
34 1.4978 0.00000
35 1.6300 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2610 2.00000
2 -24.0186 2.00000
3 -23.7332 2.00000
4 -23.3710 2.00000
5 -14.0755 2.00000
6 -13.4845 2.00000
7 -12.4996 2.00000
8 -11.4837 2.00000
9 -10.6178 2.00000
10 -9.7950 2.00000
11 -9.7495 2.00000
12 -9.3142 2.00000
13 -8.9084 2.00000
14 -8.8324 2.00000
15 -8.5187 2.00000
16 -7.9814 2.00000
17 -7.9422 2.00000
18 -7.7474 2.00000
19 -7.1667 2.00000
20 -6.9804 2.00000
21 -6.7724 2.00000
22 -6.6495 2.00000
23 -6.3844 2.00004
24 -6.0063 2.06408
25 -5.8723 1.93496
26 0.0724 0.00000
27 0.2974 0.00000
28 0.4733 0.00000
29 0.7221 0.00000
30 0.9643 0.00000
31 1.0379 0.00000
32 1.1477 0.00000
33 1.2227 0.00000
34 1.3478 0.00000
35 1.6019 0.00000
--------------------------------------------------------------------------------------------------------
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
13.671 -16.750 -0.044 -0.024 0.009 0.056 0.030 -0.012
-16.750 20.552 0.056 0.030 -0.012 -0.071 -0.038 0.015
-0.044 0.056 -10.252 0.011 -0.050 12.664 -0.015 0.066
-0.024 0.030 0.011 -10.229 0.050 -0.015 12.633 -0.066
0.009 -0.012 -0.050 0.050 -10.334 0.066 -0.066 12.773
0.056 -0.071 12.664 -0.015 0.066 -15.562 0.020 -0.089
0.030 -0.038 -0.015 12.633 -0.066 0.020 -15.521 0.089
-0.012 0.015 0.066 -0.066 12.773 -0.089 0.089 -15.709
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.156 0.084 -0.035 0.063 0.034 -0.014
0.573 0.140 0.144 0.078 -0.031 0.029 0.016 -0.007
0.156 0.144 2.292 -0.024 0.101 0.298 -0.015 0.069
0.084 0.078 -0.024 2.273 -0.092 -0.015 0.272 -0.067
-0.035 -0.031 0.101 -0.092 2.459 0.069 -0.067 0.411
0.063 0.029 0.298 -0.015 0.069 0.044 -0.005 0.019
0.034 0.016 -0.015 0.272 -0.067 -0.005 0.038 -0.019
-0.014 -0.007 0.069 -0.067 0.411 0.019 -0.019 0.077
------------------------ 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 456.07236 1144.97169 -598.29566 -37.74465 -111.36125 -461.68682
Hartree 1171.27836 1519.67344 280.46954 -45.81197 -69.72240 -326.75148
E(xc) -204.45163 -203.54471 -204.74859 0.13021 -0.09358 -0.29130
Local -2215.49439 -3205.19108 -279.70924 91.05415 175.34401 777.87201
n-local 16.77571 16.67615 16.96917 0.27290 -1.21635 -0.05105
augment 7.72508 5.80746 8.09393 -0.56423 0.46825 0.38638
Kinetic 758.59904 712.78874 766.89343 -7.25596 6.72123 9.96118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9624248 -1.2852545 -2.7943589 0.0804661 0.1399265 -0.5610689
in kB -3.1441525 -2.0592056 -4.4770585 0.1289209 0.2241871 -0.8989318
external PRESSURE = -3.2268055 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
-----------------------------------------------------------------------------------------------
-.582E+02 0.191E+03 0.807E+02 0.621E+02 -.209E+03 -.905E+02 -.387E+01 0.181E+02 0.975E+01 -.196E-03 0.137E-03 0.418E-03
-.806E+02 -.702E+02 0.322E+00 0.670E+02 0.689E+02 0.142E+02 0.137E+02 0.131E+01 -.145E+02 -.180E-04 0.287E-04 0.355E-03
0.820E+02 0.685E+02 -.157E+03 -.813E+02 -.728E+02 0.170E+03 -.835E+00 0.424E+01 -.138E+02 0.528E-05 -.248E-03 0.294E-03
0.163E+03 -.917E+02 0.108E+03 -.190E+03 0.721E+02 -.128E+03 0.271E+02 0.195E+02 0.198E+02 0.303E-03 0.111E-03 0.427E-03
0.940E+02 0.158E+03 -.660E+01 -.960E+02 -.160E+03 0.647E+01 0.215E+01 0.241E+01 0.160E+00 -.677E-03 -.210E-03 0.545E-03
-.167E+03 0.597E+02 0.564E+02 0.171E+03 -.605E+02 -.571E+02 -.361E+01 0.434E+00 0.881E+00 0.358E-03 0.113E-02 0.106E-03
0.576E+02 -.794E+02 -.146E+03 -.581E+02 0.825E+02 0.149E+03 0.467E+00 -.278E+01 -.294E+01 0.994E-04 0.103E-04 0.454E-03
-.571E+02 -.148E+03 0.613E+02 0.572E+02 0.151E+03 -.622E+02 -.425E+00 -.245E+01 0.573E+00 -.130E-03 -.571E-03 0.307E-03
0.526E+01 0.417E+02 -.317E+02 -.508E+01 -.441E+02 0.338E+02 -.210E+00 0.236E+01 -.214E+01 -.350E-04 -.376E-04 0.562E-04
0.389E+02 0.234E+02 0.313E+02 -.412E+02 -.240E+02 -.336E+02 0.224E+01 0.487E+00 0.224E+01 -.490E-06 -.228E-04 0.495E-04
-.278E+02 0.117E+02 0.469E+02 0.290E+02 -.121E+02 -.502E+02 -.106E+01 0.330E+00 0.306E+01 0.274E-04 0.237E-04 -.291E-04
-.443E+02 0.152E+02 -.252E+02 0.468E+02 -.158E+02 0.274E+02 -.229E+01 0.657E+00 -.220E+01 0.193E-04 0.601E-04 0.301E-04
0.385E+02 -.910E+01 -.380E+02 -.412E+02 0.919E+01 0.399E+02 0.258E+01 -.167E+00 -.189E+01 0.219E-04 0.159E-06 0.589E-04
-.206E+02 -.294E+02 -.410E+02 0.229E+02 0.309E+02 0.423E+02 -.237E+01 -.151E+01 -.132E+01 -.786E-05 0.269E-04 0.460E-04
0.499E+01 -.393E+02 -.128E+02 -.682E+01 0.410E+02 0.146E+02 0.192E+01 -.154E+01 -.176E+01 -.168E-04 0.244E-04 0.437E-04
0.119E+01 -.179E+02 0.445E+02 -.186E+01 0.182E+02 -.471E+02 0.781E+00 -.309E+00 0.290E+01 -.205E-04 0.155E-04 -.246E-04
-.372E+02 -.254E+02 0.473E+00 0.402E+02 0.266E+02 0.159E-01 -.291E+01 -.117E+01 -.437E+00 -.373E-04 -.206E-04 0.175E-04
-.221E+02 -.910E+02 0.277E+02 0.261E+02 0.981E+02 -.296E+02 -.398E+01 -.704E+01 0.181E+01 0.160E-03 0.201E-03 0.174E-04
-----------------------------------------------------------------------------------------------
-.294E+02 -.329E+02 -.169E+00 0.103E-12 -.711E-13 0.426E-13 0.294E+02 0.329E+02 0.168E+00 -.145E-03 0.656E-03 0.317E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74293 2.37286 4.87811 0.007915 0.067336 -0.061183
5.42568 4.95500 4.86745 0.116132 0.015796 0.043095
2.94084 3.61809 6.47613 -0.088147 -0.100499 -0.025362
2.15803 5.89258 5.17567 -0.050407 -0.180564 0.166094
3.29316 2.25764 5.64505 0.122279 0.013426 0.036095
5.97464 3.43127 4.63166 -0.146490 -0.327162 0.151366
2.54279 5.19352 6.63391 -0.033517 0.341738 0.139510
5.55783 6.51403 4.38353 -0.325660 0.290408 -0.379497
3.38546 1.15090 6.63220 -0.029819 -0.056453 -0.016329
2.25473 2.02213 4.61433 -0.105063 -0.067478 -0.059781
6.45763 3.28809 3.24609 0.084058 -0.055436 -0.236782
7.02514 3.13754 5.62776 0.194209 0.003113 0.090971
1.34905 5.26052 7.50822 -0.108898 -0.072724 0.037622
3.68342 5.92828 7.26134 -0.021643 -0.048792 -0.042800
4.57391 7.26730 5.21862 0.093195 0.166055 -0.038507
5.17115 6.66629 2.93172 0.112690 -0.049044 0.254762
6.92459 7.05617 4.59221 0.095114 0.007999 0.051532
2.63989 6.71298 4.98658 0.084050 0.052282 -0.110805
-----------------------------------------------------------------------------------
total drift: -0.001134 -0.009272 0.002013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3084621435 eV
energy without entropy= -90.3333666039 energy(sigma->0) = -90.31676363
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.236 2.980 0.005 4.221
3 1.233 2.987 0.004 4.225
4 1.246 2.942 0.011 4.199
5 0.672 0.961 0.312 1.945
6 0.675 0.969 0.312 1.955
7 0.673 0.963 0.302 1.939
8 0.687 0.980 0.208 1.875
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.77 1.16 26.11
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): 158.646
User time (sec): 157.802
System time (sec): 0.844
Elapsed time (sec): 158.825
Maximum memory used (kb): 891220.
Average memory used (kb): N/A
Minor page faults: 155382
Major page faults: 0
Voluntary context switches: 1968