iterations/neb0_image06_iter243_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 07:50:43
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 0.475 0.234 0.492- 6 1.64 5 1.65
2 0.580 0.485 0.491- 8 1.64 6 1.64
3 0.285 0.352 0.648- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.73
5 0.328 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.65
6 0.607 0.325 0.463- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.283 0.515 0.650- 14 1.49 13 1.50 3 1.63 4 1.66
8 0.489 0.615 0.450- 16 1.49 17 1.51 2 1.64 4 1.73
9 0.336 0.108 0.663- 5 1.47
10 0.228 0.187 0.459- 5 1.48
11 0.649 0.312 0.321- 6 1.49
12 0.714 0.286 0.559- 6 1.49
13 0.146 0.547 0.702- 7 1.50
14 0.384 0.574 0.742- 7 1.49
15 0.389 0.810 0.524-
16 0.474 0.637 0.303- 8 1.49
17 0.592 0.718 0.491- 8 1.51
18 0.323 0.773 0.503-
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)
0.474552050 0.233580230 0.492061120
0.579501610 0.484633740 0.491402410
0.284637330 0.351783950 0.647970490
0.328633010 0.577854830 0.503041760
0.327586630 0.217295930 0.564709010
0.607065120 0.325091220 0.463468020
0.283375190 0.514958050 0.650046990
0.489324110 0.615166500 0.449677560
0.335858660 0.108389720 0.663451050
0.228181520 0.186739060 0.459410040
0.648650860 0.312327940 0.320685410
0.714043480 0.285549050 0.559030660
0.146115580 0.547144980 0.702053910
0.384368090 0.573612700 0.741840070
0.389037030 0.810050150 0.524441270
0.474030440 0.637353880 0.303432480
0.591917980 0.718021490 0.491000670
0.323207270 0.772964580 0.503335280
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)
0.47455205 0.23358023 0.49206112
0.57950161 0.48463374 0.49140241
0.28463733 0.35178395 0.64797049
0.32863301 0.57785483 0.50304176
0.32758663 0.21729593 0.56470901
0.60706512 0.32509122 0.46346802
0.28337519 0.51495805 0.65004699
0.48932411 0.61516650 0.44967756
0.33585866 0.10838972 0.66345105
0.22818152 0.18673906 0.45941004
0.64865086 0.31232794 0.32068541
0.71404348 0.28554905 0.55903066
0.14611558 0.54714498 0.70205391
0.38436809 0.57361270 0.74184007
0.38903703 0.81005015 0.52444127
0.47403044 0.63735388 0.30343248
0.59191798 0.71802149 0.49100067
0.32320727 0.77296458 0.50333528
position of ions in cartesian coordinates (Angst):
4.74552050 2.33580230 4.92061120
5.79501610 4.84633740 4.91402410
2.84637330 3.51783950 6.47970490
3.28633010 5.77854830 5.03041760
3.27586630 2.17295930 5.64709010
6.07065120 3.25091220 4.63468020
2.83375190 5.14958050 6.50046990
4.89324110 6.15166500 4.49677560
3.35858660 1.08389720 6.63451050
2.28181520 1.86739060 4.59410040
6.48650860 3.12327940 3.20685410
7.14043480 2.85549050 5.59030660
1.46115580 5.47144980 7.02053910
3.84368090 5.73612700 7.41840070
3.89037030 8.10050150 5.24441270
4.74030440 6.37353880 3.03432480
5.91917980 7.18021490 4.91000670
3.23207270 7.72964580 5.03335280
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4066 (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 : 640
total energy-change (2. order) : 0.3700486E+03 (-0.1435008E+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 = 1147.09238417
-Hartree energ DENC = -2939.80948338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43071783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01069686
eigenvalues EBANDS = -270.37909232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.04864742 eV
energy without entropy = 370.05934428 energy(sigma->0) = 370.05221304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3663662E+03 (-0.3542465E+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 = 1147.09238417
-Hartree energ DENC = -2939.80948338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43071783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226530
eigenvalues EBANDS = -636.75822092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68248098 eV
energy without entropy = 3.68021569 energy(sigma->0) = 3.68172589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9886412E+02 (-0.9849239E+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 = 1147.09238417
-Hartree energ DENC = -2939.80948338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43071783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932064
eigenvalues EBANDS = -735.63940122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.18164398 eV
energy without entropy = -95.20096462 energy(sigma->0) = -95.18808419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4820287E+01 (-0.4805015E+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 = 1147.09238417
-Hartree energ DENC = -2939.80948338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43071783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03030608
eigenvalues EBANDS = -740.47067374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00193106 eV
energy without entropy = -100.03223713 energy(sigma->0) = -100.01203308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1015812E+00 (-0.1015276E+00)
number of electron 49.9999967 magnetization
augmentation part 2.6806740 magnetization
Broyden mixing:
rms(total) = 0.22416E+01 rms(broyden)= 0.22407E+01
rms(prec ) = 0.27429E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -2939.80948338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43071783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02984775
eigenvalues EBANDS = -740.57179659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10351224 eV
energy without entropy = -100.13335999 energy(sigma->0) = -100.11346149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8500777E+01 (-0.3003298E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1127132 magnetization
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3040.34724475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11146834
PAW double counting = 3122.01386485 -3060.35513997
entropy T*S EENTRO = 0.01764469
eigenvalues EBANDS = -636.77086351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60273499 eV
energy without entropy = -91.62037969 energy(sigma->0) = -91.60861656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8196964E+00 (-0.1723489E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0237244 magnetization
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47930E+00
rms(prec ) = 0.58401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1218 1.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3066.37575030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19446225
PAW double counting = 4786.53073442 -4724.97973900
entropy T*S EENTRO = 0.01516220
eigenvalues EBANDS = -611.89544348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78303855 eV
energy without entropy = -90.79820075 energy(sigma->0) = -90.78809262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3712102E+00 (-0.5636573E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0468860 magnetization
Broyden mixing:
rms(total) = 0.16538E+00 rms(broyden)= 0.16537E+00
rms(prec ) = 0.22593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.1802 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3081.63465124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42087479
PAW double counting = 5510.86291020 -5449.30508066
entropy T*S EENTRO = 0.01388632
eigenvalues EBANDS = -597.49730315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41182838 eV
energy without entropy = -90.42571470 energy(sigma->0) = -90.41645715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8661739E-01 (-0.1275153E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0474039 magnetization
Broyden mixing:
rms(total) = 0.42833E-01 rms(broyden)= 0.42811E-01
rms(prec ) = 0.86449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.3881 1.0872 1.0872 1.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3097.87798857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42232948
PAW double counting = 5803.62221009 -5742.11996545
entropy T*S EENTRO = 0.01373694
eigenvalues EBANDS = -582.11306885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32521099 eV
energy without entropy = -90.33894793 energy(sigma->0) = -90.32978997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9684978E-02 (-0.3588861E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0387038 magnetization
Broyden mixing:
rms(total) = 0.28717E-01 rms(broyden)= 0.28707E-01
rms(prec ) = 0.54252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4978 2.4978 0.9588 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3106.67752357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77079529
PAW double counting = 5824.25579367 -5762.76484108
entropy T*S EENTRO = 0.01386088
eigenvalues EBANDS = -573.64114657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31552601 eV
energy without entropy = -90.32938689 energy(sigma->0) = -90.32014630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4212412E-02 (-0.1010203E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0451023 magnetization
Broyden mixing:
rms(total) = 0.15502E-01 rms(broyden)= 0.15494E-01
rms(prec ) = 0.31179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
2.6890 1.9847 1.4628 0.9895 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3109.32082527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73524780
PAW double counting = 5743.55699897 -5682.02420630
entropy T*S EENTRO = 0.01390673
eigenvalues EBANDS = -571.00839570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31973842 eV
energy without entropy = -90.33364515 energy(sigma->0) = -90.32437400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2115271E-02 (-0.2756148E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0423334 magnetization
Broyden mixing:
rms(total) = 0.83685E-02 rms(broyden)= 0.83657E-02
rms(prec ) = 0.20244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
3.3081 2.5411 1.8772 1.1106 1.1106 0.9973 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3111.90745345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83902794
PAW double counting = 5770.28432623 -5708.75653002
entropy T*S EENTRO = 0.01392667
eigenvalues EBANDS = -568.52268642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32185369 eV
energy without entropy = -90.33578036 energy(sigma->0) = -90.32649592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4089955E-02 (-0.1902290E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0435441 magnetization
Broyden mixing:
rms(total) = 0.72352E-02 rms(broyden)= 0.72331E-02
rms(prec ) = 0.12140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
3.4563 2.3430 2.3430 0.9401 1.1248 1.1248 1.0585 1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3113.60771359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83255063
PAW double counting = 5752.35848725 -5690.81715730
entropy T*S EENTRO = 0.01395098
eigenvalues EBANDS = -566.83359699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32594365 eV
energy without entropy = -90.33989463 energy(sigma->0) = -90.33059398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2499085E-02 (-0.5942611E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0425521 magnetization
Broyden mixing:
rms(total) = 0.28244E-02 rms(broyden)= 0.28215E-02
rms(prec ) = 0.65963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
5.0681 2.6643 2.2169 0.9225 1.2035 1.1227 1.1227 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.35948180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85289297
PAW double counting = 5761.91670644 -5700.37938897
entropy T*S EENTRO = 0.01394803
eigenvalues EBANDS = -566.10065477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32844273 eV
energy without entropy = -90.34239076 energy(sigma->0) = -90.33309208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2563287E-02 (-0.3830190E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0421316 magnetization
Broyden mixing:
rms(total) = 0.33677E-02 rms(broyden)= 0.33666E-02
rms(prec ) = 0.51064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
5.8932 2.7066 2.3549 1.7913 0.9288 0.9288 1.0993 1.0993 1.0417 1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.77052998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85322206
PAW double counting = 5764.08253966 -5702.54641074
entropy T*S EENTRO = 0.01395227
eigenvalues EBANDS = -565.69131464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33100602 eV
energy without entropy = -90.34495828 energy(sigma->0) = -90.33565677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1473078E-02 (-0.1977696E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0421156 magnetization
Broyden mixing:
rms(total) = 0.17875E-02 rms(broyden)= 0.17866E-02
rms(prec ) = 0.27826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0071
6.7569 3.1726 2.5697 1.9638 1.0927 1.0927 1.3033 1.1393 1.1393 0.9069
0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.86302320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85148186
PAW double counting = 5765.15055572 -5703.61507470
entropy T*S EENTRO = 0.01395499
eigenvalues EBANDS = -565.59790913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33247910 eV
energy without entropy = -90.34643408 energy(sigma->0) = -90.33713076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8356151E-03 (-0.1578212E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0427203 magnetization
Broyden mixing:
rms(total) = 0.16185E-02 rms(broyden)= 0.16175E-02
rms(prec ) = 0.20902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.1343 3.5785 2.5756 2.0730 1.6249 1.0539 1.0539 1.1280 1.1280 0.9226
0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.72954799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84240966
PAW double counting = 5762.81111203 -5701.27427223
entropy T*S EENTRO = 0.01394988
eigenvalues EBANDS = -565.72450144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33331471 eV
energy without entropy = -90.34726460 energy(sigma->0) = -90.33796467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2264651E-03 (-0.2468484E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0426291 magnetization
Broyden mixing:
rms(total) = 0.77978E-03 rms(broyden)= 0.77963E-03
rms(prec ) = 0.10153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
7.4643 3.9305 2.5353 2.5353 1.6689 1.1227 1.1227 1.1424 1.1424 1.0747
1.0747 0.8972 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.72263386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84227363
PAW double counting = 5762.29861106 -5700.76187793
entropy T*S EENTRO = 0.01394948
eigenvalues EBANDS = -565.73139892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33354118 eV
energy without entropy = -90.34749066 energy(sigma->0) = -90.33819101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1101818E-03 (-0.3175053E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0424942 magnetization
Broyden mixing:
rms(total) = 0.59860E-03 rms(broyden)= 0.59784E-03
rms(prec ) = 0.77992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
7.5010 4.1531 2.5433 2.3646 1.6486 1.1507 1.1507 1.1800 1.1800 1.2074
1.2074 0.9224 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.71165337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84200823
PAW double counting = 5762.30260634 -5700.76578453
entropy T*S EENTRO = 0.01394849
eigenvalues EBANDS = -565.74231188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33365136 eV
energy without entropy = -90.34759985 energy(sigma->0) = -90.33830085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2629012E-04 (-0.4849040E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0425344 magnetization
Broyden mixing:
rms(total) = 0.23209E-03 rms(broyden)= 0.23189E-03
rms(prec ) = 0.31835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.8024 4.5351 2.6665 2.6665 1.7727 1.5050 1.1382 1.1382 1.1272 1.1272
1.0284 1.0284 0.9362 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.70584137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84179562
PAW double counting = 5762.53829534 -5701.00144784
entropy T*S EENTRO = 0.01394774
eigenvalues EBANDS = -565.74796251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33367765 eV
energy without entropy = -90.34762539 energy(sigma->0) = -90.33832690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1883331E-04 (-0.3961761E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0425226 magnetization
Broyden mixing:
rms(total) = 0.14870E-03 rms(broyden)= 0.14846E-03
rms(prec ) = 0.20223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.8678 4.6605 2.8083 2.5719 1.7336 1.7336 1.1033 1.1033 1.1075 1.1075
1.1351 1.1351 0.9531 0.9531 0.9136 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.70851707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84206048
PAW double counting = 5762.59387137 -5701.05708174
entropy T*S EENTRO = 0.01394785
eigenvalues EBANDS = -565.74551273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33369648 eV
energy without entropy = -90.34764433 energy(sigma->0) = -90.33834577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6249885E-05 (-0.7881718E-07)
number of electron 49.9999971 magnetization
augmentation part 2.0425226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.09238417
-Hartree energ DENC = -3114.71411364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84237270
PAW double counting = 5762.69347871 -5701.15671710
entropy T*S EENTRO = 0.01394807
eigenvalues EBANDS = -565.74020683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33370273 eV
energy without entropy = -90.34765081 energy(sigma->0) = -90.33835209
--------------------------------------------------------------------------------------------------------
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 -79.7352 2 -79.6509 3 -79.7884 4 -79.5882 5 -93.1415
6 -93.0903 7 -93.1434 8 -93.3934 9 -39.6809 10 -39.7180
11 -39.6478 12 -39.5917 13 -39.7041 14 -39.5710 15 -40.5792
16 -39.7139 17 -39.7049 18 -40.8042
E-fermi : -5.6826 XC(G=0): -2.5614 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3196 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.037 -0.020 0.005 0.046 0.025 -0.006
-16.772 20.581 0.047 0.025 -0.007 -0.059 -0.032 0.008
-0.037 0.047 -10.262 0.011 -0.049 12.679 -0.015 0.065
-0.020 0.025 0.011 -10.248 0.051 -0.015 12.659 -0.068
0.005 -0.007 -0.049 0.051 -10.362 0.065 -0.068 12.812
0.046 -0.059 12.679 -0.015 0.065 -15.584 0.020 -0.088
0.025 -0.032 -0.015 12.659 -0.068 0.020 -15.556 0.091
-0.006 0.008 0.065 -0.068 12.812 -0.088 0.091 -15.763
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.129 0.070 -0.016 0.052 0.028 -0.007
0.577 0.140 0.119 0.065 -0.018 0.024 0.013 -0.003
0.129 0.119 2.276 -0.029 0.102 0.286 -0.017 0.067
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-0.016 -0.018 0.102 -0.092 2.485 0.067 -0.068 0.425
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-0.007 -0.003 0.067 -0.068 0.425 0.019 -0.019 0.081
------------------------ 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 467.33075 1279.99997 -600.24047 -28.00956 -90.31488 -562.19805
Hartree 1099.55228 1714.44692 300.71178 -31.25020 -63.04639 -372.34527
E(xc) -204.17205 -203.75577 -204.95527 -0.02740 0.03588 -0.44570
Local -2139.49537 -3553.21363 -295.36765 60.14230 153.40763 919.85183
n-local 15.50794 14.59769 15.40775 2.06063 -1.52149 0.24611
augment 7.15752 6.89753 7.97157 -0.27181 0.15964 0.47782
Kinetic 739.77620 735.15560 765.99674 -5.19693 1.88087 15.92846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8096777 1.6613649 -2.9424973 -2.5529687 0.6012720 1.5152056
in kB -10.9103112 2.6618011 -4.7144024 -4.0903086 0.9633443 2.4276280
external PRESSURE = -4.3209709 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
-----------------------------------------------------------------------------------------------
-.511E+02 0.186E+03 0.732E+02 0.532E+02 -.201E+03 -.814E+02 -.231E+01 0.149E+02 0.815E+01 -.112E-03 -.422E-03 -.835E-04
-.191E+03 -.662E+02 -.929E+01 0.204E+03 0.725E+02 0.231E+02 -.137E+02 -.671E+01 -.139E+02 0.965E-04 0.237E-03 0.293E-03
0.135E+03 0.710E+02 -.162E+03 -.144E+03 -.773E+02 0.178E+03 0.880E+01 0.608E+01 -.162E+02 -.595E-05 -.326E-04 0.171E-03
0.148E+03 -.116E+03 0.986E+02 -.164E+03 0.121E+03 -.118E+03 0.173E+02 -.519E+01 0.192E+02 -.157E-03 0.159E-03 -.128E-03
0.969E+02 0.155E+03 -.451E+01 -.990E+02 -.158E+03 0.484E+01 0.235E+01 0.319E+01 -.374E+00 0.119E-03 0.729E-04 0.107E-03
-.167E+03 0.773E+02 0.615E+02 0.170E+03 -.776E+02 -.621E+02 -.276E+01 0.382E+00 0.701E+00 -.225E-03 0.166E-04 0.324E-04
0.945E+02 -.917E+02 -.140E+03 -.936E+02 0.935E+02 0.143E+03 -.794E+00 -.155E+01 -.323E+01 0.368E-05 -.174E-03 0.933E-04
-.496E+02 -.154E+03 0.860E+02 0.554E+02 0.154E+03 -.909E+02 -.623E+01 -.681E+00 0.476E+01 0.134E-04 0.501E-05 0.213E-04
0.632E+01 0.409E+02 -.326E+02 -.611E+01 -.436E+02 0.349E+02 -.182E+00 0.241E+01 -.221E+01 0.290E-05 -.104E-03 0.579E-04
0.389E+02 0.235E+02 0.316E+02 -.412E+02 -.242E+02 -.340E+02 0.216E+01 0.688E+00 0.230E+01 -.707E-05 -.372E-04 -.325E-04
-.267E+02 0.123E+02 0.480E+02 0.276E+02 -.127E+02 -.510E+02 -.890E+00 0.232E+00 0.301E+01 0.320E-04 -.293E-04 -.114E-03
-.447E+02 0.189E+02 -.233E+02 0.470E+02 -.198E+02 0.253E+02 -.228E+01 0.822E+00 -.206E+01 0.565E-04 -.117E-04 0.646E-04
0.449E+02 -.175E+02 -.262E+02 -.475E+02 0.183E+02 0.269E+02 0.282E+01 -.588E+00 -.117E+01 -.368E-04 0.153E-04 0.837E-04
-.169E+02 -.248E+02 -.494E+02 0.192E+02 0.259E+02 0.517E+02 -.213E+01 -.129E+01 -.193E+01 0.284E-04 0.672E-04 0.786E-04
-.118E+02 -.369E+02 -.799E+01 0.148E+02 0.395E+02 0.909E+01 -.377E+01 -.229E+01 -.134E+01 0.281E-04 0.752E-04 0.239E-04
-.223E+01 -.195E+02 0.527E+02 0.175E+01 0.199E+02 -.559E+02 0.282E+00 -.512E+00 0.313E+01 0.612E-05 0.630E-04 -.942E-04
-.350E+02 -.396E+02 -.372E+01 0.364E+02 0.417E+02 0.487E+01 -.223E+01 -.194E+01 -.704E+00 -.331E-04 0.724E-04 -.902E-05
0.304E+02 -.289E+02 0.778E+01 -.336E+02 0.276E+02 -.873E+01 0.405E+01 0.220E+01 0.119E+01 -.452E-05 0.272E-04 0.943E-05
-----------------------------------------------------------------------------------------------
-.440E+00 -.102E+02 0.731E+00 0.711E-13 -.249E-13 -.195E-13 0.453E+00 0.102E+02 -.738E+00 -.195E-03 -.448E-06 0.576E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74552 2.33580 4.92061 -0.234175 -0.034334 -0.021858
5.79502 4.84634 4.91402 -0.054430 -0.429754 -0.090356
2.84637 3.51784 6.47970 0.098202 -0.188684 -0.072039
3.28633 5.77855 5.03042 0.960087 -0.250955 -0.216541
3.27587 2.17296 5.64709 0.267142 -0.069705 -0.050882
6.07065 3.25091 4.63468 0.297966 0.130858 0.028158
2.83375 5.14958 6.50047 0.062718 0.322609 0.272961
4.89324 6.15167 4.49678 -0.434973 -0.433629 -0.138427
3.35859 1.08390 6.63451 0.028162 -0.213101 0.148034
2.28182 1.86739 4.59410 -0.108400 0.052455 -0.101600
6.48651 3.12328 3.20685 -0.065490 -0.168672 0.067992
7.14043 2.85549 5.59031 0.012204 -0.070728 -0.075634
1.46116 5.47145 7.02054 0.173577 0.227216 -0.490868
3.84368 5.73613 7.41840 0.075436 -0.200239 0.315898
3.89037 8.10050 5.24441 -0.796101 0.303796 -0.244852
4.74030 6.37354 3.03432 -0.201154 -0.145614 -0.025319
5.91918 7.18021 4.91001 -0.837584 0.187891 0.454077
3.23207 7.72965 5.03335 0.756816 0.980589 0.241257
-----------------------------------------------------------------------------------
total drift: 0.012667 -0.004624 -0.006717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3337027329 eV
energy without entropy= -90.3476508070 energy(sigma->0) = -90.33835209
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.239 2.973 0.005 4.218
3 1.237 2.979 0.005 4.221
4 1.247 2.926 0.006 4.178
5 0.673 0.961 0.309 1.943
6 0.673 0.959 0.310 1.942
7 0.672 0.959 0.304 1.935
8 0.671 0.917 0.273 1.861
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.17 15.66 1.22 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.069
User time (sec): 157.793
System time (sec): 1.276
Elapsed time (sec): 159.322
Maximum memory used (kb): 888024.
Average memory used (kb): N/A
Minor page faults: 179574
Major page faults: 0
Voluntary context switches: 4131