./iterations/neb0_image08_iter109_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 01:33:47
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 0.299 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 0.478- 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)
0.471021040 0.220616230 0.489862490
0.563286150 0.459580020 0.402336890
0.327161360 0.351095050 0.677646030
0.371386550 0.581341790 0.545012650
0.332491410 0.220553960 0.577182700
0.603622060 0.306700270 0.445023460
0.299496780 0.513184290 0.675844160
0.506222530 0.604291310 0.453596650
0.328879540 0.098836920 0.661799540
0.217416640 0.227551760 0.483349610
0.663040310 0.241969900 0.325730560
0.698461790 0.313860220 0.559397920
0.153346060 0.538940030 0.665969000
0.356543800 0.569603970 0.801005270
0.332641310 0.853489760 0.421166370
0.473966030 0.681761570 0.331806440
0.608746060 0.673024100 0.535875500
0.302356730 0.816116800 0.478452720
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)
0.47102104 0.22061623 0.48986249
0.56328615 0.45958002 0.40233689
0.32716136 0.35109505 0.67764603
0.37138655 0.58134179 0.54501265
0.33249141 0.22055396 0.57718270
0.60362206 0.30670027 0.44502346
0.29949678 0.51318429 0.67584416
0.50622253 0.60429131 0.45359665
0.32887954 0.09883692 0.66179954
0.21741664 0.22755176 0.48334961
0.66304031 0.24196990 0.32573056
0.69846179 0.31386022 0.55939792
0.15334606 0.53894003 0.66596900
0.35654380 0.56960397 0.80100527
0.33264131 0.85348976 0.42116637
0.47396603 0.68176157 0.33180644
0.60874606 0.67302410 0.53587550
0.30235673 0.81611680 0.47845272
position of ions in cartesian coordinates (Angst):
4.71021040 2.20616230 4.89862490
5.63286150 4.59580020 4.02336890
3.27161360 3.51095050 6.77646030
3.71386550 5.81341790 5.45012650
3.32491410 2.20553960 5.77182700
6.03622060 3.06700270 4.45023460
2.99496780 5.13184290 6.75844160
5.06222530 6.04291310 4.53596650
3.28879540 0.98836920 6.61799540
2.17416640 2.27551760 4.83349610
6.63040310 2.41969900 3.25730560
6.98461790 3.13860220 5.59397920
1.53346060 5.38940030 6.65969000
3.56543800 5.69603970 8.01005270
3.32641310 8.53489760 4.21166370
4.73966030 6.81761570 3.31806440
6.08746060 6.73024100 5.35875500
3.02356730 8.16116800 4.78452720
--------------------------------------------------------------------------------------------------------
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) : 0.3762859E+03 (-0.1428561E+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 = 1097.58768943
-Hartree energ DENC = -2887.46096870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22507957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00632011
eigenvalues EBANDS = -266.79707248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.28586592 eV
energy without entropy = 376.27954581 energy(sigma->0) = 376.28375922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727965E+03 (-0.3597908E+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 = 1097.58768943
-Hartree energ DENC = -2887.46096870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22507957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00468744
eigenvalues EBANDS = -639.59191090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48939484 eV
energy without entropy = 3.48470740 energy(sigma->0) = 3.48783236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003391E+03 (-0.1000010E+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 = 1097.58768943
-Hartree energ DENC = -2887.46096870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22507957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01535216
eigenvalues EBANDS = -739.94171580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84974534 eV
energy without entropy = -96.86509750 energy(sigma->0) = -96.85486273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4362944E+01 (-0.4352727E+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 = 1097.58768943
-Hartree energ DENC = -2887.46096870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22507957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01996938
eigenvalues EBANDS = -744.30927719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21268951 eV
energy without entropy = -101.23265889 energy(sigma->0) = -101.21934597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8610721E-01 (-0.8607206E-01)
number of electron 50.0000142 magnetization
augmentation part 2.7011818 magnetization
Broyden mixing:
rms(total) = 0.22801E+01 rms(broyden)= 0.22792E+01
rms(prec ) = 0.27822E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -2887.46096870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22507957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01958337
eigenvalues EBANDS = -744.39499838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29879671 eV
energy without entropy = -101.31838008 energy(sigma->0) = -101.30532450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8674965E+01 (-0.3080692E+01)
number of electron 50.0000118 magnetization
augmentation part 2.1347245 magnetization
Broyden mixing:
rms(total) = 0.11951E+01 rms(broyden)= 0.11947E+01
rms(prec ) = 0.13279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -2989.61282457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05098480
PAW double counting = 3170.90879632 -3109.30792928
entropy T*S EENTRO = 0.01951246
eigenvalues EBANDS = -638.90521257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62383220 eV
energy without entropy = -92.64334467 energy(sigma->0) = -92.63033636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8791071E+00 (-0.1717847E+00)
number of electron 50.0000116 magnetization
augmentation part 2.0470833 magnetization
Broyden mixing:
rms(total) = 0.48076E+00 rms(broyden)= 0.48069E+00
rms(prec ) = 0.58504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1150 1.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3016.58493129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25359018
PAW double counting = 4916.56367010 -4855.09768399
entropy T*S EENTRO = 0.01673816
eigenvalues EBANDS = -613.11894888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74472510 eV
energy without entropy = -91.76146326 energy(sigma->0) = -91.75030448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3797030E+00 (-0.5535187E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0665052 magnetization
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1940 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3032.33435431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55262027
PAW double counting = 5692.27082314 -5630.81772577
entropy T*S EENTRO = 0.01496550
eigenvalues EBANDS = -598.27419158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36502212 eV
energy without entropy = -91.37998762 energy(sigma->0) = -91.37001062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8303890E-01 (-0.1318992E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0688403 magnetization
Broyden mixing:
rms(total) = 0.42524E-01 rms(broyden)= 0.42502E-01
rms(prec ) = 0.86213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
2.4568 1.0983 1.0983 1.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3048.19723438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55372151
PAW double counting = 6000.49585857 -5939.09690277
entropy T*S EENTRO = 0.01485803
eigenvalues EBANDS = -583.27512482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28198322 eV
energy without entropy = -91.29684125 energy(sigma->0) = -91.28693590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8986803E-02 (-0.4705541E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0580442 magnetization
Broyden mixing:
rms(total) = 0.30729E-01 rms(broyden)= 0.30716E-01
rms(prec ) = 0.53545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
2.5020 2.5020 0.9521 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3058.44599388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95426280
PAW double counting = 6014.18390424 -5952.80065453
entropy T*S EENTRO = 0.01521740
eigenvalues EBANDS = -573.40257308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27299642 eV
energy without entropy = -91.28821382 energy(sigma->0) = -91.27806889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4688890E-02 (-0.1416985E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0657418 magnetization
Broyden mixing:
rms(total) = 0.15463E-01 rms(broyden)= 0.15454E-01
rms(prec ) = 0.30362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6699
2.8090 1.9728 1.9728 0.9489 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3059.57636914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84886008
PAW double counting = 5926.16280613 -5864.72992320
entropy T*S EENTRO = 0.01513544
eigenvalues EBANDS = -572.22103525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27768531 eV
energy without entropy = -91.29282075 energy(sigma->0) = -91.28273046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2840439E-02 (-0.3015653E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0661595 magnetization
Broyden mixing:
rms(total) = 0.11897E-01 rms(broyden)= 0.11896E-01
rms(prec ) = 0.19963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
3.6536 2.5712 1.9862 0.9893 1.0213 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3062.56282904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95081619
PAW double counting = 5947.85537510 -5886.42057108
entropy T*S EENTRO = 0.01510103
eigenvalues EBANDS = -569.34125857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28052575 eV
energy without entropy = -91.29562678 energy(sigma->0) = -91.28555943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3676546E-02 (-0.1699230E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0633071 magnetization
Broyden mixing:
rms(total) = 0.45319E-02 rms(broyden)= 0.45278E-02
rms(prec ) = 0.89841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8449
4.3197 2.5352 2.1540 1.3927 0.9441 1.0718 1.1708 1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.20871128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96975909
PAW double counting = 5949.87603494 -5888.44328526
entropy T*S EENTRO = 0.01514493
eigenvalues EBANDS = -567.71598536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28420230 eV
energy without entropy = -91.29934723 energy(sigma->0) = -91.28925061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3311241E-02 (-0.5958812E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0629957 magnetization
Broyden mixing:
rms(total) = 0.34090E-02 rms(broyden)= 0.34069E-02
rms(prec ) = 0.56164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
5.4890 2.6743 2.3812 1.5669 0.9127 1.0836 1.0836 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.79962799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97591255
PAW double counting = 5955.81445818 -5894.38233966
entropy T*S EENTRO = 0.01516921
eigenvalues EBANDS = -567.13392647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28751354 eV
energy without entropy = -91.30268275 energy(sigma->0) = -91.29256994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1648872E-02 (-0.1986212E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0623493 magnetization
Broyden mixing:
rms(total) = 0.38975E-02 rms(broyden)= 0.38970E-02
rms(prec ) = 0.52639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
6.0833 2.7515 2.3420 1.9317 1.2122 1.2122 0.9503 0.9503 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3065.08890171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98386682
PAW double counting = 5958.55428346 -5897.12459440
entropy T*S EENTRO = 0.01516511
eigenvalues EBANDS = -566.85182232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28916241 eV
energy without entropy = -91.30432752 energy(sigma->0) = -91.29421745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1266257E-02 (-0.3566062E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0635629 magnetization
Broyden mixing:
rms(total) = 0.19149E-02 rms(broyden)= 0.19120E-02
rms(prec ) = 0.26966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
6.8436 3.2110 2.5373 1.9601 1.1590 1.1590 1.1720 0.9391 0.9824 1.0203
1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.89127940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96744465
PAW double counting = 5949.97603609 -5888.54309432
entropy T*S EENTRO = 0.01513474
eigenvalues EBANDS = -567.03751106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29042867 eV
energy without entropy = -91.30556341 energy(sigma->0) = -91.29547358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3262410E-03 (-0.5796342E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0637070 magnetization
Broyden mixing:
rms(total) = 0.14287E-02 rms(broyden)= 0.14283E-02
rms(prec ) = 0.18577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
6.9944 3.3315 2.5772 2.0908 1.4726 1.0628 1.0628 1.1370 1.1370 0.8947
0.8947 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.89248552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96709098
PAW double counting = 5950.94787821 -5889.51530164
entropy T*S EENTRO = 0.01514659
eigenvalues EBANDS = -567.03592415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29075491 eV
energy without entropy = -91.30590149 energy(sigma->0) = -91.29580377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2381375E-03 (-0.4542249E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0636607 magnetization
Broyden mixing:
rms(total) = 0.12716E-02 rms(broyden)= 0.12710E-02
rms(prec ) = 0.15824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.2357 3.9862 2.4945 2.4945 1.8199 1.1423 1.1423 1.0675 1.0675 0.9173
0.9173 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.85415439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96519539
PAW double counting = 5950.57708085 -5889.14434909
entropy T*S EENTRO = 0.01515022
eigenvalues EBANDS = -567.07275666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29099305 eV
energy without entropy = -91.30614327 energy(sigma->0) = -91.29604312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1134414E-03 (-0.1229098E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0634702 magnetization
Broyden mixing:
rms(total) = 0.58615E-03 rms(broyden)= 0.58601E-03
rms(prec ) = 0.75549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
7.5741 4.3077 2.7625 2.3414 1.9472 0.9824 0.9824 1.1639 1.1639 1.1005
1.1005 0.9493 0.9490 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.85690613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96590548
PAW double counting = 5951.48106617 -5890.04875868
entropy T*S EENTRO = 0.01514927
eigenvalues EBANDS = -567.07040323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29110649 eV
energy without entropy = -91.30625575 energy(sigma->0) = -91.29615624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3761827E-04 (-0.1254890E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0632969 magnetization
Broyden mixing:
rms(total) = 0.22819E-03 rms(broyden)= 0.22739E-03
rms(prec ) = 0.31678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.7825 4.6268 2.6988 2.6988 1.8194 1.8194 0.9595 0.9595 1.1567 1.1567
1.0960 1.0960 0.8961 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.87587105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96723146
PAW double counting = 5952.01077898 -5890.57871502
entropy T*S EENTRO = 0.01514699
eigenvalues EBANDS = -567.05255610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29114410 eV
energy without entropy = -91.30629110 energy(sigma->0) = -91.29619310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.2232150E-04 (-0.4106613E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0633192 magnetization
Broyden mixing:
rms(total) = 0.25930E-03 rms(broyden)= 0.25923E-03
rms(prec ) = 0.32591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.8863 4.8328 2.7308 2.7308 1.9041 1.9041 0.9808 0.9808 1.1948 1.1948
1.1134 1.1134 0.9388 0.9388 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.86508140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96657999
PAW double counting = 5951.82366312 -5890.39148716
entropy T*S EENTRO = 0.01514629
eigenvalues EBANDS = -567.06282789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29116643 eV
energy without entropy = -91.30631272 energy(sigma->0) = -91.29621519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4464867E-05 (-0.7914725E-07)
number of electron 50.0000117 magnetization
augmentation part 2.0633192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.58768943
-Hartree energ DENC = -3064.86649145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96669238
PAW double counting = 5951.86082135 -5890.42863749
entropy T*S EENTRO = 0.01514673
eigenvalues EBANDS = -567.06154304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29117089 eV
energy without entropy = -91.30631762 energy(sigma->0) = -91.29621980
--------------------------------------------------------------------------------------------------------
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 -79.7087 2 -79.6932 3 -79.6961 4 -79.7567 5 -93.1223
6 -93.1123 7 -93.1576 8 -93.1268 9 -39.7070 10 -39.6624
11 -39.6990 12 -39.6442 13 -39.6956 14 -39.7035 15 -40.4042
16 -39.7030 17 -39.6931 18 -40.4269
E-fermi : -5.7409 XC(G=0): -2.5859 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3470 2.00000
2 -23.8186 2.00000
3 -23.8004 2.00000
4 -23.2493 2.00000
5 -14.2935 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 20.573 0.052 0.027 -0.005 -0.065 -0.034 0.006
-0.041 0.052 -10.251 0.012 -0.039 12.664 -0.017 0.052
-0.021 0.027 0.012 -10.255 0.063 -0.017 12.668 -0.084
0.004 -0.005 -0.039 0.063 -10.350 0.052 -0.084 12.796
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.132 2.268 -0.028 0.076 0.280 -0.018 0.053
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-0.006 -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 98.27934 1231.63825 -232.33201 -52.28315 -51.30759 -733.57765
Hartree 805.12761 1684.80656 574.93051 -44.61122 -34.83818 -474.94477
E(xc) -204.75501 -204.18828 -204.90854 -0.01434 -0.10234 -0.66572
Local -1483.06333 -3476.75350 -928.73034 98.15790 82.50521 1183.18636
n-local 14.97336 14.69964 15.26515 -0.04917 0.30665 0.71828
augment 7.64514 6.97355 7.86664 -0.02841 0.05399 0.78594
Kinetic 751.93567 733.81240 757.64320 -1.80727 3.41177 24.54069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3241615 -1.4783227 -2.7323397 -0.6356478 0.0295087 0.0431392
in kB -3.7237189 -2.3685352 -4.3776927 -1.0184205 0.0472781 0.0691166
external PRESSURE = -3.4899823 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.190E+03 0.653E+02 0.371E+02 -.207E+03 -.738E+02 -.135E+01 0.165E+02 0.849E+01 0.155E-04 0.238E-03 0.262E-03
-.125E+03 -.446E+02 0.168E+03 0.128E+03 0.462E+02 -.186E+03 -.314E+01 -.160E+01 0.189E+02 0.168E-03 0.233E-03 -.524E-03
0.730E+02 0.650E+02 -.195E+03 -.686E+02 -.714E+02 0.215E+03 -.441E+01 0.642E+01 -.197E+02 -.233E-04 -.993E-04 0.631E-03
0.926E+02 -.152E+03 0.111E+02 -.105E+03 0.160E+03 -.190E+02 0.122E+02 -.853E+01 0.784E+01 -.137E-03 0.278E-03 -.312E-04
0.118E+03 0.142E+03 -.125E+02 -.121E+03 -.144E+03 0.122E+02 0.256E+01 0.199E+01 0.391E+00 -.745E-03 0.387E-03 0.902E-03
-.169E+03 0.799E+02 0.384E+02 0.173E+03 -.805E+02 -.382E+02 -.339E+01 0.514E+00 -.139E+00 0.559E-03 0.888E-03 -.360E-03
0.108E+03 -.886E+02 -.136E+03 -.109E+03 0.901E+02 0.138E+03 0.169E+01 -.143E+01 -.228E+01 0.246E-03 -.331E-03 -.121E-03
-.754E+02 -.157E+03 0.571E+02 0.776E+02 0.160E+03 -.580E+02 -.222E+01 -.274E+01 0.884E+00 -.153E-03 -.368E-03 0.216E-04
0.110E+02 0.420E+02 -.284E+02 -.110E+02 -.447E+02 0.302E+02 0.787E-01 0.265E+01 -.185E+01 -.571E-04 -.519E-04 0.811E-04
0.460E+02 0.142E+02 0.276E+02 -.485E+02 -.141E+02 -.297E+02 0.246E+01 -.148E+00 0.201E+01 -.824E-04 0.747E-05 0.255E-04
-.310E+02 0.250E+02 0.392E+02 0.323E+02 -.265E+02 -.418E+02 -.130E+01 0.140E+01 0.262E+01 0.606E-04 0.751E-05 -.894E-04
-.456E+02 0.756E+01 -.296E+02 0.476E+02 -.746E+01 0.320E+02 -.202E+01 -.160E+00 -.243E+01 0.718E-04 0.490E-04 0.527E-04
0.512E+02 -.153E+02 -.103E+02 -.543E+02 0.159E+02 0.101E+02 0.313E+01 -.547E+00 0.206E+00 -.264E-04 -.105E-04 0.456E-04
-.614E+01 -.237E+02 -.489E+02 0.739E+01 0.249E+02 0.516E+02 -.122E+01 -.121E+01 -.269E+01 0.157E-04 0.126E-04 0.476E-04
0.206E+01 -.209E+02 0.257E+02 -.350E-01 0.236E+02 -.297E+02 -.205E+01 -.254E+01 0.392E+01 0.236E-04 -.547E-05 0.372E-04
0.139E+01 -.320E+02 0.433E+02 -.216E+01 0.337E+02 -.460E+02 0.691E+00 -.170E+01 0.269E+01 0.139E-04 0.240E-04 -.421E-04
-.395E+02 -.332E+02 -.190E+02 0.418E+02 0.348E+02 0.208E+02 -.220E+01 -.149E+01 -.176E+01 -.123E-04 0.853E-05 0.140E-04
0.226E+02 -.822E+01 -.876E+01 -.247E+02 0.570E+01 0.127E+02 0.209E+01 0.257E+01 -.390E+01 0.399E-04 0.944E-06 0.343E-04
-----------------------------------------------------------------------------------------------
-.157E+01 -.100E+02 -.132E+02 0.000E+00 -.151E-13 -.409E-13 0.156E+01 0.999E+01 0.132E+02 -.222E-04 0.127E-02 0.986E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71021 2.20616 4.89862 0.137726 -0.047262 -0.087132
5.63286 4.59580 4.02337 0.044269 -0.003894 -0.095130
3.27161 3.51095 6.77646 0.005405 -0.028452 0.054076
3.71387 5.81342 5.45013 -0.015805 0.096579 -0.069575
3.32491 2.20554 5.77183 -0.088126 0.055173 0.100840
6.03622 3.06700 4.45023 0.019898 -0.078034 0.021706
2.99497 5.13184 6.75844 -0.026072 -0.023606 0.039849
5.06223 6.04291 4.53597 -0.033127 -0.044843 0.005178
3.28880 0.98837 6.61800 0.014061 -0.030085 0.001590
2.17417 2.27552 4.83350 -0.045065 -0.044576 -0.054193
6.63040 2.41970 3.25731 0.006404 -0.068242 -0.004609
6.98462 3.13860 5.59398 0.052410 -0.061885 0.046149
1.53346 5.38940 6.65969 0.003587 0.016934 -0.032623
3.56544 5.69604 8.01005 0.025000 -0.000669 -0.001704
3.32641 8.53490 4.21166 -0.018527 0.158059 -0.063727
4.73966 6.81762 3.31806 -0.082746 0.006297 -0.014760
6.08746 6.73024 5.35876 0.090301 0.046998 0.085171
3.02357 8.16117 4.78453 -0.089592 0.051508 0.068894
-----------------------------------------------------------------------------------
total drift: -0.008455 -0.011121 0.013536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2911708912 eV
energy without entropy= -91.3063176195 energy(sigma->0) = -91.29621980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.236 2.979 0.005 4.220
3 1.238 2.969 0.005 4.213
4 1.234 2.978 0.005 4.217
5 0.673 0.960 0.307 1.940
6 0.672 0.961 0.309 1.943
7 0.673 0.958 0.307 1.938
8 0.674 0.961 0.309 1.944
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 0.153 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 0.160
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): 158.621
User time (sec): 157.809
System time (sec): 0.812
Elapsed time (sec): 158.780
Maximum memory used (kb): 891428.
Average memory used (kb): N/A
Minor page faults: 172667
Major page faults: 0
Voluntary context switches: 2265