./iterations/neb0_image07_iter196_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 05:38:15
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 0.235 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.421- 6 1.64 8 1.64
3 0.306 0.349 0.679- 7 1.64 5 1.65
4 0.353 0.546 0.505- 8 1.65 7 1.65
5 0.333 0.219 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.302 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.495 0.591 0.436- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.345 0.099 0.666- 5 1.48
10 0.222 0.210 0.482- 5 1.49
11 0.663 0.235 0.327- 6 1.49
12 0.713 0.287 0.562- 6 1.49
13 0.147 0.550 0.653- 7 1.49
14 0.368 0.582 0.760- 7 1.49
15 0.345 0.910 0.499- 18 0.76
16 0.468 0.641 0.299- 8 1.49
17 0.559 0.692 0.525- 8 1.49
18 0.316 0.852 0.537- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472826430 0.234573970 0.495385940
0.598385570 0.463110920 0.421426200
0.306261330 0.348828440 0.678884650
0.352626120 0.545805260 0.504579870
0.333242150 0.219099130 0.579950470
0.615495890 0.302247670 0.451081970
0.290947560 0.510470780 0.653578770
0.495456770 0.590597730 0.435944770
0.344876060 0.099058080 0.665970570
0.221575740 0.210010090 0.481815710
0.662550770 0.235217480 0.327029810
0.712862860 0.287416950 0.562488600
0.147351800 0.549512160 0.653229670
0.368373810 0.581549510 0.759735890
0.344926830 0.910250940 0.499032270
0.467608260 0.640899400 0.298912150
0.558706050 0.692184600 0.524694360
0.316011960 0.851684710 0.537316150
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)
0.47282643 0.23457397 0.49538594
0.59838557 0.46311092 0.42142620
0.30626133 0.34882844 0.67888465
0.35262612 0.54580526 0.50457987
0.33324215 0.21909913 0.57995047
0.61549589 0.30224767 0.45108197
0.29094756 0.51047078 0.65357877
0.49545677 0.59059773 0.43594477
0.34487606 0.09905808 0.66597057
0.22157574 0.21001009 0.48181571
0.66255077 0.23521748 0.32702981
0.71286286 0.28741695 0.56248860
0.14735180 0.54951216 0.65322967
0.36837381 0.58154951 0.75973589
0.34492683 0.91025094 0.49903227
0.46760826 0.64089940 0.29891215
0.55870605 0.69218460 0.52469436
0.31601196 0.85168471 0.53731615
position of ions in cartesian coordinates (Angst):
4.72826430 2.34573970 4.95385940
5.98385570 4.63110920 4.21426200
3.06261330 3.48828440 6.78884650
3.52626120 5.45805260 5.04579870
3.33242150 2.19099130 5.79950470
6.15495890 3.02247670 4.51081970
2.90947560 5.10470780 6.53578770
4.95456770 5.90597730 4.35944770
3.44876060 0.99058080 6.65970570
2.21575740 2.10010090 4.81815710
6.62550770 2.35217480 3.27029810
7.12862860 2.87416950 5.62488600
1.47351800 5.49512160 6.53229670
3.68373810 5.81549510 7.59735890
3.44926830 9.10250940 4.99032270
4.67608260 6.40899400 2.98912150
5.58706050 6.92184600 5.24694360
3.16011960 8.51684710 5.37316150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3712145E+03 (-0.1432222E+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 = 1104.27660743
-Hartree energ DENC = -2895.83770550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15791098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00141203
eigenvalues EBANDS = -270.10575244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.21446643 eV
energy without entropy = 371.21587846 energy(sigma->0) = 371.21493711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3677619E+03 (-0.3553392E+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 = 1104.27660743
-Hartree energ DENC = -2895.83770550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15791098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00927680
eigenvalues EBANDS = -637.87836421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45254349 eV
energy without entropy = 3.44326669 energy(sigma->0) = 3.44945122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9979282E+02 (-0.9947670E+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 = 1104.27660743
-Hartree energ DENC = -2895.83770550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15791098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01514946
eigenvalues EBANDS = -737.67706009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.34027972 eV
energy without entropy = -96.35542918 energy(sigma->0) = -96.34532954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4727963E+01 (-0.4715609E+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 = 1104.27660743
-Hartree energ DENC = -2895.83770550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15791098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968260
eigenvalues EBANDS = -742.40955660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06824309 eV
energy without entropy = -101.08792569 energy(sigma->0) = -101.07480396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9719021E-01 (-0.9713250E-01)
number of electron 49.9999955 magnetization
augmentation part 2.6913764 magnetization
Broyden mixing:
rms(total) = 0.22628E+01 rms(broyden)= 0.22619E+01
rms(prec ) = 0.27641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -2895.83770550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15791098
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01936966
eigenvalues EBANDS = -742.50643387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16543330 eV
energy without entropy = -101.18480297 energy(sigma->0) = -101.17188986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8596283E+01 (-0.3060325E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1246886 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -2997.19904632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95525968
PAW double counting = 3151.19503579 -3089.57140621
entropy T*S EENTRO = 0.02022663
eigenvalues EBANDS = -637.88097827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56915006 eV
energy without entropy = -92.58937669 energy(sigma->0) = -92.57589227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8446222E+00 (-0.1732374E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0381660 magnetization
Broyden mixing:
rms(total) = 0.47938E+00 rms(broyden)= 0.47931E+00
rms(prec ) = 0.58265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1170 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3023.68034249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11946474
PAW double counting = 4859.52175851 -4798.02123199
entropy T*S EENTRO = 0.01812219
eigenvalues EBANDS = -612.59405740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72452782 eV
energy without entropy = -91.74265001 energy(sigma->0) = -91.73056855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3704004E+00 (-0.5335120E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0580685 magnetization
Broyden mixing:
rms(total) = 0.16239E+00 rms(broyden)= 0.16238E+00
rms(prec ) = 0.22129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1943 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3039.14197377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40030190
PAW double counting = 5625.89446945 -5564.40217330
entropy T*S EENTRO = 0.01571013
eigenvalues EBANDS = -598.03222046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35412743 eV
energy without entropy = -91.36983756 energy(sigma->0) = -91.35936414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8110628E-01 (-0.1298404E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0600143 magnetization
Broyden mixing:
rms(total) = 0.41902E-01 rms(broyden)= 0.41881E-01
rms(prec ) = 0.84688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5646
2.4277 1.0981 1.0981 1.6346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3054.86135060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39571963
PAW double counting = 5924.91306930 -5863.47531056
entropy T*S EENTRO = 0.01504536
eigenvalues EBANDS = -583.17195292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27302116 eV
energy without entropy = -91.28806652 energy(sigma->0) = -91.27803628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8613064E-02 (-0.4107739E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0499018 magnetization
Broyden mixing:
rms(total) = 0.29264E-01 rms(broyden)= 0.29253E-01
rms(prec ) = 0.52720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.4971 2.4971 0.9578 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3064.41951044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77065844
PAW double counting = 5940.41743494 -5878.99341367
entropy T*S EENTRO = 0.01541295
eigenvalues EBANDS = -573.96674894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26440809 eV
energy without entropy = -91.27982104 energy(sigma->0) = -91.26954574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4353187E-02 (-0.1203263E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0567041 magnetization
Broyden mixing:
rms(total) = 0.14523E-01 rms(broyden)= 0.14515E-01
rms(prec ) = 0.29827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
2.7334 2.0286 1.6234 0.9639 1.1701 1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3066.07630679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69317182
PAW double counting = 5859.04152633 -5797.57206845
entropy T*S EENTRO = 0.01567443
eigenvalues EBANDS = -572.28251724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26876128 eV
energy without entropy = -91.28443571 energy(sigma->0) = -91.27398609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2647655E-02 (-0.2381659E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0557919 magnetization
Broyden mixing:
rms(total) = 0.89686E-02 rms(broyden)= 0.89679E-02
rms(prec ) = 0.18815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
3.6358 2.5459 2.0653 1.1536 1.1536 0.9549 1.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3068.82146202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79437746
PAW double counting = 5882.37328364 -5820.90506841
entropy T*S EENTRO = 0.01550115
eigenvalues EBANDS = -569.63979938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27140893 eV
energy without entropy = -91.28691008 energy(sigma->0) = -91.27657598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4057358E-02 (-0.1764999E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0548974 magnetization
Broyden mixing:
rms(total) = 0.55119E-02 rms(broyden)= 0.55094E-02
rms(prec ) = 0.98755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
3.6775 2.3050 2.3050 0.9382 1.1284 1.1284 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3070.67220391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80697387
PAW double counting = 5876.27273567 -5814.79897772
entropy T*S EENTRO = 0.01545323
eigenvalues EBANDS = -567.81120606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27546629 eV
energy without entropy = -91.29091952 energy(sigma->0) = -91.28061737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2329559E-02 (-0.5539746E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0555457 magnetization
Broyden mixing:
rms(total) = 0.36260E-02 rms(broyden)= 0.36242E-02
rms(prec ) = 0.66947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
4.9495 2.4506 2.4506 0.9179 1.0185 1.2037 1.2037 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3070.96934396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80627882
PAW double counting = 5878.19481794 -5816.72170475
entropy T*S EENTRO = 0.01571895
eigenvalues EBANDS = -567.51532147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27779585 eV
energy without entropy = -91.29351480 energy(sigma->0) = -91.28303550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2157028E-02 (-0.4004783E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0544440 magnetization
Broyden mixing:
rms(total) = 0.31096E-02 rms(broyden)= 0.31079E-02
rms(prec ) = 0.47633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8763
5.8213 2.7490 2.1553 1.9533 1.1245 1.1245 0.9310 0.9310 0.9866 0.9866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.42893046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81590237
PAW double counting = 5884.45835083 -5822.98924564
entropy T*S EENTRO = 0.01574557
eigenvalues EBANDS = -567.06353417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27995288 eV
energy without entropy = -91.29569845 energy(sigma->0) = -91.28520140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1110125E-02 (-0.1171276E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0544899 magnetization
Broyden mixing:
rms(total) = 0.15415E-02 rms(broyden)= 0.15410E-02
rms(prec ) = 0.25973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0166
6.8683 3.1821 2.5352 2.0008 1.1968 0.9638 0.9638 1.1693 1.1693 1.0665
1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.40514991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80763147
PAW double counting = 5881.64835554 -5820.17847135
entropy T*S EENTRO = 0.01568583
eigenvalues EBANDS = -567.08087320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28106300 eV
energy without entropy = -91.29674883 energy(sigma->0) = -91.28629161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8806055E-03 (-0.1628007E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0549742 magnetization
Broyden mixing:
rms(total) = 0.15958E-02 rms(broyden)= 0.15946E-02
rms(prec ) = 0.21114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.0944 3.4776 2.5837 2.0868 1.6487 1.0539 1.0539 1.1492 1.1492 0.9526
0.9526 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.34868906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80336515
PAW double counting = 5880.65068285 -5819.17925655
entropy T*S EENTRO = 0.01562341
eigenvalues EBANDS = -567.13542803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28194361 eV
energy without entropy = -91.29756701 energy(sigma->0) = -91.28715141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2191154E-03 (-0.3816854E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0547510 magnetization
Broyden mixing:
rms(total) = 0.67948E-03 rms(broyden)= 0.67902E-03
rms(prec ) = 0.87437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.1397 3.5792 2.4271 2.4271 1.6378 1.0997 1.0997 1.1311 1.1311 0.9261
1.0161 1.0161 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.35105653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80358997
PAW double counting = 5880.23378067 -5818.76257227
entropy T*S EENTRO = 0.01569130
eigenvalues EBANDS = -567.13335448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28216272 eV
energy without entropy = -91.29785402 energy(sigma->0) = -91.28739316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6170620E-04 (-0.2085685E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0547380 magnetization
Broyden mixing:
rms(total) = 0.62728E-03 rms(broyden)= 0.62685E-03
rms(prec ) = 0.82599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.4459 3.9462 2.5486 2.3300 1.7011 1.1295 1.1295 0.9305 0.9856 0.9856
1.0522 1.0522 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.33498029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80262436
PAW double counting = 5879.75849227 -5818.28709978
entropy T*S EENTRO = 0.01571000
eigenvalues EBANDS = -567.14872962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28222443 eV
energy without entropy = -91.29793443 energy(sigma->0) = -91.28746110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4413464E-04 (-0.4475972E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0547166 magnetization
Broyden mixing:
rms(total) = 0.35130E-03 rms(broyden)= 0.35121E-03
rms(prec ) = 0.48101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
7.6344 4.5072 2.5946 2.5946 1.9382 1.1039 1.1039 1.1549 1.1549 0.9754
0.9754 1.0433 1.0433 0.9306 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.33174665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80274441
PAW double counting = 5880.13931756 -5818.66800446
entropy T*S EENTRO = 0.01568992
eigenvalues EBANDS = -567.15202797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28226857 eV
energy without entropy = -91.29795849 energy(sigma->0) = -91.28749854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.3446131E-04 (-0.8665773E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0547531 magnetization
Broyden mixing:
rms(total) = 0.28413E-03 rms(broyden)= 0.28370E-03
rms(prec ) = 0.36906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.7778 4.7319 2.8241 2.4930 1.9427 1.0228 1.0228 1.1340 1.1340 1.1605
1.1605 1.3016 0.9948 0.9948 0.9272 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.32765878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80271836
PAW double counting = 5880.07195537 -5818.60051363
entropy T*S EENTRO = 0.01566758
eigenvalues EBANDS = -567.15623056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28230303 eV
energy without entropy = -91.29797060 energy(sigma->0) = -91.28752555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9922024E-05 (-0.1931816E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0547531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.27660743
-Hartree energ DENC = -3071.33260181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80308481
PAW double counting = 5880.24894366 -5818.77765980
entropy T*S EENTRO = 0.01568312
eigenvalues EBANDS = -567.15152155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28231295 eV
energy without entropy = -91.29799607 energy(sigma->0) = -91.28754065
--------------------------------------------------------------------------------------------------------
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 -79.7336 2 -79.6914 3 -79.6789 4 -79.7664 5 -93.1359
6 -93.1549 7 -93.1821 8 -93.1496 9 -39.6951 10 -39.6428
11 -39.7023 12 -39.6322 13 -39.7552 14 -39.7461 15 -40.5373
16 -39.7160 17 -39.6629 18 -40.5322
E-fermi : -5.7157 XC(G=0): -2.5760 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3571 2.00000
2 -23.8174 2.00000
3 -23.7812 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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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
13.690 -16.775 -0.025 -0.020 -0.002 0.032 0.025 0.002
-16.775 20.584 0.032 0.025 0.002 -0.041 -0.032 -0.002
-0.025 0.032 -10.247 0.013 -0.040 12.658 -0.018 0.053
-0.020 0.025 0.013 -10.257 0.063 -0.018 12.671 -0.084
-0.002 0.002 -0.040 0.063 -10.363 0.053 -0.084 12.813
0.032 -0.041 12.658 -0.018 0.053 -15.555 0.023 -0.072
0.025 -0.032 -0.018 12.671 -0.084 0.023 -15.573 0.113
0.002 -0.002 0.053 -0.084 12.813 -0.072 0.113 -15.763
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.089 0.068 0.004 0.036 0.027 0.002
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0.068 0.063 -0.033 2.292 -0.122 -0.019 0.286 -0.085
0.004 0.005 0.080 -0.122 2.495 0.055 -0.085 0.429
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0.002 0.001 0.055 -0.085 0.429 0.016 -0.024 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 335.30899 1127.99412 -359.02860 -64.92334 -133.30762 -703.26833
Hartree 988.28627 1605.86963 477.17660 -49.48817 -87.63509 -455.88434
E(xc) -204.43091 -204.03566 -204.81356 0.05653 -0.16851 -0.62823
Local -1898.33257 -3295.20806 -708.33418 116.16156 214.37566 1135.22107
n-local 14.94677 14.88040 15.64101 -1.04045 0.77465 0.82613
augment 7.39606 7.00384 7.88556 0.08030 0.08698 0.76217
Kinetic 746.27570 733.87500 760.62046 -0.81633 5.65310 22.92944
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0166511 -2.0876778 -3.3196603 0.0300900 -0.2208292 -0.0420873
in kB -4.8332100 -3.3448301 -5.3186845 0.0482096 -0.3538075 -0.0674314
external PRESSURE = -4.4989082 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.174E+03 0.599E+02 0.350E+02 -.185E+03 -.679E+02 0.687E+00 0.104E+02 0.799E+01 -.188E-03 -.694E-03 -.169E-03
-.188E+03 -.684E+02 0.106E+03 0.204E+03 0.749E+02 -.115E+03 -.166E+02 -.652E+01 0.859E+01 0.273E-03 0.549E-04 -.276E-03
0.981E+02 0.603E+02 -.211E+03 -.999E+02 -.673E+02 0.234E+03 0.184E+01 0.683E+01 -.233E+02 0.483E-04 -.283E-04 -.259E-04
0.127E+03 -.121E+03 0.815E+02 -.143E+03 0.119E+03 -.967E+02 0.158E+02 0.170E+01 0.153E+02 -.381E-03 0.137E-03 0.198E-04
0.103E+03 0.150E+03 -.157E+02 -.105E+03 -.153E+03 0.156E+02 0.236E+01 0.282E+01 0.187E+00 0.375E-03 -.323E-03 -.311E-03
-.164E+03 0.920E+02 0.394E+02 0.167E+03 -.935E+02 -.392E+02 -.316E+01 0.157E+01 -.119E+00 -.342E-03 -.174E-03 -.711E-05
0.100E+03 -.112E+03 -.128E+03 -.101E+03 0.114E+03 0.130E+03 0.870E+00 -.168E+01 -.175E+01 0.102E-04 0.427E-03 -.964E-04
-.503E+02 -.162E+03 0.755E+02 0.509E+02 0.165E+03 -.760E+02 -.558E+00 -.314E+01 0.438E+00 -.164E-03 0.630E-04 0.220E-04
0.554E+01 0.417E+02 -.304E+02 -.532E+01 -.443E+02 0.324E+02 -.266E+00 0.263E+01 -.188E+01 0.827E-05 -.127E-03 0.173E-04
0.439E+02 0.192E+02 0.286E+02 -.462E+02 -.195E+02 -.307E+02 0.237E+01 0.181E+00 0.209E+01 -.280E-04 -.340E-04 -.311E-04
-.273E+02 0.265E+02 0.406E+02 0.283E+02 -.280E+02 -.433E+02 -.102E+01 0.144E+01 0.267E+01 0.315E-04 -.929E-04 -.114E-03
-.434E+02 0.134E+02 -.291E+02 0.455E+02 -.137E+02 0.315E+02 -.208E+01 0.305E+00 -.238E+01 0.637E-04 -.197E-04 0.845E-04
0.490E+02 -.200E+02 -.118E+02 -.521E+02 0.208E+02 0.118E+02 0.308E+01 -.836E+00 0.140E-01 -.413E-04 0.383E-04 0.556E-04
-.114E+02 -.292E+02 -.456E+02 0.130E+02 0.306E+02 0.478E+02 -.163E+01 -.149E+01 -.225E+01 0.137E-04 0.101E-03 0.700E-04
-.101E+01 -.132E+02 0.140E+02 0.282E+01 0.168E+02 -.164E+02 -.190E+01 -.384E+01 0.250E+01 0.700E-04 0.229E-04 0.171E-04
0.350E+01 -.273E+02 0.480E+02 -.413E+01 0.284E+02 -.510E+02 0.592E+00 -.107E+01 0.297E+01 -.249E-05 0.904E-04 -.108E-03
-.278E+02 -.410E+02 -.184E+02 0.292E+02 0.432E+02 0.202E+02 -.134E+01 -.215E+01 -.189E+01 -.335E-04 0.125E-03 0.405E-04
0.167E+02 0.600E+01 -.106E+02 -.185E+02 -.966E+01 0.130E+02 0.190E+01 0.382E+01 -.252E+01 0.551E-04 0.116E-05 0.491E-04
-----------------------------------------------------------------------------------------------
-.959E+00 -.110E+02 -.662E+01 -.355E-14 0.101E-12 -.178E-14 0.963E+00 0.110E+02 0.661E+01 -.232E-03 -.432E-03 -.763E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72826 2.34574 4.95386 0.058409 -0.036289 -0.055932
5.98386 4.63111 4.21426 -0.114313 -0.049646 0.023066
3.06261 3.48828 6.78885 0.048821 -0.157725 -0.020747
3.52626 5.45805 5.04580 -0.057846 0.105544 0.027535
3.33242 2.19099 5.79950 -0.014621 0.073038 0.053063
6.15496 3.02248 4.51082 -0.015031 0.030419 0.065861
2.90948 5.10471 6.53579 -0.001605 0.104755 -0.015797
4.95457 5.90598 4.35945 0.136228 0.048713 -0.057240
3.44876 0.99058 6.65971 -0.048709 0.012850 0.059815
2.21576 2.10010 4.81816 0.011841 -0.072365 0.002899
6.62551 2.35217 3.27030 -0.027998 0.013927 0.005606
7.12863 2.87417 5.62489 0.043715 -0.042453 0.016021
1.47352 5.49512 6.53230 0.034747 -0.027304 0.012559
3.68374 5.81550 7.59736 -0.054250 -0.023575 -0.052114
3.44927 9.10251 4.99032 -0.082094 -0.201498 0.088641
4.67608 6.40899 2.98912 -0.040006 0.050542 0.054591
5.58706 6.92185 5.24694 0.059235 0.010728 -0.074812
3.16012 8.51685 5.37316 0.063478 0.160338 -0.133015
-----------------------------------------------------------------------------------
total drift: 0.004308 0.009419 -0.008771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2823129484 eV
energy without entropy= -91.2979960656 energy(sigma->0) = -91.28754065
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.220
2 1.237 2.972 0.005 4.214
3 1.240 2.963 0.006 4.209
4 1.239 2.966 0.005 4.211
5 0.673 0.955 0.304 1.932
6 0.671 0.954 0.308 1.934
7 0.675 0.959 0.302 1.935
8 0.674 0.956 0.304 1.934
9 0.153 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 0.152
14 0.151 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.831
User time (sec): 158.967
System time (sec): 0.864
Elapsed time (sec): 160.006
Maximum memory used (kb): 886684.
Average memory used (kb): N/A
Minor page faults: 164062
Major page faults: 0
Voluntary context switches: 2884