./iterations/neb0_image09_iter267_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 08:57:55
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 0.473 0.213 0.495- 6 1.64 5 1.65
2 0.571 0.450 0.409- 8 1.64 6 1.65
3 0.323 0.351 0.673- 5 1.64 7 1.65
4 0.374 0.581 0.541- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.607 0.294 0.447- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.098 0.674- 5 1.49
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.49
12 0.707 0.292 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.797- 7 1.49
15 0.314 0.918 0.436- 18 0.75
16 0.477 0.672 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.277 0.859 0.464- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472715810 0.213051040 0.494712330
0.570610250 0.450330960 0.408551940
0.322816090 0.350706330 0.673393160
0.374351680 0.580893770 0.541219570
0.333210380 0.214757730 0.581953100
0.606741130 0.294244100 0.446536770
0.300694730 0.514088120 0.671273450
0.512201420 0.596942460 0.452445870
0.334162860 0.098182200 0.674022320
0.219044500 0.209658600 0.486302860
0.658714340 0.228462690 0.323925780
0.706738920 0.292248800 0.557150630
0.155662160 0.545005980 0.659735010
0.359837150 0.567145390 0.797124810
0.313791740 0.917900180 0.435864530
0.476716720 0.671590300 0.329136390
0.615082310 0.667859160 0.533467660
0.276993970 0.859450120 0.464241470
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)
0.47271581 0.21305104 0.49471233
0.57061025 0.45033096 0.40855194
0.32281609 0.35070633 0.67339316
0.37435168 0.58089377 0.54121957
0.33321038 0.21475773 0.58195310
0.60674113 0.29424410 0.44653677
0.30069473 0.51408812 0.67127345
0.51220142 0.59694246 0.45244587
0.33416286 0.09818220 0.67402232
0.21904450 0.20965860 0.48630286
0.65871434 0.22846269 0.32392578
0.70673892 0.29224880 0.55715063
0.15566216 0.54500598 0.65973501
0.35983715 0.56714539 0.79712481
0.31379174 0.91790018 0.43586453
0.47671672 0.67159030 0.32913639
0.61508231 0.66785916 0.53346766
0.27699397 0.85945012 0.46424147
position of ions in cartesian coordinates (Angst):
4.72715810 2.13051040 4.94712330
5.70610250 4.50330960 4.08551940
3.22816090 3.50706330 6.73393160
3.74351680 5.80893770 5.41219570
3.33210380 2.14757730 5.81953100
6.06741130 2.94244100 4.46536770
3.00694730 5.14088120 6.71273450
5.12201420 5.96942460 4.52445870
3.34162860 0.98182200 6.74022320
2.19044500 2.09658600 4.86302860
6.58714340 2.28462690 3.23925780
7.06738920 2.92248800 5.57150630
1.55662160 5.45005980 6.59735010
3.59837150 5.67145390 7.97124810
3.13791740 9.17900180 4.35864530
4.76716720 6.71590300 3.29136390
6.15082310 6.67859160 5.33467660
2.76993970 8.59450120 4.64241470
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741801E+03 (-0.1428208E+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 = 1068.59416898
-Hartree energ DENC = -2859.75073834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05469982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025563
eigenvalues EBANDS = -267.46314651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.18005757 eV
energy without entropy = 374.15980194 energy(sigma->0) = 374.17330570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708645E+03 (-0.3581969E+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 = 1068.59416898
-Hartree energ DENC = -2859.75073834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05469982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145282
eigenvalues EBANDS = -638.30887445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31552683 eV
energy without entropy = 3.31407401 energy(sigma->0) = 3.31504255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001777E+03 (-0.9985346E+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 = 1068.59416898
-Hartree energ DENC = -2859.75073834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05469982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434290
eigenvalues EBANDS = -738.49949022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86219886 eV
energy without entropy = -96.87654176 energy(sigma->0) = -96.86697983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4434680E+01 (-0.4424339E+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 = 1068.59416898
-Hartree energ DENC = -2859.75073834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05469982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765341
eigenvalues EBANDS = -742.93748075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29687888 eV
energy without entropy = -101.31453229 energy(sigma->0) = -101.30276335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8599650E-01 (-0.8596029E-01)
number of electron 50.0000055 magnetization
augmentation part 2.7044944 magnetization
Broyden mixing:
rms(total) = 0.22736E+01 rms(broyden)= 0.22727E+01
rms(prec ) = 0.27774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -2859.75073834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05469982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01729876
eigenvalues EBANDS = -743.02312259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38287538 eV
energy without entropy = -101.40017414 energy(sigma->0) = -101.38864163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8699515E+01 (-0.3105074E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1351772 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -2961.95449999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90800713
PAW double counting = 3159.18689685 -3097.58506465
entropy T*S EENTRO = 0.01782894
eigenvalues EBANDS = -637.48584843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68335998 eV
energy without entropy = -92.70118891 energy(sigma->0) = -92.68930295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721690E+00 (-0.1728002E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0492087 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1136 1.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -2988.39166212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09762537
PAW double counting = 4878.80566692 -4817.33077118
entropy T*S EENTRO = 0.01556408
eigenvalues EBANDS = -612.23693419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81119095 eV
energy without entropy = -91.82675502 energy(sigma->0) = -91.81637897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761637E+00 (-0.5425309E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0676658 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16274E+00
rms(prec ) = 0.22150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1947 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3003.99661505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40470520
PAW double counting = 5649.66204722 -5588.20038326
entropy T*S EENTRO = 0.01415562
eigenvalues EBANDS = -597.54825717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43502726 eV
energy without entropy = -91.44918289 energy(sigma->0) = -91.43974580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8092481E-01 (-0.1326041E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0700924 magnetization
Broyden mixing:
rms(total) = 0.42258E-01 rms(broyden)= 0.42237E-01
rms(prec ) = 0.84904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
2.4356 1.0975 1.0975 1.6892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3019.68749308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40907909
PAW double counting = 5951.51147600 -5890.10235250
entropy T*S EENTRO = 0.01413172
eigenvalues EBANDS = -582.72826387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35410245 eV
energy without entropy = -91.36823417 energy(sigma->0) = -91.35881303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8151641E-02 (-0.4510704E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0592878 magnetization
Broyden mixing:
rms(total) = 0.30288E-01 rms(broyden)= 0.30276E-01
rms(prec ) = 0.52912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
2.4785 2.4785 0.9481 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3029.56550196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79764933
PAW double counting = 5963.54636913 -5902.15274255
entropy T*S EENTRO = 0.01448406
eigenvalues EBANDS = -573.21552901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34595081 eV
energy without entropy = -91.36043487 energy(sigma->0) = -91.35077883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4512374E-02 (-0.1286092E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0666537 magnetization
Broyden mixing:
rms(total) = 0.13795E-01 rms(broyden)= 0.13786E-01
rms(prec ) = 0.29382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
2.8143 1.9537 1.9537 0.9461 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3030.68312825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70366952
PAW double counting = 5885.54616603 -5824.10540906
entropy T*S EENTRO = 0.01440609
eigenvalues EBANDS = -572.05548770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35046319 eV
energy without entropy = -91.36486928 energy(sigma->0) = -91.35526522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3094094E-02 (-0.2888848E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0671332 magnetization
Broyden mixing:
rms(total) = 0.11209E-01 rms(broyden)= 0.11208E-01
rms(prec ) = 0.19203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
3.6177 2.5385 2.0498 1.1521 1.1521 0.9685 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3033.71282645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80292852
PAW double counting = 5901.45443683 -5840.01067393
entropy T*S EENTRO = 0.01439047
eigenvalues EBANDS = -569.13113290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35355728 eV
energy without entropy = -91.36794775 energy(sigma->0) = -91.35835410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3565384E-02 (-0.1707819E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0643136 magnetization
Broyden mixing:
rms(total) = 0.41661E-02 rms(broyden)= 0.41621E-02
rms(prec ) = 0.85298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
4.5907 2.5762 2.1722 1.5409 1.1551 1.1551 0.9641 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.37128805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82239002
PAW double counting = 5903.45086151 -5842.00933229
entropy T*S EENTRO = 0.01444393
eigenvalues EBANDS = -567.49351796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35712266 eV
energy without entropy = -91.37156659 energy(sigma->0) = -91.36193731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3361860E-02 (-0.5508217E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0643260 magnetization
Broyden mixing:
rms(total) = 0.31440E-02 rms(broyden)= 0.31423E-02
rms(prec ) = 0.51425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9372
5.5657 2.6902 2.2990 1.5946 0.9290 1.0934 1.0934 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.90239131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82360415
PAW double counting = 5907.80526844 -5846.36403162
entropy T*S EENTRO = 0.01445594
eigenvalues EBANDS = -566.96671030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36048452 eV
energy without entropy = -91.37494046 energy(sigma->0) = -91.36530317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1397022E-02 (-0.1339831E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0638634 magnetization
Broyden mixing:
rms(total) = 0.30781E-02 rms(broyden)= 0.30777E-02
rms(prec ) = 0.43627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
6.2655 2.7917 2.3106 2.0710 0.9571 0.9571 1.2159 1.2159 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3036.08037689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82775974
PAW double counting = 5908.35388935 -5846.91424608
entropy T*S EENTRO = 0.01445293
eigenvalues EBANDS = -566.79268077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36188155 eV
energy without entropy = -91.37633448 energy(sigma->0) = -91.36669919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1294532E-02 (-0.3283200E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0650109 magnetization
Broyden mixing:
rms(total) = 0.20944E-02 rms(broyden)= 0.20923E-02
rms(prec ) = 0.27924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
6.8360 3.2040 2.5269 1.9990 1.1532 1.1532 1.1497 0.9458 0.9458 1.0556
1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.92472955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81372080
PAW double counting = 5901.60342267 -5840.16083631
entropy T*S EENTRO = 0.01443268
eigenvalues EBANDS = -566.93850654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36317608 eV
energy without entropy = -91.37760876 energy(sigma->0) = -91.36798697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1923322E-03 (-0.4618067E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0649233 magnetization
Broyden mixing:
rms(total) = 0.11745E-02 rms(broyden)= 0.11742E-02
rms(prec ) = 0.15770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
7.1203 3.5286 2.6349 2.1735 1.6401 1.1567 1.1567 1.1282 1.1282 0.9190
0.9190 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.95784605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81547783
PAW double counting = 5903.64996272 -5842.20814359
entropy T*S EENTRO = 0.01444156
eigenvalues EBANDS = -566.90658106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36336841 eV
energy without entropy = -91.37780997 energy(sigma->0) = -91.36818226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2765884E-03 (-0.5585381E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0648029 magnetization
Broyden mixing:
rms(total) = 0.10243E-02 rms(broyden)= 0.10238E-02
rms(prec ) = 0.12952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.2896 4.1534 2.5427 2.5427 1.8612 1.1469 1.1469 1.0623 1.0623 0.9020
0.9020 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.92444553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81421547
PAW double counting = 5903.59950449 -5842.15752412
entropy T*S EENTRO = 0.01444614
eigenvalues EBANDS = -566.93916162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36364500 eV
energy without entropy = -91.37809114 energy(sigma->0) = -91.36846038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6620235E-04 (-0.6630108E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0647054 magnetization
Broyden mixing:
rms(total) = 0.49658E-03 rms(broyden)= 0.49651E-03
rms(prec ) = 0.65057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0593
7.6845 4.4433 2.7435 2.4150 1.9417 1.0855 1.0855 1.1542 1.1542 1.1593
1.1593 0.9504 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.91848974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81422126
PAW double counting = 5903.90773972 -5842.46598404
entropy T*S EENTRO = 0.01444431
eigenvalues EBANDS = -566.94496290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36371120 eV
energy without entropy = -91.37815552 energy(sigma->0) = -91.36852597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3508299E-04 (-0.1838675E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0646246 magnetization
Broyden mixing:
rms(total) = 0.47869E-03 rms(broyden)= 0.47801E-03
rms(prec ) = 0.61797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.7268 4.5313 2.6006 2.6006 1.8445 0.9965 0.9965 1.4491 1.1556 1.1556
1.1081 1.1081 0.8993 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.93124457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81508506
PAW double counting = 5904.15923272 -5842.71769421
entropy T*S EENTRO = 0.01444144
eigenvalues EBANDS = -566.93288691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36374628 eV
energy without entropy = -91.37818773 energy(sigma->0) = -91.36856010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1056797E-04 (-0.2664138E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0646286 magnetization
Broyden mixing:
rms(total) = 0.31034E-03 rms(broyden)= 0.31033E-03
rms(prec ) = 0.39451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0314
7.8891 4.7699 2.8078 2.5165 1.9990 1.0707 1.0707 1.6059 1.3377 1.3377
1.1627 1.1627 0.9382 0.9382 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.92809591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81483041
PAW double counting = 5904.21171586 -5842.77017593
entropy T*S EENTRO = 0.01444283
eigenvalues EBANDS = -566.93579428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36375685 eV
energy without entropy = -91.37819968 energy(sigma->0) = -91.36857113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.6003034E-05 (-0.4276247E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0646286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.59416898
-Hartree energ DENC = -3035.92811049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81487384
PAW double counting = 5904.28227446 -5842.84074829
entropy T*S EENTRO = 0.01444406
eigenvalues EBANDS = -566.93581661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36376286 eV
energy without entropy = -91.37820691 energy(sigma->0) = -91.36857754
--------------------------------------------------------------------------------------------------------
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 -79.6920 2 -79.7260 3 -79.7217 4 -79.7560 5 -93.1363
6 -93.1512 7 -93.1641 8 -93.1562 9 -39.6662 10 -39.6482
11 -39.6826 12 -39.6439 13 -39.6983 14 -39.6937 15 -40.4418
16 -39.6806 17 -39.6733 18 -40.4427
E-fermi : -5.7114 XC(G=0): -2.6032 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3272 2.00000
2 -23.8060 2.00000
3 -23.7943 2.00000
4 -23.2498 2.00000
5 -14.3181 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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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
13.681 -16.763 -0.040 -0.018 0.002 0.050 0.023 -0.002
-16.763 20.569 0.050 0.023 -0.002 -0.064 -0.030 0.003
-0.040 0.050 -10.246 0.012 -0.036 12.657 -0.016 0.049
-0.018 0.023 0.012 -10.252 0.064 -0.016 12.664 -0.086
0.002 -0.002 -0.036 0.064 -10.348 0.049 -0.086 12.792
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0.023 -0.030 -0.016 12.664 -0.086 0.021 -15.563 0.115
-0.002 0.003 0.049 -0.086 12.792 -0.065 0.115 -15.736
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.139 0.063 -0.005 0.056 0.025 -0.002
0.576 0.140 0.129 0.060 -0.006 0.026 0.012 -0.001
0.139 0.129 2.261 -0.028 0.072 0.276 -0.017 0.050
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-0.002 -0.001 0.050 -0.087 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 136.48084 1247.57306 -315.46184 -40.45324 -35.87480 -727.97405
Hartree 831.68378 1690.25994 513.97685 -35.31453 -23.49288 -470.45145
E(xc) -204.56635 -203.94333 -204.87496 0.05319 -0.07414 -0.64862
Local -1546.65794 -3494.02576 -789.46707 78.17207 56.48341 1173.23312
n-local 14.80524 13.70941 15.39431 -0.40597 0.19916 0.94713
augment 7.63470 6.97685 8.00296 0.00575 0.05092 0.78347
Kinetic 750.04650 729.07517 761.95472 -1.87322 2.80134 23.82904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0401592 -2.8416033 -2.9419673 0.1840599 0.0930119 -0.2813688
in kB -4.8708741 -4.5527524 -4.7135533 0.2948967 0.1490216 -0.4508027
external PRESSURE = -4.7123932 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.184E+03 0.574E+02 0.351E+02 -.200E+03 -.649E+02 -.773E+00 0.162E+02 0.756E+01 -.417E-04 -.633E-03 -.257E-03
-.131E+03 -.434E+02 0.154E+03 0.135E+03 0.446E+02 -.171E+03 -.437E+01 -.138E+01 0.164E+02 0.312E-04 0.870E-04 0.396E-04
0.845E+02 0.549E+02 -.185E+03 -.821E+02 -.599E+02 0.204E+03 -.238E+01 0.512E+01 -.185E+02 -.748E-04 0.457E-04 0.642E-04
0.900E+02 -.159E+03 0.201E+02 -.102E+03 0.169E+03 -.290E+02 0.125E+02 -.100E+02 0.874E+01 0.120E-03 0.505E-04 0.963E-04
0.114E+03 0.139E+03 -.189E+02 -.117E+03 -.141E+03 0.189E+02 0.265E+01 0.219E+01 -.423E-01 0.956E-03 -.177E-03 -.593E-03
-.166E+03 0.799E+02 0.422E+02 0.169E+03 -.815E+02 -.421E+02 -.318E+01 0.161E+01 -.135E+00 -.884E-03 -.797E-03 0.331E-03
0.106E+03 -.905E+02 -.133E+03 -.107E+03 0.923E+02 0.135E+03 0.151E+01 -.200E+01 -.200E+01 0.561E-04 0.158E-03 0.555E-04
-.765E+02 -.154E+03 0.609E+02 0.782E+02 0.157E+03 -.616E+02 -.177E+01 -.290E+01 0.754E+00 -.158E-03 0.223E-03 0.111E-03
0.927E+01 0.405E+02 -.317E+02 -.925E+01 -.430E+02 0.337E+02 -.239E-01 0.252E+01 -.199E+01 0.160E-04 -.350E-04 -.809E-05
0.450E+02 0.155E+02 0.269E+02 -.475E+02 -.156E+02 -.289E+02 0.241E+01 0.116E+00 0.203E+01 0.368E-04 -.111E-04 -.194E-05
-.287E+02 0.252E+02 0.403E+02 0.298E+02 -.266E+02 -.429E+02 -.112E+01 0.142E+01 0.266E+01 -.218E-04 -.445E-04 -.277E-04
-.452E+02 0.969E+01 -.280E+02 0.473E+02 -.972E+01 0.303E+02 -.211E+01 0.535E-01 -.233E+01 -.148E-04 -.101E-04 0.332E-04
0.505E+02 -.168E+02 -.937E+01 -.536E+02 0.175E+02 0.914E+01 0.311E+01 -.665E+00 0.253E+00 -.166E-04 0.278E-05 0.540E-04
-.683E+01 -.232E+02 -.489E+02 0.809E+01 0.244E+02 0.516E+02 -.126E+01 -.113E+01 -.270E+01 0.789E-05 0.310E-04 0.433E-04
-.273E+00 -.131E+02 0.170E+02 0.286E+01 0.172E+02 -.190E+02 -.252E+01 -.398E+01 0.196E+01 0.455E-04 -.529E-05 0.262E-04
0.257E+01 -.315E+02 0.434E+02 -.333E+01 0.331E+02 -.461E+02 0.781E+00 -.162E+01 0.268E+01 0.985E-05 0.484E-04 -.351E-04
-.388E+02 -.332E+02 -.181E+02 0.410E+02 0.347E+02 0.198E+02 -.219E+01 -.151E+01 -.171E+01 -.228E-04 0.222E-04 0.151E-04
0.225E+02 0.885E+01 -.785E+00 -.251E+02 -.130E+02 0.278E+01 0.252E+01 0.401E+01 -.193E+01 0.627E-04 0.249E-04 0.207E-04
-----------------------------------------------------------------------------------------------
-.376E+01 -.803E+01 -.117E+02 -.711E-14 -.119E-12 0.244E-13 0.374E+01 0.802E+01 0.117E+02 0.107E-03 -.102E-02 -.333E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72716 2.13051 4.94712 -0.102821 -0.042479 0.038686
5.70610 4.50331 4.08552 0.066603 -0.170257 -0.011222
3.22816 3.50706 6.73393 -0.028983 0.162844 0.049978
3.74352 5.80894 5.41220 0.128204 0.083898 -0.134599
3.33210 2.14758 5.81953 0.051346 -0.073078 -0.062980
6.06741 2.94244 4.46537 0.023218 0.088745 -0.040702
3.00695 5.14088 6.71273 -0.066980 -0.165929 0.119575
5.12201 5.96942 4.52446 -0.085605 0.059541 0.028627
3.34163 0.98182 6.74022 -0.001559 0.023871 -0.004611
2.19045 2.09659 4.86303 0.004393 -0.009035 0.011369
6.58714 2.28463 3.23926 -0.013524 0.014568 0.013512
7.06739 2.92249 5.57151 -0.000147 0.024479 -0.014539
1.55662 5.45006 6.59735 0.006615 -0.008445 0.016455
3.59837 5.67145 7.97125 -0.009629 0.009481 -0.018550
3.13792 9.17900 4.35865 0.074419 0.125066 -0.075191
4.76717 6.71590 3.29136 0.025352 -0.016652 0.007382
6.15082 6.67859 5.33468 0.003854 0.012526 0.018106
2.76994 8.59450 4.64241 -0.074756 -0.119144 0.058703
-----------------------------------------------------------------------------------
total drift: -0.019453 -0.012789 0.010477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3637628551 eV
energy without entropy= -91.3782069107 energy(sigma->0) = -91.36857754
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.235 2.977 0.005 4.216
3 1.236 2.972 0.005 4.214
4 1.236 2.976 0.005 4.217
5 0.672 0.955 0.306 1.934
6 0.671 0.954 0.307 1.932
7 0.673 0.957 0.307 1.936
8 0.672 0.956 0.307 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.182
User time (sec): 156.402
System time (sec): 0.780
Elapsed time (sec): 157.370
Maximum memory used (kb): 889288.
Average memory used (kb): N/A
Minor page faults: 146696
Major page faults: 0
Voluntary context switches: 3560