./iterations/neb0_image08_iter110_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 01:36:35
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 0.471 0.221 0.490- 5 1.64 6 1.64
2 0.563 0.460 0.402- 6 1.64 8 1.64
3 0.327 0.351 0.678- 7 1.64 5 1.65
4 0.371 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.506 0.604 0.454- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.329 0.099 0.662- 5 1.48
10 0.217 0.228 0.483- 5 1.49
11 0.663 0.242 0.326- 6 1.48
12 0.698 0.314 0.559- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.853 0.421- 18 0.75
16 0.474 0.682 0.332- 8 1.48
17 0.609 0.673 0.536- 8 1.48
18 0.302 0.816 0.479- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471064850 0.220561870 0.489828400
0.563218550 0.459567220 0.402313670
0.327190770 0.351148540 0.677665770
0.371301750 0.581382140 0.545015360
0.332492770 0.220564540 0.577203570
0.603619620 0.306711660 0.445013930
0.299517210 0.513209580 0.675793150
0.506200230 0.604321050 0.453584690
0.328882940 0.098826260 0.661815780
0.217407470 0.227527360 0.483340290
0.663040730 0.242008830 0.325702100
0.698444250 0.313861710 0.559426180
0.153347660 0.538957800 0.665912460
0.356576990 0.569657760 0.800970520
0.332673890 0.853342070 0.421063450
0.473851830 0.681788060 0.331862890
0.608757760 0.673020170 0.535959770
0.302496910 0.816061380 0.478585960
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)
0.47106485 0.22056187 0.48982840
0.56321855 0.45956722 0.40231367
0.32719077 0.35114854 0.67766577
0.37130175 0.58138214 0.54501536
0.33249277 0.22056454 0.57720357
0.60361962 0.30671166 0.44501393
0.29951721 0.51320958 0.67579315
0.50620023 0.60432105 0.45358469
0.32888294 0.09882626 0.66181578
0.21740747 0.22752736 0.48334029
0.66304073 0.24200883 0.32570210
0.69844425 0.31386171 0.55942618
0.15334766 0.53895780 0.66591246
0.35657699 0.56965776 0.80097052
0.33267389 0.85334207 0.42106345
0.47385183 0.68178806 0.33186289
0.60875776 0.67302017 0.53595977
0.30249691 0.81606138 0.47858596
position of ions in cartesian coordinates (Angst):
4.71064850 2.20561870 4.89828400
5.63218550 4.59567220 4.02313670
3.27190770 3.51148540 6.77665770
3.71301750 5.81382140 5.45015360
3.32492770 2.20564540 5.77203570
6.03619620 3.06711660 4.45013930
2.99517210 5.13209580 6.75793150
5.06200230 6.04321050 4.53584690
3.28882940 0.98826260 6.61815780
2.17407470 2.27527360 4.83340290
6.63040730 2.42008830 3.25702100
6.98444250 3.13861710 5.59426180
1.53347660 5.38957800 6.65912460
3.56576990 5.69657760 8.00970520
3.32673890 8.53342070 4.21063450
4.73851830 6.81788060 3.31862890
6.08757760 6.73020170 5.35959770
3.02496910 8.16061380 4.78585960
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3762586E+03 (-0.1428528E+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 = 1097.40523644
-Hartree energ DENC = -2887.33917893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22300589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00633355
eigenvalues EBANDS = -266.76158832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.25862663 eV
energy without entropy = 376.25229308 energy(sigma->0) = 376.25651545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727650E+03 (-0.3597556E+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 = 1097.40523644
-Hartree energ DENC = -2887.33917893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22300589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00468090
eigenvalues EBANDS = -639.52493841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49362389 eV
energy without entropy = 3.48894298 energy(sigma->0) = 3.49206358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003380E+03 (-0.9999973E+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 = 1097.40523644
-Hartree energ DENC = -2887.33917893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22300589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537320
eigenvalues EBANDS = -739.87362039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84436580 eV
energy without entropy = -96.85973900 energy(sigma->0) = -96.84949020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4363736E+01 (-0.4353526E+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 = 1097.40523644
-Hartree energ DENC = -2887.33917893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22300589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02001980
eigenvalues EBANDS = -744.24200256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20810137 eV
energy without entropy = -101.22812117 energy(sigma->0) = -101.21477463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8615534E-01 (-0.8612012E-01)
number of electron 50.0000146 magnetization
augmentation part 2.7009923 magnetization
Broyden mixing:
rms(total) = 0.22795E+01 rms(broyden)= 0.22786E+01
rms(prec ) = 0.27816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -2887.33917893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22300589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01963253
eigenvalues EBANDS = -744.32777064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29425671 eV
energy without entropy = -101.31388924 energy(sigma->0) = -101.30080089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8671887E+01 (-0.3080656E+01)
number of electron 50.0000122 magnetization
augmentation part 2.1344841 magnetization
Broyden mixing:
rms(total) = 0.11946E+01 rms(broyden)= 0.11943E+01
rms(prec ) = 0.13274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -2989.47380113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04748486
PAW double counting = 3170.37716517 -3108.77578010
entropy T*S EENTRO = 0.01957306
eigenvalues EBANDS = -638.85739942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62236992 eV
energy without entropy = -92.64194299 energy(sigma->0) = -92.62889428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8777815E+00 (-0.1717298E+00)
number of electron 50.0000120 magnetization
augmentation part 2.0468642 magnetization
Broyden mixing:
rms(total) = 0.48074E+00 rms(broyden)= 0.48067E+00
rms(prec ) = 0.58500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1152 1.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3016.42947649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24843253
PAW double counting = 4914.77665062 -4853.30979440
entropy T*S EENTRO = 0.01680803
eigenvalues EBANDS = -613.08759630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74458838 eV
energy without entropy = -91.76139641 energy(sigma->0) = -91.75019105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3795556E+00 (-0.5534480E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0663237 magnetization
Broyden mixing:
rms(total) = 0.16302E+00 rms(broyden)= 0.16301E+00
rms(prec ) = 0.22257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1940 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3032.17046151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54686348
PAW double counting = 5690.22864931 -5628.77446830
entropy T*S EENTRO = 0.01503240
eigenvalues EBANDS = -598.25103583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36503282 eV
energy without entropy = -91.38006522 energy(sigma->0) = -91.37004362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8300346E-01 (-0.1317808E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0686390 magnetization
Broyden mixing:
rms(total) = 0.42499E-01 rms(broyden)= 0.42477E-01
rms(prec ) = 0.86188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
2.4573 1.0983 1.0983 1.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3048.03081162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54780069
PAW double counting = 5998.29749642 -5936.89744189
entropy T*S EENTRO = 0.01492759
eigenvalues EBANDS = -583.25438817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28202936 eV
energy without entropy = -91.29695694 energy(sigma->0) = -91.28700522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8988031E-02 (-0.4707154E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0578403 magnetization
Broyden mixing:
rms(total) = 0.30735E-01 rms(broyden)= 0.30722E-01
rms(prec ) = 0.53542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.5010 2.5010 0.9517 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3058.27922199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94847672
PAW double counting = 6012.14768313 -5950.76332425
entropy T*S EENTRO = 0.01529112
eigenvalues EBANDS = -573.38233368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27304133 eV
energy without entropy = -91.28833245 energy(sigma->0) = -91.27813837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4680066E-02 (-0.1411540E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0655171 magnetization
Broyden mixing:
rms(total) = 0.15399E-01 rms(broyden)= 0.15391E-01
rms(prec ) = 0.30326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
2.8102 1.9734 1.9734 0.9488 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3059.40639609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84314186
PAW double counting = 5924.20222382 -5862.76832137
entropy T*S EENTRO = 0.01520732
eigenvalues EBANDS = -572.20396456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27772139 eV
energy without entropy = -91.29292871 energy(sigma->0) = -91.28279050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2854774E-02 (-0.3026796E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0659710 magnetization
Broyden mixing:
rms(total) = 0.11943E-01 rms(broyden)= 0.11942E-01
rms(prec ) = 0.19990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
3.6456 2.5731 1.9810 0.9917 1.0200 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3062.39433965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94480328
PAW double counting = 5945.68627667 -5884.25030736
entropy T*S EENTRO = 0.01517137
eigenvalues EBANDS = -569.32256810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28057617 eV
energy without entropy = -91.29574753 energy(sigma->0) = -91.28563329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3667861E-02 (-0.1677633E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0631318 magnetization
Broyden mixing:
rms(total) = 0.45262E-02 rms(broyden)= 0.45222E-02
rms(prec ) = 0.89873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
4.3323 2.5377 2.1548 1.3873 0.9443 1.0701 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.02903733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96338236
PAW double counting = 5947.69768522 -5886.26377631
entropy T*S EENTRO = 0.01521542
eigenvalues EBANDS = -567.70810102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28424403 eV
energy without entropy = -91.29945945 energy(sigma->0) = -91.28931584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3296645E-02 (-0.5956008E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0627416 magnetization
Broyden mixing:
rms(total) = 0.34851E-02 rms(broyden)= 0.34830E-02
rms(prec ) = 0.56794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
5.4772 2.6755 2.3766 1.5562 0.9133 1.0877 1.0877 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.63816342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97050365
PAW double counting = 5953.91776137 -5892.48464280
entropy T*S EENTRO = 0.01523892
eigenvalues EBANDS = -567.10862601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28754067 eV
energy without entropy = -91.30277959 energy(sigma->0) = -91.29262031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1664096E-02 (-0.1944093E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0621144 magnetization
Broyden mixing:
rms(total) = 0.39428E-02 rms(broyden)= 0.39423E-02
rms(prec ) = 0.53118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9728
6.1157 2.7622 2.3644 1.9328 1.2094 1.2094 0.9498 0.9498 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.91998060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97805606
PAW double counting = 5956.41460631 -5894.98381938
entropy T*S EENTRO = 0.01523339
eigenvalues EBANDS = -566.83368818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28920477 eV
energy without entropy = -91.30443816 energy(sigma->0) = -91.29428257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1273362E-02 (-0.3647676E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0633817 magnetization
Broyden mixing:
rms(total) = 0.19420E-02 rms(broyden)= 0.19392E-02
rms(prec ) = 0.27143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
6.8502 3.2164 2.5379 1.9568 1.1585 1.1585 1.1770 0.9402 0.9796 1.0273
1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.72018829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96142993
PAW double counting = 5947.75115091 -5886.31704172
entropy T*S EENTRO = 0.01520279
eigenvalues EBANDS = -567.02141939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29047813 eV
energy without entropy = -91.30568092 energy(sigma->0) = -91.29554573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3202589E-03 (-0.5973982E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0635076 magnetization
Broyden mixing:
rms(total) = 0.14151E-02 rms(broyden)= 0.14147E-02
rms(prec ) = 0.18403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
6.9948 3.3434 2.5854 2.1018 1.4914 1.0820 1.0820 1.1336 1.1336 0.8894
0.8894 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.72275694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96119453
PAW double counting = 5948.80671608 -5887.37301207
entropy T*S EENTRO = 0.01521545
eigenvalues EBANDS = -567.01854307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29079839 eV
energy without entropy = -91.30601384 energy(sigma->0) = -91.29587021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2490400E-03 (-0.4674540E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0634570 magnetization
Broyden mixing:
rms(total) = 0.12888E-02 rms(broyden)= 0.12883E-02
rms(prec ) = 0.15994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.2555 4.0222 2.5046 2.5046 1.8272 1.1470 1.1470 1.0681 1.0681 0.9167
0.9167 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.68299322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95924411
PAW double counting = 5948.42869871 -5886.99485058
entropy T*S EENTRO = 0.01521873
eigenvalues EBANDS = -567.05675281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29104743 eV
energy without entropy = -91.30626616 energy(sigma->0) = -91.29612034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1025144E-03 (-0.1177256E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0632580 magnetization
Broyden mixing:
rms(total) = 0.59691E-03 rms(broyden)= 0.59676E-03
rms(prec ) = 0.76883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0184
7.5655 4.2965 2.7535 2.3418 1.9420 0.9926 0.9926 1.1640 1.1640 1.1032
1.1032 0.9480 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.68800753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96006813
PAW double counting = 5949.39159469 -5887.95820077
entropy T*S EENTRO = 0.01521755
eigenvalues EBANDS = -567.05220964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29114994 eV
energy without entropy = -91.30636749 energy(sigma->0) = -91.29622246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3613575E-04 (-0.1322141E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0631032 magnetization
Broyden mixing:
rms(total) = 0.23759E-03 rms(broyden)= 0.23673E-03
rms(prec ) = 0.32887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
7.7825 4.6095 2.6961 2.6961 1.7833 1.7833 0.9627 0.9627 1.1395 1.1395
1.0966 1.0966 0.9132 0.9132 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.70517677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96126283
PAW double counting = 5949.84705535 -5888.41386360
entropy T*S EENTRO = 0.01521484
eigenvalues EBANDS = -567.03606636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29118608 eV
energy without entropy = -91.30640092 energy(sigma->0) = -91.29625769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2134288E-04 (-0.3939070E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0631192 magnetization
Broyden mixing:
rms(total) = 0.28092E-03 rms(broyden)= 0.28086E-03
rms(prec ) = 0.35262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0105
7.8802 4.7956 2.7079 2.7079 1.8845 1.8845 0.9878 0.9878 1.1964 1.1964
1.1155 1.1155 0.9430 0.9430 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.69516917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96066555
PAW double counting = 5949.73545687 -5888.30218466
entropy T*S EENTRO = 0.01521436
eigenvalues EBANDS = -567.04557800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29120742 eV
energy without entropy = -91.30642178 energy(sigma->0) = -91.29627887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5149061E-05 (-0.8225944E-07)
number of electron 50.0000121 magnetization
augmentation part 2.0631192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.40523644
-Hartree energ DENC = -3064.69666709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96077989
PAW double counting = 5949.77883288 -5888.34555026
entropy T*S EENTRO = 0.01521478
eigenvalues EBANDS = -567.04421038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29121257 eV
energy without entropy = -91.30642735 energy(sigma->0) = -91.29628416
--------------------------------------------------------------------------------------------------------
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 -79.7072 2 -79.6942 3 -79.6967 4 -79.7571 5 -93.1254
6 -93.1117 7 -93.1538 8 -93.1306 9 -39.7084 10 -39.6636
11 -39.6979 12 -39.6431 13 -39.6907 14 -39.6984 15 -40.3986
16 -39.7088 17 -39.6942 18 -40.4214
E-fermi : -5.7415 XC(G=0): -2.5859 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3467 2.00000
2 -23.8177 2.00000
3 -23.8008 2.00000
4 -23.2494 2.00000
5 -14.2928 2.00000
6 -13.1005 2.00000
7 -13.0002 2.00000
8 -11.0537 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.572 0.052 0.027 -0.004 -0.065 -0.034 0.006
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-0.021 0.027 0.012 -10.255 0.062 -0.017 12.668 -0.083
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0.026 -0.034 -0.017 12.668 -0.083 0.022 -15.568 0.112
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.053 -0.085 0.415 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 97.70586 1231.88088 -232.18362 -52.51238 -51.57747 -733.23661
Hartree 804.80068 1684.89731 574.99668 -44.77120 -34.92711 -474.79238
E(xc) -204.74722 -204.18122 -204.90080 -0.01497 -0.10137 -0.66529
Local -1482.19762 -3477.07885 -928.92337 98.52657 82.85749 1182.71952
n-local 14.95927 14.71559 15.27510 -0.04962 0.28626 0.72116
augment 7.64567 6.97142 7.86497 -0.02782 0.05515 0.78518
Kinetic 751.92775 733.77516 757.58192 -1.78737 3.41172 24.51042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3725696 -1.4866664 -2.7560702 -0.6367705 0.0046633 0.0420130
in kB -3.8012772 -2.3819032 -4.4157131 -1.0202192 0.0074715 0.0673123
external PRESSURE = -3.5329645 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.356E+02 0.190E+03 0.652E+02 0.370E+02 -.207E+03 -.738E+02 -.135E+01 0.166E+02 0.850E+01 -.124E-04 0.283E-03 0.286E-03
-.125E+03 -.446E+02 0.168E+03 0.128E+03 0.462E+02 -.187E+03 -.312E+01 -.158E+01 0.189E+02 0.165E-03 0.230E-03 -.557E-03
0.729E+02 0.651E+02 -.195E+03 -.685E+02 -.716E+02 0.215E+03 -.442E+01 0.641E+01 -.197E+02 -.324E-04 -.884E-04 0.598E-03
0.925E+02 -.152E+03 0.112E+02 -.105E+03 0.160E+03 -.192E+02 0.122E+02 -.856E+01 0.787E+01 -.146E-03 0.250E-03 -.328E-04
0.118E+03 0.142E+03 -.125E+02 -.121E+03 -.143E+03 0.122E+02 0.258E+01 0.200E+01 0.384E+00 -.774E-03 0.370E-03 0.905E-03
-.169E+03 0.798E+02 0.384E+02 0.173E+03 -.804E+02 -.382E+02 -.338E+01 0.519E+00 -.137E+00 0.572E-03 0.964E-03 -.388E-03
0.108E+03 -.886E+02 -.136E+03 -.109E+03 0.900E+02 0.138E+03 0.167E+01 -.144E+01 -.224E+01 0.247E-03 -.293E-03 -.144E-03
-.755E+02 -.157E+03 0.571E+02 0.776E+02 0.159E+03 -.580E+02 -.222E+01 -.275E+01 0.911E+00 -.156E-03 -.422E-03 0.153E-04
0.110E+02 0.420E+02 -.284E+02 -.110E+02 -.446E+02 0.302E+02 0.786E-01 0.265E+01 -.184E+01 -.598E-04 -.516E-04 0.821E-04
0.460E+02 0.142E+02 0.276E+02 -.485E+02 -.141E+02 -.296E+02 0.245E+01 -.147E+00 0.201E+01 -.831E-04 0.855E-05 0.284E-04
-.310E+02 0.250E+02 0.392E+02 0.323E+02 -.265E+02 -.418E+02 -.129E+01 0.140E+01 0.262E+01 0.628E-04 0.125E-04 -.923E-04
-.456E+02 0.755E+01 -.296E+02 0.476E+02 -.745E+01 0.320E+02 -.202E+01 -.160E+00 -.243E+01 0.727E-04 0.539E-04 0.519E-04
0.512E+02 -.153E+02 -.103E+02 -.543E+02 0.159E+02 0.101E+02 0.313E+01 -.547E+00 0.206E+00 -.256E-04 -.110E-04 0.460E-04
-.615E+01 -.237E+02 -.489E+02 0.739E+01 0.249E+02 0.516E+02 -.122E+01 -.121E+01 -.269E+01 0.149E-04 0.132E-04 0.466E-04
0.211E+01 -.209E+02 0.257E+02 -.116E+00 0.236E+02 -.297E+02 -.203E+01 -.252E+01 0.392E+01 0.259E-04 -.428E-05 0.348E-04
0.140E+01 -.320E+02 0.433E+02 -.218E+01 0.337E+02 -.460E+02 0.695E+00 -.170E+01 0.269E+01 0.143E-04 0.210E-04 -.434E-04
-.395E+02 -.332E+02 -.190E+02 0.417E+02 0.347E+02 0.208E+02 -.220E+01 -.148E+01 -.176E+01 -.115E-04 0.683E-05 0.147E-04
0.225E+02 -.831E+01 -.880E+01 -.247E+02 0.582E+01 0.128E+02 0.207E+01 0.256E+01 -.390E+01 0.396E-04 -.144E-05 0.378E-04
-----------------------------------------------------------------------------------------------
-.162E+01 -.100E+02 -.133E+02 -.782E-13 0.400E-13 -.101E-12 0.161E+01 0.100E+02 0.133E+02 -.867E-04 0.134E-02 0.890E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71065 2.20562 4.89828 0.118288 -0.047128 -0.075304
5.63219 4.59567 4.02314 0.041533 0.007636 -0.092225
3.27191 3.51149 6.77666 0.008293 -0.047510 0.044948
3.71302 5.81382 5.45015 0.008857 0.105717 -0.095813
3.32493 2.20565 5.77204 -0.076234 0.058397 0.094602
6.03620 3.06712 4.45014 0.023394 -0.080843 0.022678
2.99517 5.13210 6.75793 -0.040844 -0.019316 0.063437
5.06200 6.04321 4.53585 -0.036800 -0.054816 0.021374
3.28883 0.98826 6.61816 0.014279 -0.026786 0.000892
2.17407 2.27527 4.83340 -0.041451 -0.043327 -0.050758
6.63041 2.42009 3.25702 0.007338 -0.067549 -0.003632
6.98444 3.13862 5.59426 0.051141 -0.060448 0.042937
1.53348 5.38958 6.65912 0.005769 0.015689 -0.030950
3.56577 5.69658 8.00971 0.022845 -0.002403 -0.005009
3.32674 8.53342 4.21063 -0.031681 0.142936 -0.039396
4.73852 6.81788 3.31863 -0.080634 0.009151 -0.020142
6.08758 6.73020 5.35960 0.082957 0.042523 0.077702
3.02497 8.16061 4.78586 -0.077049 0.068080 0.044657
-----------------------------------------------------------------------------------
total drift: -0.009685 -0.012651 0.013507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2912125704 eV
energy without entropy= -91.3064273472 energy(sigma->0) = -91.29628416
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.218
2 1.236 2.979 0.005 4.220
3 1.238 2.969 0.005 4.212
4 1.234 2.979 0.005 4.218
5 0.673 0.959 0.307 1.939
6 0.672 0.961 0.309 1.943
7 0.673 0.959 0.308 1.939
8 0.674 0.961 0.308 1.943
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.652
User time (sec): 157.796
System time (sec): 0.856
Elapsed time (sec): 158.780
Maximum memory used (kb): 888240.
Average memory used (kb): N/A
Minor page faults: 161015
Major page faults: 0
Voluntary context switches: 2782