iterations/neb0_image05_iter77_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 00:04:07
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 0.469 0.223 0.486- 5 1.63 6 1.66
2 0.528 0.478 0.418- 6 1.62 8 1.69
3 0.328 0.358 0.674- 7 1.63 5 1.66
4 0.346 0.598 0.548- 18 1.02 7 1.68 8 2.03
5 0.332 0.225 0.575- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.589 0.330 0.443- 12 1.49 11 1.49 2 1.62 1 1.66
7 0.289 0.516 0.683- 13 1.49 14 1.49 3 1.63 4 1.68
8 0.504 0.645 0.429- 16 1.48 17 1.49 15 1.64 2 1.69 4 2.03
9 0.327 0.106 0.663- 5 1.48
10 0.215 0.233 0.483- 5 1.48
11 0.653 0.277 0.319- 6 1.49
12 0.686 0.338 0.556- 6 1.49
13 0.142 0.540 0.677- 7 1.49
14 0.352 0.573 0.807- 7 1.49
15 0.394 0.768 0.432- 8 1.64
16 0.534 0.676 0.287- 8 1.48
17 0.599 0.696 0.532- 8 1.49
18 0.322 0.692 0.519- 4 1.02
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)
0.469161840 0.223434080 0.486493270
0.528007740 0.477902880 0.418069020
0.328244190 0.357832140 0.674458270
0.346377510 0.597617530 0.548185090
0.331877950 0.225320570 0.574734560
0.589406710 0.329815750 0.443475540
0.289026420 0.516255120 0.683453870
0.503578330 0.645116230 0.428508360
0.327336450 0.106027260 0.662545290
0.215404670 0.232740980 0.483080670
0.652687720 0.277363190 0.318974650
0.686433880 0.337737650 0.556079970
0.141877210 0.540252650 0.676836460
0.352082010 0.572612370 0.806703970
0.394321540 0.767651930 0.432415450
0.533520130 0.676436560 0.286652260
0.598755540 0.696086530 0.531658650
0.321986260 0.692314510 0.518732640
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)
0.46916184 0.22343408 0.48649327
0.52800774 0.47790288 0.41806902
0.32824419 0.35783214 0.67445827
0.34637751 0.59761753 0.54818509
0.33187795 0.22532057 0.57473456
0.58940671 0.32981575 0.44347554
0.28902642 0.51625512 0.68345387
0.50357833 0.64511623 0.42850836
0.32733645 0.10602726 0.66254529
0.21540467 0.23274098 0.48308067
0.65268772 0.27736319 0.31897465
0.68643388 0.33773765 0.55607997
0.14187721 0.54025265 0.67683646
0.35208201 0.57261237 0.80670397
0.39432154 0.76765193 0.43241545
0.53352013 0.67643656 0.28665226
0.59875554 0.69608653 0.53165865
0.32198626 0.69231451 0.51873264
position of ions in cartesian coordinates (Angst):
4.69161840 2.23434080 4.86493270
5.28007740 4.77902880 4.18069020
3.28244190 3.57832140 6.74458270
3.46377510 5.97617530 5.48185090
3.31877950 2.25320570 5.74734560
5.89406710 3.29815750 4.43475540
2.89026420 5.16255120 6.83453870
5.03578330 6.45116230 4.28508360
3.27336450 1.06027260 6.62545290
2.15404670 2.32740980 4.83080670
6.52687720 2.77363190 3.18974650
6.86433880 3.37737650 5.56079970
1.41877210 5.40252650 6.76836460
3.52082010 5.72612370 8.06703970
3.94321540 7.67651930 4.32415450
5.33520130 6.76436560 2.86652260
5.98755540 6.96086530 5.31658650
3.21986260 6.92314510 5.18732640
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4067 (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) : 0.3731828E+03 (-0.1430639E+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 = 1139.10040105
-Hartree energ DENC = -2931.84707914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64981155
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00675759
eigenvalues EBANDS = -267.45188560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.18282344 eV
energy without entropy = 373.17606585 energy(sigma->0) = 373.18057091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3696570E+03 (-0.3576256E+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 = 1139.10040105
-Hartree energ DENC = -2931.84707914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64981155
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00484083
eigenvalues EBANDS = -637.10701037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52578191 eV
energy without entropy = 3.52094108 energy(sigma->0) = 3.52416830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9759697E+02 (-0.9724847E+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 = 1139.10040105
-Hartree energ DENC = -2931.84707914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64981155
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177667
eigenvalues EBANDS = -734.71091255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.07118444 eV
energy without entropy = -94.08296110 energy(sigma->0) = -94.07510999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4532391E+01 (-0.4520819E+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 = 1139.10040105
-Hartree energ DENC = -2931.84707914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64981155
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159857
eigenvalues EBANDS = -739.24312582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.60357580 eV
energy without entropy = -98.61517437 energy(sigma->0) = -98.60744199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9798673E-01 (-0.9794369E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6614958 magnetization
Broyden mixing:
rms(total) = 0.21826E+01 rms(broyden)= 0.21816E+01
rms(prec ) = 0.26817E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -2931.84707914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64981155
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -739.34111209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.70156253 eV
energy without entropy = -98.71316064 energy(sigma->0) = -98.70542857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8254303E+01 (-0.2874804E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1125946 magnetization
Broyden mixing:
rms(total) = 0.11172E+01 rms(broyden)= 0.11168E+01
rms(prec ) = 0.12550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3030.73771369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12964165
PAW double counting = 3062.20978044 -3000.53762868
entropy T*S EENTRO = 0.01315628
eigenvalues EBANDS = -637.26004810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44725986 eV
energy without entropy = -90.46041613 energy(sigma->0) = -90.45164528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8430825E+00 (-0.1798354E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0264308 magnetization
Broyden mixing:
rms(total) = 0.46729E+00 rms(broyden)= 0.46722E+00
rms(prec ) = 0.57454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.1350 1.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3056.61038082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19161689
PAW double counting = 4605.66154941 -4544.09517461
entropy T*S EENTRO = 0.01234981
eigenvalues EBANDS = -612.49969023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60417731 eV
energy without entropy = -89.61652712 energy(sigma->0) = -89.60829391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815839E+00 (-0.6019196E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0478969 magnetization
Broyden mixing:
rms(total) = 0.15492E+00 rms(broyden)= 0.15491E+00
rms(prec ) = 0.21805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1580 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3071.50435729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40751210
PAW double counting = 5291.94390005 -5230.37258939
entropy T*S EENTRO = 0.01179470
eigenvalues EBANDS = -598.44440583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22259342 eV
energy without entropy = -89.23438812 energy(sigma->0) = -89.22652498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8305055E-01 (-0.1239978E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0513847 magnetization
Broyden mixing:
rms(total) = 0.43421E-01 rms(broyden)= 0.43399E-01
rms(prec ) = 0.90687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
2.3714 1.1337 1.1337 1.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3086.75586445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34527171
PAW double counting = 5555.61742531 -5494.09161933
entropy T*S EENTRO = 0.01182537
eigenvalues EBANDS = -584.00213371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13954287 eV
energy without entropy = -89.15136824 energy(sigma->0) = -89.14348466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1088268E-01 (-0.4837938E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0395002 magnetization
Broyden mixing:
rms(total) = 0.33269E-01 rms(broyden)= 0.33256E-01
rms(prec ) = 0.59589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
2.3498 2.3498 0.9068 1.1252 1.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3095.82675893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72278258
PAW double counting = 5604.31095433 -5542.80284035
entropy T*S EENTRO = 0.01195641
eigenvalues EBANDS = -575.28030646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12866018 eV
energy without entropy = -89.14061659 energy(sigma->0) = -89.13264565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2085035E-02 (-0.9913721E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0446448 magnetization
Broyden mixing:
rms(total) = 0.11630E-01 rms(broyden)= 0.11624E-01
rms(prec ) = 0.32396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
2.7300 2.2125 0.9664 1.1358 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3097.65031663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67519650
PAW double counting = 5539.49742573 -5477.94940213
entropy T*S EENTRO = 0.01195436
eigenvalues EBANDS = -573.45115529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13074522 eV
energy without entropy = -89.14269958 energy(sigma->0) = -89.13473001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2230966E-02 (-0.3297787E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0455788 magnetization
Broyden mixing:
rms(total) = 0.11692E-01 rms(broyden)= 0.11690E-01
rms(prec ) = 0.23224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6075
2.7570 2.7570 0.9453 1.2791 1.2791 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3100.27642248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75234255
PAW double counting = 5542.38520039 -5480.82995736
entropy T*S EENTRO = 0.01195670
eigenvalues EBANDS = -570.91164822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13297619 eV
energy without entropy = -89.14493289 energy(sigma->0) = -89.13696175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) :-0.5306942E-02 (-0.1724035E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0446911 magnetization
Broyden mixing:
rms(total) = 0.66097E-02 rms(broyden)= 0.66080E-02
rms(prec ) = 0.12447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
3.9221 2.3478 2.3478 0.9268 1.0881 1.0881 1.0420 1.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3101.86129066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75376581
PAW double counting = 5531.80617774 -5470.24371053
entropy T*S EENTRO = 0.01197761
eigenvalues EBANDS = -569.34075534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13828313 eV
energy without entropy = -89.15026073 energy(sigma->0) = -89.14227566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2465954E-02 (-0.7357368E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0436935 magnetization
Broyden mixing:
rms(total) = 0.44645E-02 rms(broyden)= 0.44634E-02
rms(prec ) = 0.78882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
4.6932 2.5916 2.3040 1.1903 1.1903 0.9103 1.0813 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.02210135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78999644
PAW double counting = 5542.86230569 -5481.30146121
entropy T*S EENTRO = 0.01197931
eigenvalues EBANDS = -568.21702021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14074908 eV
energy without entropy = -89.15272839 energy(sigma->0) = -89.14474218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 727
total energy-change (2. order) :-0.3111808E-02 (-0.7584081E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0436544 magnetization
Broyden mixing:
rms(total) = 0.33251E-02 rms(broyden)= 0.33228E-02
rms(prec ) = 0.50858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8150
5.5918 2.6821 2.1476 1.6604 1.0586 1.0586 1.1139 1.1139 0.9022 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.25223957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78173829
PAW double counting = 5538.66506346 -5477.10565461
entropy T*S EENTRO = 0.01197770
eigenvalues EBANDS = -567.98029839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14386089 eV
energy without entropy = -89.15583859 energy(sigma->0) = -89.14785345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8645178E-03 (-0.9366290E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0439655 magnetization
Broyden mixing:
rms(total) = 0.21910E-02 rms(broyden)= 0.21908E-02
rms(prec ) = 0.34489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
6.2717 2.9293 2.3292 2.0621 1.0794 1.0794 0.9248 1.0372 1.0372 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.22350102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77606537
PAW double counting = 5538.66174068 -5477.10153392
entropy T*S EENTRO = 0.01197906
eigenvalues EBANDS = -568.00502781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14472541 eV
energy without entropy = -89.15670447 energy(sigma->0) = -89.14871843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1007209E-02 (-0.1813019E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0441865 magnetization
Broyden mixing:
rms(total) = 0.10351E-02 rms(broyden)= 0.10331E-02
rms(prec ) = 0.17029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
6.7066 3.1233 2.3439 2.0916 1.6654 1.0580 1.0580 1.1347 1.1347 0.9773
0.9773 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.24492405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77344180
PAW double counting = 5540.07575114 -5478.51563700
entropy T*S EENTRO = 0.01198091
eigenvalues EBANDS = -567.98189765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14573262 eV
energy without entropy = -89.15771353 energy(sigma->0) = -89.14972625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4005528E-03 (-0.3708809E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0440860 magnetization
Broyden mixing:
rms(total) = 0.64038E-03 rms(broyden)= 0.64016E-03
rms(prec ) = 0.96489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9806
7.2238 3.7729 2.6396 2.1770 1.5354 1.0674 1.0674 1.1124 1.1124 1.1079
1.1079 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.22998042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77297701
PAW double counting = 5540.40784046 -5478.84800029
entropy T*S EENTRO = 0.01197823
eigenvalues EBANDS = -567.99650041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14613317 eV
energy without entropy = -89.15811140 energy(sigma->0) = -89.15012591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1461667E-03 (-0.1674820E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0441323 magnetization
Broyden mixing:
rms(total) = 0.43645E-03 rms(broyden)= 0.43622E-03
rms(prec ) = 0.60189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.3164 4.1193 2.5991 2.1833 1.6413 1.6413 1.0822 1.0822 1.1564 1.1564
1.1746 0.9361 0.9361 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.21656524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77203110
PAW double counting = 5540.42676864 -5478.86668390
entropy T*S EENTRO = 0.01197756
eigenvalues EBANDS = -568.00935973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14627934 eV
energy without entropy = -89.15825689 energy(sigma->0) = -89.15027185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.7695650E-04 (-0.1128378E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0440745 magnetization
Broyden mixing:
rms(total) = 0.28587E-03 rms(broyden)= 0.28570E-03
rms(prec ) = 0.39218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
7.6284 4.5100 2.8050 2.5176 1.9303 1.0676 1.0676 1.4088 1.0807 1.0807
1.1327 1.1327 0.9005 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.21611520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77227218
PAW double counting = 5540.41279083 -5478.85278811
entropy T*S EENTRO = 0.01197851
eigenvalues EBANDS = -568.01004673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14635629 eV
energy without entropy = -89.15833480 energy(sigma->0) = -89.15034913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2357303E-04 (-0.3722150E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0440420 magnetization
Broyden mixing:
rms(total) = 0.27208E-03 rms(broyden)= 0.27204E-03
rms(prec ) = 0.34812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.7175 4.7534 2.7947 2.5616 1.9815 1.3122 1.3122 1.4625 1.0835 1.0835
1.1349 1.1349 0.9738 0.9738 0.9117 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.21467567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77236534
PAW double counting = 5540.37656486 -5478.81660016
entropy T*S EENTRO = 0.01197823
eigenvalues EBANDS = -568.01156471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14637986 eV
energy without entropy = -89.15835810 energy(sigma->0) = -89.15037261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6785372E-05 (-0.2307004E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0440420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.10040105
-Hartree energ DENC = -3103.21607974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77239032
PAW double counting = 5540.28739358 -5478.72744805
entropy T*S EENTRO = 0.01197794
eigenvalues EBANDS = -568.01017294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14638665 eV
energy without entropy = -89.15836459 energy(sigma->0) = -89.15037930
--------------------------------------------------------------------------------------------------------
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 -79.5493 2 -79.1108 3 -79.9988 4 -80.7512 5 -93.1808
6 -92.8599 7 -93.6243 8 -92.9436 9 -39.7823 10 -39.7204
11 -39.4428 12 -39.3781 13 -40.0528 14 -40.0459 15 -38.8827
16 -39.0635 17 -39.4148 18 -43.9114
E-fermi : -5.1711 XC(G=0): -2.5884 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1286 2.00000
2 -24.1577 2.00000
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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
13.655 -16.730 -0.048 -0.024 0.013 0.060 0.030 -0.016
-16.730 20.527 0.061 0.030 -0.017 -0.077 -0.039 0.021
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-0.024 0.030 0.013 -10.226 0.061 -0.018 12.628 -0.081
0.013 -0.017 -0.040 0.061 -10.307 0.054 -0.081 12.737
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total augmentation occupancy for first ion, spin component: 1
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0.168 0.157 2.282 -0.030 0.076 0.293 -0.019 0.056
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-0.019 -0.008 0.056 -0.082 0.397 0.016 -0.023 0.073
------------------------ 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 -6.11631 1350.40655 -205.19197 -84.86300 -117.68885 -702.56106
Hartree 756.34722 1726.29665 620.56677 -50.39538 -69.76762 -483.64635
E(xc) -204.27260 -203.26055 -204.52115 -0.02996 -0.29644 -0.67713
Local -1335.48513 -3621.28405 -1010.02652 130.42908 180.07107 1169.45049
n-local 13.00988 14.87613 16.21134 -2.14738 0.74335 1.96501
augment 8.06137 5.97379 8.06191 0.64439 0.29127 0.40997
Kinetic 758.81198 714.90740 765.24832 7.37922 5.99444 13.62470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1105368 -4.5510335 -2.1182381 1.0169694 -0.6527795 -1.4343697
in kB -3.3814542 -7.2915628 -3.3937931 1.6293654 -1.0458685 -2.2981147
external PRESSURE = -4.6889367 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 0.202E+03 0.720E+02 0.564E+02 -.222E+03 -.818E+02 -.509E+01 0.197E+02 0.973E+01 0.260E-03 -.135E-02 -.689E-03
-.914E+02 -.358E+02 0.138E+03 0.844E+02 0.377E+02 -.146E+03 0.694E+01 -.153E+01 0.774E+01 -.381E-03 0.103E-03 -.188E-03
0.603E+02 0.701E+02 -.190E+03 -.529E+02 -.778E+02 0.207E+03 -.749E+01 0.795E+01 -.174E+02 0.444E-04 -.320E-03 0.189E-03
0.914E+02 -.111E+03 -.185E+01 -.820E+02 0.966E+02 -.898E+01 -.957E+01 0.146E+02 0.109E+02 0.276E-03 -.305E-03 -.642E-03
0.118E+03 0.144E+03 -.150E+02 -.120E+03 -.147E+03 0.139E+02 0.209E+01 0.250E+01 0.112E+01 0.438E-03 -.447E-03 -.593E-03
-.174E+03 0.682E+02 0.492E+02 0.178E+03 -.675E+02 -.490E+02 -.369E+01 -.695E+00 -.147E+00 -.260E-03 -.598E-03 -.616E-04
0.103E+03 -.771E+02 -.144E+03 -.106E+03 0.782E+02 0.147E+03 0.238E+01 -.124E+01 -.270E+01 0.163E-03 0.789E-03 -.609E-03
-.576E+02 -.148E+03 0.662E+02 0.662E+02 0.155E+03 -.701E+02 -.861E+01 -.615E+01 0.389E+01 -.375E-03 0.132E-03 0.168E-03
0.110E+02 0.421E+02 -.285E+02 -.111E+02 -.447E+02 0.304E+02 0.889E-01 0.260E+01 -.192E+01 -.311E-05 -.130E-03 -.328E-05
0.464E+02 0.154E+02 0.272E+02 -.490E+02 -.153E+02 -.293E+02 0.249E+01 -.153E+00 0.199E+01 -.726E-04 -.433E-04 -.953E-04
-.321E+02 0.203E+02 0.407E+02 0.333E+02 -.214E+02 -.433E+02 -.134E+01 0.109E+01 0.264E+01 0.721E-04 -.126E-03 -.111E-03
-.471E+02 0.588E+01 -.282E+02 0.492E+02 -.576E+01 0.306E+02 -.203E+01 -.188E+00 -.238E+01 0.110E-03 -.421E-04 0.525E-04
0.517E+02 -.128E+02 -.127E+02 -.548E+02 0.132E+02 0.127E+02 0.312E+01 -.512E+00 0.164E+00 -.118E-03 0.398E-04 0.113E-05
-.773E+01 -.223E+02 -.488E+02 0.900E+01 0.234E+02 0.512E+02 -.135E+01 -.119E+01 -.263E+01 0.458E-04 0.104E-03 0.118E-03
0.114E+02 -.446E+02 0.193E+02 -.120E+02 0.463E+02 -.199E+02 0.975E+00 -.190E+01 0.366E+00 0.210E-04 0.247E-04 0.345E-05
-.133E+02 -.235E+02 0.455E+02 0.142E+02 0.242E+02 -.487E+02 -.571E+00 -.667E+00 0.297E+01 0.460E-04 0.942E-04 -.793E-04
-.386E+02 -.299E+02 -.216E+02 0.406E+02 0.310E+02 0.236E+02 -.196E+01 -.108E+01 -.214E+01 -.399E-05 0.933E-04 0.536E-05
0.414E+02 -.899E+02 0.187E+02 -.432E+02 0.955E+02 -.203E+02 0.162E+01 -.598E+01 0.191E+01 0.143E-03 -.600E-03 0.196E-03
-----------------------------------------------------------------------------------------------
0.220E+02 -.272E+02 -.141E+02 -.711E-14 0.284E-13 0.568E-13 -.220E+02 0.272E+02 0.141E+02 0.406E-03 -.259E-02 -.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69162 2.23434 4.86493 0.245147 0.110129 -0.096024
5.28008 4.77903 4.18069 -0.094703 0.363806 -0.108957
3.28244 3.57832 6.74458 -0.038085 0.276002 -0.049142
3.46378 5.97618 5.48185 -0.188028 0.106045 0.065156
3.31878 2.25321 5.74735 -0.051046 0.055696 0.021858
5.89407 3.29816 4.43476 -0.082229 0.032661 0.040832
2.89026 5.16255 6.83454 -0.221982 -0.119707 0.356951
5.03578 6.45116 4.28508 -0.014692 0.038550 0.004580
3.27336 1.06027 6.62545 0.012863 -0.052318 0.006735
2.15405 2.32741 4.83081 -0.106900 -0.035060 -0.046488
6.52688 2.77363 3.18975 -0.079845 -0.010350 0.081627
6.86434 3.37738 5.56080 0.092791 -0.068589 0.021529
1.41877 5.40253 6.76836 0.040359 -0.112415 0.148648
3.52082 5.72612 8.06704 -0.072650 -0.087180 -0.149616
3.94322 7.67652 4.32415 0.428338 -0.183527 -0.269918
5.33520 6.76437 2.86652 0.285207 0.046984 -0.206906
5.98756 6.96087 5.31659 0.025581 -0.002218 -0.156075
3.21986 6.92315 5.18733 -0.180126 -0.358510 0.335209
-----------------------------------------------------------------------------------
total drift: 0.011335 0.001179 0.029831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1463866499 eV
energy without entropy= -89.1583645909 energy(sigma->0) = -89.15037930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.967 0.005 4.211
2 1.232 2.976 0.004 4.212
3 1.237 2.969 0.005 4.211
4 1.249 2.959 0.008 4.215
5 0.674 0.959 0.305 1.939
6 0.669 0.954 0.310 1.933
7 0.676 0.951 0.288 1.915
8 0.660 0.890 0.227 1.776
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.000 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.133 0.006 0.000 0.139
--------------------------------------------------
tot 9.13 15.64 1.15 25.92
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.666
User time (sec): 157.850
System time (sec): 0.816
Elapsed time (sec): 158.776
Maximum memory used (kb): 890200.
Average memory used (kb): N/A
Minor page faults: 159498
Major page faults: 0
Voluntary context switches: 2640