iterations/neb0_image08_iter215_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:31:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.226 0.493- 6 1.64 5 1.64
2 0.592 0.457 0.416- 8 1.64 6 1.65
3 0.314 0.349 0.677- 5 1.65 7 1.65
4 0.375 0.569 0.536- 7 1.64 8 1.65
5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.661- 5 1.49
10 0.219 0.218 0.478- 5 1.49
11 0.663 0.231 0.328- 6 1.49
12 0.709 0.287 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.312 0.904 0.472- 18 0.74
16 0.471 0.656 0.319- 8 1.49
17 0.602 0.686 0.528- 8 1.49
18 0.271 0.844 0.460- 15 0.74
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)
0.471726190 0.225881230 0.493015920
0.591690550 0.457154690 0.415687650
0.313555070 0.348669080 0.677237910
0.375262470 0.569492140 0.535849090
0.330290510 0.219180020 0.576586260
0.613008660 0.297807870 0.450777880
0.300306560 0.512861250 0.670493200
0.512383960 0.597027820 0.448887060
0.331410640 0.096723580 0.660671860
0.218668650 0.218193510 0.477730130
0.663488520 0.230799450 0.327998210
0.709355660 0.287494790 0.564148270
0.157187120 0.552186890 0.660195500
0.365112840 0.568455170 0.792531350
0.312192550 0.904323290 0.472182730
0.471329350 0.656237870 0.318959030
0.601937600 0.686376520 0.528393720
0.271179340 0.843652710 0.459711970
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)
0.47172619 0.22588123 0.49301592
0.59169055 0.45715469 0.41568765
0.31355507 0.34866908 0.67723791
0.37526247 0.56949214 0.53584909
0.33029051 0.21918002 0.57658626
0.61300866 0.29780787 0.45077788
0.30030656 0.51286125 0.67049320
0.51238396 0.59702782 0.44888706
0.33141064 0.09672358 0.66067186
0.21866865 0.21819351 0.47773013
0.66348852 0.23079945 0.32799821
0.70935566 0.28749479 0.56414827
0.15718712 0.55218689 0.66019550
0.36511284 0.56845517 0.79253135
0.31219255 0.90432329 0.47218273
0.47132935 0.65623787 0.31895903
0.60193760 0.68637652 0.52839372
0.27117934 0.84365271 0.45971197
position of ions in cartesian coordinates (Angst):
4.71726190 2.25881230 4.93015920
5.91690550 4.57154690 4.15687650
3.13555070 3.48669080 6.77237910
3.75262470 5.69492140 5.35849090
3.30290510 2.19180020 5.76586260
6.13008660 2.97807870 4.50777880
3.00306560 5.12861250 6.70493200
5.12383960 5.97027820 4.48887060
3.31410640 0.96723580 6.60671860
2.18668650 2.18193510 4.77730130
6.63488520 2.30799450 3.27998210
7.09355660 2.87494790 5.64148270
1.57187120 5.52186890 6.60195500
3.65112840 5.68455170 7.92531350
3.12192550 9.04323290 4.72182730
4.71329350 6.56237870 3.18959030
6.01937600 6.86376520 5.28393720
2.71179340 8.43652710 4.59711970
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4057 (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) : 0.3735149E+03 (-0.1427950E+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 = 1066.86460634
-Hartree energ DENC = -2858.65269467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03320409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00766138
eigenvalues EBANDS = -267.46266612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.51492901 eV
energy without entropy = 373.50726763 energy(sigma->0) = 373.51237522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3700015E+03 (-0.3575592E+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 = 1066.86460634
-Hartree energ DENC = -2858.65269467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03320409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00248387
eigenvalues EBANDS = -637.45903060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51338702 eV
energy without entropy = 3.51090315 energy(sigma->0) = 3.51255906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002593E+03 (-0.9994865E+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 = 1066.86460634
-Hartree energ DENC = -2858.65269467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03320409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01474675
eigenvalues EBANDS = -737.73058524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74590474 eV
energy without entropy = -96.76065149 energy(sigma->0) = -96.75082032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4506819E+01 (-0.4493648E+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 = 1066.86460634
-Hartree energ DENC = -2858.65269467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03320409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740085
eigenvalues EBANDS = -742.24005802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25272342 eV
energy without entropy = -101.27012427 energy(sigma->0) = -101.25852370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8764122E-01 (-0.8758751E-01)
number of electron 49.9999920 magnetization
augmentation part 2.7031181 magnetization
Broyden mixing:
rms(total) = 0.22680E+01 rms(broyden)= 0.22671E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -2858.65269467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03320409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01706783
eigenvalues EBANDS = -742.32736622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34036464 eV
energy without entropy = -101.35743247 energy(sigma->0) = -101.34605392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8685611E+01 (-0.3106294E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1334008 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.13191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -2960.67358993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87987103
PAW double counting = 3150.70357773 -3089.09522256
entropy T*S EENTRO = 0.01936013
eigenvalues EBANDS = -636.98850766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65475371 eV
energy without entropy = -92.67411384 energy(sigma->0) = -92.66120709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8643894E+00 (-0.1734791E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0479629 magnetization
Broyden mixing:
rms(total) = 0.47881E+00 rms(broyden)= 0.47875E+00
rms(prec ) = 0.58237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1151 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -2986.98127987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05836620
PAW double counting = 4853.45790277 -4791.97275000
entropy T*S EENTRO = 0.01657682
eigenvalues EBANDS = -611.86893776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79036430 eV
energy without entropy = -91.80694112 energy(sigma->0) = -91.79588991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3754143E+00 (-0.5383032E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0662672 magnetization
Broyden mixing:
rms(total) = 0.16204E+00 rms(broyden)= 0.16203E+00
rms(prec ) = 0.22052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1966 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3002.55162402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36451179
PAW double counting = 5617.60204967 -5556.12937480
entropy T*S EENTRO = 0.01458729
eigenvalues EBANDS = -597.21485742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41494995 eV
energy without entropy = -91.42953724 energy(sigma->0) = -91.41981238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8028643E-01 (-0.1332626E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0688081 magnetization
Broyden mixing:
rms(total) = 0.41970E-01 rms(broyden)= 0.41949E-01
rms(prec ) = 0.84121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
2.4508 1.0983 1.0983 1.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3018.18022495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36636452
PAW double counting = 5916.25283505 -5854.83219881
entropy T*S EENTRO = 0.01443607
eigenvalues EBANDS = -582.45563294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33466352 eV
energy without entropy = -91.34909959 energy(sigma->0) = -91.33947554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7771038E-02 (-0.4606240E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0579435 magnetization
Broyden mixing:
rms(total) = 0.30403E-01 rms(broyden)= 0.30391E-01
rms(prec ) = 0.52377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
2.5137 2.5137 0.9595 1.1742 1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3028.18791133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76086753
PAW double counting = 5927.43161170 -5866.02658679
entropy T*S EENTRO = 0.01483346
eigenvalues EBANDS = -572.81946460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32689248 eV
energy without entropy = -91.34172594 energy(sigma->0) = -91.33183697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5001144E-02 (-0.1510823E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0660325 magnetization
Broyden mixing:
rms(total) = 0.15702E-01 rms(broyden)= 0.15693E-01
rms(prec ) = 0.29943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
2.8343 1.9845 1.9845 0.9473 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3029.10873481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65065207
PAW double counting = 5842.89845474 -5781.44374999
entropy T*S EENTRO = 0.01478846
eigenvalues EBANDS = -571.84306163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33189363 eV
energy without entropy = -91.34668208 energy(sigma->0) = -91.33682311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2746831E-02 (-0.2921182E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0660017 magnetization
Broyden mixing:
rms(total) = 0.11216E-01 rms(broyden)= 0.11215E-01
rms(prec ) = 0.19106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8026
3.6814 2.4917 2.1482 1.1663 1.1663 0.9415 1.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3032.07497599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75819950
PAW double counting = 5866.52881759 -5805.07401746
entropy T*S EENTRO = 0.01478201
eigenvalues EBANDS = -568.98720363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33464046 eV
energy without entropy = -91.34942246 energy(sigma->0) = -91.33956779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3593057E-02 (-0.2438454E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0623006 magnetization
Broyden mixing:
rms(total) = 0.51388E-02 rms(broyden)= 0.51328E-02
rms(prec ) = 0.91595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8400
4.1919 2.4770 2.2418 1.4711 0.9593 1.0599 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3033.90524780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78711238
PAW double counting = 5871.18342450 -5809.73226052
entropy T*S EENTRO = 0.01485382
eigenvalues EBANDS = -567.18587342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33823351 eV
energy without entropy = -91.35308733 energy(sigma->0) = -91.34318479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3287373E-02 (-0.9207267E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0640608 magnetization
Broyden mixing:
rms(total) = 0.32776E-02 rms(broyden)= 0.32750E-02
rms(prec ) = 0.54073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
5.5803 2.6909 2.3440 1.6896 1.0874 1.0874 0.9218 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.09200135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77048285
PAW double counting = 5869.23554835 -5807.78086925
entropy T*S EENTRO = 0.01488095
eigenvalues EBANDS = -566.98931998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34152089 eV
energy without entropy = -91.35640184 energy(sigma->0) = -91.34648121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1145578E-02 (-0.2125179E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0632161 magnetization
Broyden mixing:
rms(total) = 0.24426E-02 rms(broyden)= 0.24418E-02
rms(prec ) = 0.38035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
5.8555 2.7281 2.1197 1.9846 1.1385 1.1385 0.9445 0.9445 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.38719623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78062747
PAW double counting = 5873.32624601 -5811.87496527
entropy T*S EENTRO = 0.01488414
eigenvalues EBANDS = -566.70202012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34266647 eV
energy without entropy = -91.35755060 energy(sigma->0) = -91.34762784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9412608E-03 (-0.1643697E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0635324 magnetization
Broyden mixing:
rms(total) = 0.11145E-02 rms(broyden)= 0.11126E-02
rms(prec ) = 0.20931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
6.7738 3.1698 2.5388 2.0152 1.1688 1.1688 1.2126 0.9371 0.9371 1.0230
1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.29256568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77163715
PAW double counting = 5868.98263312 -5807.52944619
entropy T*S EENTRO = 0.01485657
eigenvalues EBANDS = -566.79048023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34360773 eV
energy without entropy = -91.35846429 energy(sigma->0) = -91.34855991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.6230811E-03 (-0.5721908E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0635282 magnetization
Broyden mixing:
rms(total) = 0.13246E-02 rms(broyden)= 0.13245E-02
rms(prec ) = 0.17597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
7.0345 3.4302 2.5739 2.0358 1.7361 1.1488 1.1488 0.9952 0.9952 0.9376
0.9376 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.31323499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77191814
PAW double counting = 5869.60562973 -5808.15278459
entropy T*S EENTRO = 0.01485746
eigenvalues EBANDS = -566.77037410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34423081 eV
energy without entropy = -91.35908827 energy(sigma->0) = -91.34918329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1936162E-03 (-0.2224571E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0635144 magnetization
Broyden mixing:
rms(total) = 0.62296E-03 rms(broyden)= 0.62262E-03
rms(prec ) = 0.83779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1072
7.4427 4.3185 2.6219 2.6219 1.8088 1.0693 1.0693 1.1649 1.1649 1.2561
0.9667 0.9442 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.28871031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77090855
PAW double counting = 5868.75464603 -5807.30163062
entropy T*S EENTRO = 0.01486773
eigenvalues EBANDS = -566.79426334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34442442 eV
energy without entropy = -91.35929215 energy(sigma->0) = -91.34938033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1344135E-03 (-0.2472894E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0634128 magnetization
Broyden mixing:
rms(total) = 0.50657E-03 rms(broyden)= 0.50613E-03
rms(prec ) = 0.64168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0704
7.6881 4.4871 2.6613 2.4629 1.7819 1.6512 1.0807 1.0807 1.1610 1.1610
0.9779 0.9779 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.26849638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77017855
PAW double counting = 5868.57163611 -5807.11873280
entropy T*S EENTRO = 0.01487292
eigenvalues EBANDS = -566.81377477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34455884 eV
energy without entropy = -91.35943176 energy(sigma->0) = -91.34951648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1536985E-04 (-0.2013497E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0633975 magnetization
Broyden mixing:
rms(total) = 0.27928E-03 rms(broyden)= 0.27925E-03
rms(prec ) = 0.36197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0655
7.7723 4.6750 2.6286 2.6286 1.9697 1.1335 1.1335 1.3912 1.3912 1.1794
1.1794 1.1120 0.9204 0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.28033204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77091297
PAW double counting = 5869.09811202 -5807.64530655
entropy T*S EENTRO = 0.01486832
eigenvalues EBANDS = -566.80258647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34457421 eV
energy without entropy = -91.35944253 energy(sigma->0) = -91.34953031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1645574E-04 (-0.6247876E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0633567 magnetization
Broyden mixing:
rms(total) = 0.28535E-03 rms(broyden)= 0.28497E-03
rms(prec ) = 0.36173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0620
7.9243 4.8598 2.9245 2.5553 1.8202 1.6441 1.6441 1.1595 1.1595 1.1819
1.1819 1.2474 0.9186 0.9186 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.28531215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77122939
PAW double counting = 5869.05887273 -5807.60615833
entropy T*S EENTRO = 0.01486388
eigenvalues EBANDS = -566.79784372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34459066 eV
energy without entropy = -91.35945454 energy(sigma->0) = -91.34954529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2294724E-05 (-0.1002899E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0633567 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.86460634
-Hartree energ DENC = -3034.28283993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77104269
PAW double counting = 5868.93331861 -5807.48057875
entropy T*S EENTRO = 0.01486705
eigenvalues EBANDS = -566.80016016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34459296 eV
energy without entropy = -91.35946000 energy(sigma->0) = -91.34954864
--------------------------------------------------------------------------------------------------------
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 -79.7246 2 -79.7015 3 -79.7073 4 -79.7424 5 -93.1677
6 -93.1570 7 -93.1731 8 -93.1667 9 -39.7106 10 -39.6573
11 -39.6686 12 -39.6339 13 -39.7038 14 -39.7099 15 -40.5033
16 -39.6710 17 -39.6689 18 -40.5023
E-fermi : -5.7031 XC(G=0): -2.6045 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.7929 2.00000
3 -23.7782 2.00000
4 -23.2425 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.772 20.580 0.040 0.025 0.001 -0.051 -0.032 -0.001
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0.001 -0.001 0.050 -0.081 12.812 -0.068 0.109 -15.762
total augmentation occupancy for first ion, spin component: 1
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0.001 0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 246.04772 1171.23973 -350.42490 -23.70501 -44.11745 -721.80061
Hartree 916.21052 1633.27464 484.79192 -25.77222 -33.49710 -469.21317
E(xc) -204.42126 -203.94151 -204.83371 0.10432 -0.00715 -0.60840
Local -1737.79868 -3362.64753 -726.18020 53.36980 77.32838 1167.72649
n-local 14.28149 13.87529 15.35294 -0.75619 0.21052 0.91267
augment 7.57730 7.03357 8.01214 -0.00907 -0.00123 0.76722
Kinetic 747.19850 730.79273 762.29676 -3.19629 -0.07023 22.15601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3713434 -2.8400271 -3.4519995 0.0353453 -0.1542550 -0.0597735
in kB -5.4014900 -4.5502271 -5.5307153 0.0566294 -0.2471439 -0.0957677
external PRESSURE = -5.1608108 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.176E+03 0.633E+02 0.291E+02 -.189E+03 -.715E+02 0.151E+00 0.130E+02 0.823E+01 0.633E-04 -.400E-04 0.723E-04
-.161E+03 -.523E+02 0.133E+03 0.173E+03 0.558E+02 -.146E+03 -.113E+02 -.354E+01 0.137E+02 0.252E-03 0.207E-03 -.412E-03
0.953E+02 0.624E+02 -.192E+03 -.957E+02 -.692E+02 0.213E+03 0.430E+00 0.679E+01 -.207E+02 -.186E-03 -.110E-04 0.370E-03
0.915E+02 -.147E+03 0.298E+02 -.104E+03 0.153E+03 -.395E+02 0.123E+02 -.598E+01 0.969E+01 -.175E-03 0.207E-03 -.574E-04
0.112E+03 0.141E+03 -.875E+01 -.114E+03 -.143E+03 0.847E+01 0.267E+01 0.243E+01 0.250E+00 -.444E-03 0.544E-04 0.424E-03
-.162E+03 0.890E+02 0.369E+02 0.165E+03 -.906E+02 -.369E+02 -.319E+01 0.161E+01 -.632E-01 0.345E-03 0.812E-03 -.283E-03
0.101E+03 -.977E+02 -.133E+03 -.102E+03 0.997E+02 0.135E+03 0.139E+01 -.196E+01 -.204E+01 0.179E-03 0.342E-04 -.164E-03
-.640E+02 -.158E+03 0.667E+02 0.651E+02 0.161E+03 -.677E+02 -.110E+01 -.298E+01 0.107E+01 -.214E-04 -.507E-03 0.491E-05
0.919E+01 0.418E+02 -.287E+02 -.917E+01 -.445E+02 0.306E+02 -.260E-01 0.264E+01 -.182E+01 -.296E-04 -.511E-04 0.508E-04
0.440E+02 0.152E+02 0.291E+02 -.463E+02 -.152E+02 -.311E+02 0.236E+01 0.271E-01 0.210E+01 -.449E-04 -.285E-06 0.136E-04
-.280E+02 0.262E+02 0.400E+02 0.291E+02 -.277E+02 -.426E+02 -.108E+01 0.144E+01 0.265E+01 0.250E-04 0.121E-04 -.626E-04
-.434E+02 0.124E+02 -.294E+02 0.455E+02 -.127E+02 0.318E+02 -.204E+01 0.213E+00 -.239E+01 0.388E-04 0.427E-04 0.282E-04
0.494E+02 -.193E+02 -.985E+01 -.525E+02 0.201E+02 0.965E+01 0.307E+01 -.850E+00 0.229E+00 0.165E-05 0.118E-05 0.327E-04
-.860E+01 -.242E+02 -.483E+02 0.995E+01 0.254E+02 0.508E+02 -.138E+01 -.118E+01 -.260E+01 0.135E-04 0.233E-04 0.343E-04
-.181E+01 -.159E+02 0.295E+01 0.481E+01 0.204E+02 -.205E+01 -.284E+01 -.420E+01 -.863E+00 0.309E-04 -.172E-04 0.240E-04
0.539E+01 -.288E+02 0.459E+02 -.626E+01 0.301E+02 -.487E+02 0.893E+00 -.126E+01 0.281E+01 0.155E-04 -.335E-06 -.339E-04
-.342E+02 -.373E+02 -.169E+02 0.361E+02 0.391E+02 0.185E+02 -.188E+01 -.188E+01 -.167E+01 -.241E-04 -.230E-05 0.319E-05
0.240E+02 0.736E+01 0.106E+02 -.270E+02 -.118E+02 -.115E+02 0.286E+01 0.422E+01 0.868E+00 0.508E-04 -.478E-06 0.265E-04
-----------------------------------------------------------------------------------------------
-.124E+01 -.848E+01 -.947E+01 0.853E-13 0.355E-14 0.711E-14 0.124E+01 0.849E+01 0.948E+01 0.906E-04 0.763E-03 0.703E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71726 2.25881 4.93016 -0.058299 0.002084 0.036931
5.91691 4.57155 4.15688 -0.042462 -0.079503 0.071633
3.13555 3.48669 6.77238 0.003329 0.019800 -0.023471
3.75262 5.69492 5.35849 0.086102 0.029389 -0.083089
3.30291 2.19180 5.76586 0.048904 0.032018 -0.030161
6.13009 2.97808 4.50778 0.029521 0.051595 -0.025946
3.00307 5.12861 6.70493 0.014177 -0.014728 -0.006543
5.12384 5.97028 4.48887 -0.058370 0.020107 0.047150
3.31411 0.96724 6.60672 -0.006444 0.024105 0.009634
2.18669 2.18194 4.77730 0.025732 -0.014637 0.019501
6.63489 2.30799 3.27998 -0.012738 0.011714 0.044330
7.09356 2.87495 5.64148 -0.017909 -0.028659 -0.018447
1.57187 5.52187 6.60196 0.012783 -0.034625 0.023546
3.65113 5.68455 7.92531 -0.020005 -0.027095 -0.015387
3.12193 9.04323 4.72183 0.156203 0.237605 0.042887
4.71329 6.56238 3.18959 0.024049 0.050214 0.041917
6.01938 6.86377 5.28394 -0.023223 -0.043650 -0.079266
2.71179 8.43653 4.59712 -0.161349 -0.235735 -0.055219
-----------------------------------------------------------------------------------
total drift: 0.002541 0.011229 0.011135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3445929571 eV
energy without entropy= -91.3594600037 energy(sigma->0) = -91.34954864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.979 0.004 4.217
2 1.235 2.975 0.005 4.215
3 1.238 2.966 0.005 4.210
4 1.235 2.976 0.005 4.216
5 0.672 0.953 0.304 1.928
6 0.671 0.953 0.307 1.930
7 0.673 0.955 0.304 1.932
8 0.672 0.952 0.305 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.803
User time (sec): 157.987
System time (sec): 0.816
Elapsed time (sec): 159.299
Maximum memory used (kb): 888740.
Average memory used (kb): N/A
Minor page faults: 171604
Major page faults: 0
Voluntary context switches: 4873