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 2024.01.15 21:06:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = vinyl-trimethoxy-silane break HC\=CH2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 C 08Apr2002
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
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: vinyl-trimethoxy-silane break HC=CH2
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 0.215 0.493 0.535- 20 1.83 19 1.83 21 1.83
2 0.783 0.491 0.470- 7 1.09 3 1.41
3 0.806 0.551 0.482- 8 1.09 9 1.10 2 1.41
4 0.156 0.396 0.569- 10 1.09 12 1.09 11 1.09 19 1.50
5 0.296 0.523 0.485- 13 1.09 14 1.09 15 1.09 20 1.49
6 0.141 0.569 0.515- 16 1.09 17 1.09 18 1.09 21 1.50
7 0.768 0.483 0.421- 2 1.09
8 0.800 0.595 0.451- 3 1.09
9 0.828 0.555 0.527- 3 1.10
10 0.156 0.349 0.596- 4 1.09
11 0.152 0.437 0.604- 4 1.09
12 0.128 0.396 0.533- 4 1.09
13 0.330 0.506 0.485- 5 1.09
14 0.289 0.548 0.438- 5 1.09
15 0.291 0.558 0.526- 5 1.09
16 0.105 0.569 0.512- 6 1.09
17 0.151 0.587 0.564- 6 1.09
18 0.155 0.601 0.477- 6 1.09
19 0.199 0.405 0.532- 4 1.50 1 1.83
20 0.266 0.464 0.493- 5 1.49 1 1.83
21 0.157 0.499 0.506- 6 1.50 1 1.83
LATTYP: Found a simple tetragonal cell.
ALAT = 20.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 20.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall 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 : 12000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
position of ions in fractional coordinates (direct lattice)
0.214909100 0.493046830 0.535064420
0.783137140 0.490806480 0.469943830
0.806038450 0.551339370 0.482388190
0.155854380 0.395992430 0.568504590
0.295966560 0.523005420 0.485085270
0.140824030 0.568630700 0.515392100
0.768105430 0.482748330 0.420829630
0.799553820 0.595188280 0.451362310
0.827931210 0.554989910 0.526500710
0.156158060 0.348925690 0.595851120
0.151512490 0.437314200 0.603576650
0.128371560 0.395933360 0.532799540
0.330446200 0.506117860 0.485240300
0.288685450 0.548000880 0.437973540
0.290703980 0.557770020 0.526331800
0.104619360 0.569478150 0.512185330
0.151247060 0.586593200 0.564363880
0.154862510 0.600815970 0.476653850
0.199290480 0.404589580 0.531877670
0.265516330 0.464429000 0.493211490
0.157114010 0.498587650 0.505912900
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
19 19
20 20
21 21
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 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 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 21
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1373 max aug-charges IRDMAX= 4213
dimension x,y,z NGX = 150 NGY = 98 NGZ = 98
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 196
support grid NGXF= 300 NGYF= 196 NGZF= 196
ions per type = 1 5 12 3
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 16.29 a.u.
SYSTEM = vinyl-trimethoxy-silane break HC=CH2
POSCAR = vinyl-trimethoxy-silane break HC=CH2
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 = 2 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. 48.92 32.61 32.61*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; 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 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.206E-25a.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 = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 54.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.48E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 571.43 3856.19
Fermi-wavevector in a.u.,A,eV,Ry = 0.270279 0.510753 0.993916 0.073051
Thomas-Fermi vector in A = 1.108562
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
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 25
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 : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21490910 0.49304683 0.53506442
0.78313714 0.49080648 0.46994383
0.80603845 0.55133937 0.48238819
0.15585438 0.39599243 0.56850459
0.29596656 0.52300542 0.48508527
0.14082403 0.56863070 0.51539210
0.76810543 0.48274833 0.42082963
0.79955382 0.59518828 0.45136231
0.82793121 0.55498991 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.33044620 0.50611786 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.26551633 0.46442900 0.49321149
0.15711401 0.49858765 0.50591290
position of ions in cartesian coordinates (Angst):
6.44727300 9.86093660 10.70128840
23.49411420 9.81612960 9.39887660
24.18115350 11.02678740 9.64776380
4.67563140 7.91984860 11.37009180
8.87899680 10.46010840 9.70170540
4.22472090 11.37261400 10.30784200
23.04316290 9.65496660 8.41659260
23.98661460 11.90376560 9.02724620
24.83793630 11.09979820 10.53001420
4.68474180 6.97851380 11.91702240
4.54537470 8.74628400 12.07153300
3.85114680 7.91866720 10.65599080
9.91338600 10.12235720 9.70480600
8.66056350 10.96001760 8.75947080
8.72111940 11.15540040 10.52663600
3.13858080 11.38956300 10.24370660
4.53741180 11.73186400 11.28727760
4.64587530 12.01631940 9.53307700
5.97871440 8.09179160 10.63755340
7.96548990 9.28858000 9.86422980
4.71342030 9.97175300 10.11825800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 217789
maximum and minimum number of plane-waves per node : 217789 217789
maximum number of plane-waves: 217789
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 32
IXMIN= -48 IYMIN= -32 IZMIN= -32
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 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 620650. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1706. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 65
(NGX =300 NGY =196 NGZ =196)
gives a total of 409825 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 54.0000000 magnetization 21.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1282
Maximum index for augmentation-charges 992 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.077
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4329601E+03 (-0.9449083E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00482823
eigenvalues EBANDS = -330.78352402
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.96009528 eV
energy without entropy = 432.95526705 energy(sigma->0) = 432.95848587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2767476E+03 (-0.2582532E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00777316
eigenvalues EBANDS = -607.51854084
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.21247707 eV
energy without entropy = 156.22025023 energy(sigma->0) = 156.21506812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2050745E+03 (-0.1924567E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00722934
eigenvalues EBANDS = -812.60804438
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.86202397 eV
energy without entropy = -48.86925331 energy(sigma->0) = -48.86443375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4670492E+02 (-0.4557457E+02)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -859.31153793
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56694895 eV
energy without entropy = -95.57274686 energy(sigma->0) = -95.56888159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1573249E+01 (-0.1567962E+01)
number of electron 53.9999994 magnetization 19.7225423
augmentation part 2.7291663 magnetization 17.7975224
Broyden mixing:
rms(total) = 0.29984E+01 rms(broyden)= 0.29962E+01
rms(prec ) = 0.30562E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -4907.67568750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.55750495
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -860.88478723
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.14019826 eV
energy without entropy = -97.14599616 energy(sigma->0) = -97.14213089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5288611E+02 (-0.1271231E+02)
number of electron 53.9999984 magnetization 18.5203090
augmentation part 2.4974716 magnetization 16.3323001
Broyden mixing:
rms(total) = 0.14090E+01 rms(broyden)= 0.14081E+01
rms(prec ) = 0.14392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5027.94617864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.11680521
PAW double counting = 2446.77622286 -2438.63841654
entropy T*S EENTRO = 0.00645735
eigenvalues EBANDS = -742.11144247
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.25408540 eV
energy without entropy = -44.26054275 energy(sigma->0) = -44.25623785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2923618E+02 (-0.2728735E+01)
number of electron 53.9999981 magnetization 17.4273890
augmentation part 2.3117128 magnetization 15.2742870
Broyden mixing:
rms(total) = 0.87821E+00 rms(broyden)= 0.87796E+00
rms(prec ) = 0.89199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
0.9494 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5085.60042041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.97135094
PAW double counting = 3077.26263915 -3069.32676085
entropy T*S EENTRO = 0.00892835
eigenvalues EBANDS = -692.34846692
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.49026292 eV
energy without entropy = -73.49919127 energy(sigma->0) = -73.49323903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7621097E+01 (-0.2554236E+00)
number of electron 53.9999982 magnetization 15.6822563
augmentation part 2.3171154 magnetization 13.5695413
Broyden mixing:
rms(total) = 0.56141E+00 rms(broyden)= 0.56135E+00
rms(prec ) = 0.57079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
1.5208 1.1194 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5101.50455050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.36534449
PAW double counting = 3386.27500720 -3378.16427026
entropy T*S EENTRO = 0.00964895
eigenvalues EBANDS = -678.63500698
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.11136027 eV
energy without entropy = -81.12100922 energy(sigma->0) = -81.11457658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1359562E+02 (-0.4739921E+00)
number of electron 53.9999982 magnetization 14.4765827
augmentation part 2.3183667 magnetization 12.3967589
Broyden mixing:
rms(total) = 0.27108E+00 rms(broyden)= 0.27091E+00
rms(prec ) = 0.27485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.0606 1.2623 0.7989 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5120.58027202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.01555314
PAW double counting = 3700.92506478 -3692.64008630
entropy T*S EENTRO = 0.01290279
eigenvalues EBANDS = -662.98261430
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.70698508 eV
energy without entropy = -94.71988788 energy(sigma->0) = -94.71128601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5020919E+01 (-0.1411373E+00)
number of electron 53.9999982 magnetization 13.0374942
augmentation part 2.2878332 magnetization 11.0082340
Broyden mixing:
rms(total) = 0.21179E+00 rms(broyden)= 0.21168E+00
rms(prec ) = 0.21429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
1.8048 1.8048 0.8465 0.8465 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5129.74354152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.38602952
PAW double counting = 3772.43462858 -3764.12674279
entropy T*S EENTRO = 0.01223215
eigenvalues EBANDS = -655.23297707
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.72790432 eV
energy without entropy = -99.74013646 energy(sigma->0) = -99.73198170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2760907E+01 (-0.7393810E-01)
number of electron 53.9999982 magnetization 10.8788544
augmentation part 2.2744441 magnetization 8.8715314
Broyden mixing:
rms(total) = 0.16597E+00 rms(broyden)= 0.16586E+00
rms(prec ) = 0.16764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.4006 2.4006 0.9858 0.9858 0.7075 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.58975163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.11637101
PAW double counting = 3743.20755255 -3734.86836547
entropy T*S EENTRO = 0.01290110
eigenvalues EBANDS = -653.90998574
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.48881136 eV
energy without entropy = -102.50171246 energy(sigma->0) = -102.49311173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2850632E+01 (-0.1112323E+00)
number of electron 53.9999982 magnetization 9.1358577
augmentation part 2.2768749 magnetization 7.1754356
Broyden mixing:
rms(total) = 0.11466E+00 rms(broyden)= 0.11437E+00
rms(prec ) = 0.11565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
3.7344 2.2616 1.2677 0.9045 0.9045 0.6239 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5133.31021422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.69483335
PAW double counting = 3714.07547881 -3705.69206377
entropy T*S EENTRO = 0.01208484
eigenvalues EBANDS = -652.66202960
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.33944377 eV
energy without entropy = -105.35152861 energy(sigma->0) = -105.34347205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1261865E+01 (-0.5212805E-01)
number of electron 53.9999982 magnetization 7.8956552
augmentation part 2.2725379 magnetization 5.9533930
Broyden mixing:
rms(total) = 0.86615E-01 rms(broyden)= 0.86349E-01
rms(prec ) = 0.87796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
4.4548 2.2917 1.1543 1.1543 0.8956 0.8956 0.6173 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5135.06375846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.63680409
PAW double counting = 3701.40832005 -3693.03225187
entropy T*S EENTRO = 0.01239456
eigenvalues EBANDS = -651.10528379
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.60130860 eV
energy without entropy = -106.61370316 energy(sigma->0) = -106.60544012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7994113E+00 (-0.1229836E-01)
number of electron 53.9999982 magnetization 7.1666663
augmentation part 2.2712694 magnetization 5.2432446
Broyden mixing:
rms(total) = 0.70959E-01 rms(broyden)= 0.70921E-01
rms(prec ) = 0.71777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
5.1977 2.1122 1.6751 1.0117 0.9331 0.9331 0.7269 0.6371 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5134.52068522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.83133265
PAW double counting = 3696.04240215 -3687.67519982
entropy T*S EENTRO = 0.01139893
eigenvalues EBANDS = -651.63243545
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.40071993 eV
energy without entropy = -107.41211887 energy(sigma->0) = -107.40451958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4248870E+00 (-0.2724395E-02)
number of electron 53.9999982 magnetization 6.3808704
augmentation part 2.2718122 magnetization 4.4409265
Broyden mixing:
rms(total) = 0.57647E-01 rms(broyden)= 0.57635E-01
rms(prec ) = 0.58345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
5.4788 1.9713 1.7062 1.4918 1.0077 1.0077 0.9248 0.7506 0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5134.29468321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.41523283
PAW double counting = 3701.68525450 -3693.31910801
entropy T*S EENTRO = 0.01281900
eigenvalues EBANDS = -651.86758886
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82560692 eV
energy without entropy = -107.83842592 energy(sigma->0) = -107.82987992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4579521E+00 (-0.1889839E-02)
number of electron 53.9999982 magnetization 5.4005237
augmentation part 2.2697798 magnetization 3.4621109
Broyden mixing:
rms(total) = 0.45496E-01 rms(broyden)= 0.45487E-01
rms(prec ) = 0.45919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
6.5606 2.3435 2.3435 1.3532 0.8769 0.8769 0.9289 0.9289 0.6842 0.6094
0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5133.74659587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.96101336
PAW double counting = 3706.38727614 -3698.01966230
entropy T*S EENTRO = 0.01276726
eigenvalues EBANDS = -652.42082439
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.28355897 eV
energy without entropy = -108.29632623 energy(sigma->0) = -108.28781472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3899426E+00 (-0.1743223E-02)
number of electron 53.9999982 magnetization 4.7056518
augmentation part 2.2709642 magnetization 2.7640858
Broyden mixing:
rms(total) = 0.38175E-01 rms(broyden)= 0.38163E-01
rms(prec ) = 0.38523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
6.8382 2.4426 2.4426 1.2810 1.2810 0.9705 0.9705 0.7402 0.7402 0.6239
0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5133.04655574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.53728959
PAW double counting = 3708.61767118 -3700.24887666
entropy T*S EENTRO = 0.01293004
eigenvalues EBANDS = -653.08842684
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.67350161 eV
energy without entropy = -108.68643165 energy(sigma->0) = -108.67781163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2482431E+00 (-0.5727038E-03)
number of electron 53.9999982 magnetization 3.6970608
augmentation part 2.2706971 magnetization 1.7554800
Broyden mixing:
rms(total) = 0.29304E-01 rms(broyden)= 0.29294E-01
rms(prec ) = 0.29670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
8.0521 3.0982 2.3511 1.9726 1.3968 0.9518 0.8813 0.8813 0.7160 0.6268
0.6761 0.6768 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5132.81948173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.28939934
PAW double counting = 3709.10972004 -3700.73945736
entropy T*S EENTRO = 0.01293992
eigenvalues EBANDS = -653.31733175
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.92174470 eV
energy without entropy = -108.93468462 energy(sigma->0) = -108.92605801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2383352E+00 (-0.8052445E-03)
number of electron 53.9999982 magnetization 3.2978288
augmentation part 2.2692475 magnetization 1.3575765
Broyden mixing:
rms(total) = 0.21371E-01 rms(broyden)= 0.21347E-01
rms(prec ) = 0.21537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
9.1812 3.5422 2.1226 2.1226 1.3926 1.2049 0.8715 0.8715 0.8366 0.6410
0.6410 0.7070 0.6148 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5132.26807406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.02610660
PAW double counting = 3707.11240101 -3698.74069620
entropy T*S EENTRO = 0.01292349
eigenvalues EBANDS = -653.84520756
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.16007990 eV
energy without entropy = -109.17300339 energy(sigma->0) = -109.16438773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5949229E-01 (-0.9431109E-04)
number of electron 53.9999982 magnetization 2.7849705
augmentation part 2.2696007 magnetization 0.8449385
Broyden mixing:
rms(total) = 0.15869E-01 rms(broyden)= 0.15865E-01
rms(prec ) = 0.16074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
10.1781 4.1468 2.1920 2.1920 1.4864 1.4864 0.9323 0.9323 0.9120 0.6633
0.6633 0.7551 0.6212 0.6377 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.89641443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.95474826
PAW double counting = 3706.58755953 -3698.21618561
entropy T*S EENTRO = 0.01291370
eigenvalues EBANDS = -654.20466047
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21957219 eV
energy without entropy = -109.23248590 energy(sigma->0) = -109.22387676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6833564E-01 (-0.1087395E-03)
number of electron 53.9999982 magnetization 2.4823111
augmentation part 2.2707142 magnetization 0.5426542
Broyden mixing:
rms(total) = 0.10324E-01 rms(broyden)= 0.10322E-01
rms(prec ) = 0.10510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
11.4598 5.1086 2.3308 2.3308 1.4539 1.4539 1.4322 0.6733 0.6733 0.8611
0.8611 0.8714 0.7377 0.6223 0.6348 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.44900676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.88105774
PAW double counting = 3705.50781376 -3697.13741743
entropy T*S EENTRO = 0.01287825
eigenvalues EBANDS = -654.64570023
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.28790784 eV
energy without entropy = -109.30078609 energy(sigma->0) = -109.29220059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2966179E-01 (-0.3108942E-04)
number of electron 53.9999982 magnetization 2.2950408
augmentation part 2.2702189 magnetization 0.3550839
Broyden mixing:
rms(total) = 0.69362E-02 rms(broyden)= 0.69353E-02
rms(prec ) = 0.70741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0576
12.3205 5.5757 2.4814 2.4814 1.9228 1.3446 1.3446 0.9190 0.9190 0.8829
0.8829 0.6672 0.6672 0.6874 0.6182 0.6327 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.39026549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.85866593
PAW double counting = 3705.93304697 -3697.56359935
entropy T*S EENTRO = 0.01290550
eigenvalues EBANDS = -654.71079002
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.31756963 eV
energy without entropy = -109.33047512 energy(sigma->0) = -109.32187146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2026758E-01 (-0.2165814E-04)
number of electron 53.9999982 magnetization 2.2022919
augmentation part 2.2700142 magnetization 0.2621737
Broyden mixing:
rms(total) = 0.44813E-02 rms(broyden)= 0.44794E-02
rms(prec ) = 0.45846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1286
13.2497 6.2226 2.9309 2.2376 2.2376 1.5101 1.5101 1.1056 0.8932 0.8932
0.6666 0.6666 0.8148 0.8148 0.6845 0.6293 0.6293 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.32343422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.84136728
PAW double counting = 3706.66208144 -3698.29311230
entropy T*S EENTRO = 0.01291241
eigenvalues EBANDS = -654.78011865
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.33783721 eV
energy without entropy = -109.35074962 energy(sigma->0) = -109.34214135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3937408E-02 (-0.6930097E-05)
number of electron 53.9999982 magnetization 2.1514176
augmentation part 2.2701489 magnetization 0.2113225
Broyden mixing:
rms(total) = 0.31346E-02 rms(broyden)= 0.31343E-02
rms(prec ) = 0.32155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1374
13.7266 6.5782 3.3258 2.2065 2.2065 1.6833 1.2273 1.2273 1.1034 0.8944
0.8944 0.9066 0.6643 0.6643 0.7592 0.6644 0.6298 0.6298 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.25330890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.83763596
PAW double counting = 3706.90522898 -3698.53559966
entropy T*S EENTRO = 0.01291555
eigenvalues EBANDS = -654.85111337
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.34177462 eV
energy without entropy = -109.35469017 energy(sigma->0) = -109.34607980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5620351E-02 (-0.5180176E-05)
number of electron 53.9999982 magnetization 2.1149386
augmentation part 2.2701279 magnetization 0.1750008
Broyden mixing:
rms(total) = 0.20974E-02 rms(broyden)= 0.20967E-02
rms(prec ) = 0.21493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1637
14.0992 6.8969 3.7190 2.3471 2.3471 1.8847 1.4186 1.4186 1.0182 0.8888
0.8888 0.6643 0.6643 0.8711 0.8711 0.7486 0.6320 0.6320 0.6494 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.20760136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.83186238
PAW double counting = 3706.98499996 -3698.61491776
entropy T*S EENTRO = 0.01291029
eigenvalues EBANDS = -654.89711530
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.34739497 eV
energy without entropy = -109.36030526 energy(sigma->0) = -109.35169840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7236627E-02 (-0.4589958E-05)
number of electron 53.9999982 magnetization 2.0991656
augmentation part 2.2701432 magnetization 0.1592859
Broyden mixing:
rms(total) = 0.14979E-02 rms(broyden)= 0.14977E-02
rms(prec ) = 0.15277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1654
14.3176 7.1267 4.1723 2.3867 2.3867 2.0791 1.4594 1.4594 0.9998 0.9998
0.8921 0.8921 0.6637 0.6637 0.8714 0.8714 0.7033 0.6374 0.6374 0.6352
0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.17800526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.82434691
PAW double counting = 3706.95568593 -3698.58555269
entropy T*S EENTRO = 0.01291046
eigenvalues EBANDS = -654.92648377
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.35463160 eV
energy without entropy = -109.36754206 energy(sigma->0) = -109.35893509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6302201E-02 (-0.1500631E-05)
number of electron 53.9999982 magnetization 2.0855085
augmentation part 2.2701649 magnetization 0.1456432
Broyden mixing:
rms(total) = 0.10930E-02 rms(broyden)= 0.10929E-02
rms(prec ) = 0.11120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1803
14.4551 7.4027 4.6269 2.4103 2.4103 2.3198 1.6869 1.3276 1.3276 1.0404
0.8740 0.8740 0.9530 0.9530 0.6639 0.6639 0.7287 0.7287 0.6348 0.6348
0.6335 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.17283823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.81821782
PAW double counting = 3706.79354851 -3698.42354981
entropy T*S EENTRO = 0.01291152
eigenvalues EBANDS = -654.93169043
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.36093380 eV
energy without entropy = -109.37384532 energy(sigma->0) = -109.36523764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9216971E-02 (-0.2306278E-05)
number of electron 53.9999982 magnetization 2.0790577
augmentation part 2.2701682 magnetization 0.1391722
Broyden mixing:
rms(total) = 0.70886E-03 rms(broyden)= 0.70871E-03
rms(prec ) = 0.72243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2043
14.5680 7.7526 5.1803 2.9798 2.3354 2.3354 1.9248 1.4078 1.4078 0.8783
0.8783 0.9207 0.9207 0.9906 0.9537 0.6639 0.6639 0.7376 0.6926 0.6319
0.6319 0.6270 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.17447381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80996101
PAW double counting = 3706.65674389 -3698.28707034
entropy T*S EENTRO = 0.01291268
eigenvalues EBANDS = -654.93069102
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37015077 eV
energy without entropy = -109.38306345 energy(sigma->0) = -109.37445500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4869727E-02 (-0.1104717E-05)
number of electron 53.9999982 magnetization 2.0752014
augmentation part 2.2701651 magnetization 0.1353162
Broyden mixing:
rms(total) = 0.49536E-03 rms(broyden)= 0.49524E-03
rms(prec ) = 0.50423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2043
14.6324 8.0113 5.5530 3.3121 2.3129 2.3129 2.0011 1.2951 1.2951 1.2390
1.2390 0.8830 0.8830 0.9267 0.9267 0.6640 0.6640 0.7923 0.7923 0.6686
0.6303 0.6303 0.6186 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.16499376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80529499
PAW double counting = 3706.63384828 -3698.26419396
entropy T*S EENTRO = 0.01291232
eigenvalues EBANDS = -654.94035519
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37502050 eV
energy without entropy = -109.38793282 energy(sigma->0) = -109.37932460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2766703E-02 (-0.8400895E-06)
number of electron 53.9999982 magnetization 2.0720821
augmentation part 2.2701643 magnetization 0.1321817
Broyden mixing:
rms(total) = 0.34634E-03 rms(broyden)= 0.34624E-03
rms(prec ) = 0.35340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2445
14.7258 8.4594 6.1194 3.7178 2.4238 2.4238 2.1249 1.6271 1.4065 1.4065
1.1318 0.8833 0.8833 0.9174 0.9174 0.6641 0.6641 0.8600 0.8600 0.7328
0.6340 0.6340 0.6575 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.15095154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80231387
PAW double counting = 3706.68615334 -3698.31640015
entropy T*S EENTRO = 0.01291262
eigenvalues EBANDS = -654.95428216
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37778720 eV
energy without entropy = -109.39069982 energy(sigma->0) = -109.38209141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1696829E-02 (-0.1007496E-05)
number of electron 53.9999982 magnetization 2.0711637
augmentation part 2.2701620 magnetization 0.1312575
Broyden mixing:
rms(total) = 0.20012E-03 rms(broyden)= 0.19994E-03
rms(prec ) = 0.20667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2517
14.8023 8.9602 6.5351 4.0050 2.4896 2.4896 2.2363 1.7114 1.2998 1.2602
1.1508 1.1508 0.9045 0.9045 0.9214 0.9214 0.6641 0.6641 0.7965 0.7965
0.7142 0.6294 0.6294 0.6712 0.6180 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.14080751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.80042841
PAW double counting = 3706.75312327 -3698.38330762
entropy T*S EENTRO = 0.01291249
eigenvalues EBANDS = -654.96429989
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37948403 eV
energy without entropy = -109.39239652 energy(sigma->0) = -109.38378819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4196630E-03 (-0.2018951E-06)
number of electron 53.9999982 magnetization 2.0708947
augmentation part 2.2701619 magnetization 0.1309908
Broyden mixing:
rms(total) = 0.11968E-03 rms(broyden)= 0.11964E-03
rms(prec ) = 0.12474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2443
14.8267 9.3213 6.6495 4.2228 2.5412 2.5412 2.1264 1.8919 1.3226 1.3226
1.2062 1.2062 0.9967 0.9967 0.8948 0.8948 0.6641 0.6641 0.8591 0.8591
0.7359 0.7113 0.6343 0.6343 0.6299 0.6299 0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13771550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79992395
PAW double counting = 3706.76584287 -3698.39602895
entropy T*S EENTRO = 0.01291239
eigenvalues EBANDS = -654.96730527
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.37990369 eV
energy without entropy = -109.39281608 energy(sigma->0) = -109.38420782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2485319E-03 (-0.2080994E-06)
number of electron 53.9999982 magnetization 2.0707258
augmentation part 2.2701658 magnetization 0.1308248
Broyden mixing:
rms(total) = 0.77705E-04 rms(broyden)= 0.77617E-04
rms(prec ) = 0.81742E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2466
14.8415 9.6536 6.7337 4.4780 2.6477 2.6477 2.1248 2.1248 1.4881 1.4881
1.1667 1.1667 1.1655 0.9016 0.9016 0.9272 0.9272 0.6641 0.6641 0.8021
0.8021 0.7568 0.7025 0.6341 0.6341 0.6235 0.6235 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13494683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79959450
PAW double counting = 3706.75261660 -3698.38281292
entropy T*S EENTRO = 0.01291223
eigenvalues EBANDS = -654.96998264
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38015222 eV
energy without entropy = -109.39306446 energy(sigma->0) = -109.38445630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1600244E-03 (-0.1076800E-06)
number of electron 53.9999982 magnetization 2.0706172
augmentation part 2.2701595 magnetization 0.1307259
Broyden mixing:
rms(total) = 0.53511E-04 rms(broyden)= 0.53413E-04
rms(prec ) = 0.56835E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2321
14.8555 9.7998 6.8166 4.6239 2.8310 2.7086 2.2059 2.2059 1.5510 1.5510
1.1873 1.0923 1.0923 1.0239 1.0239 0.8985 0.8985 0.6641 0.6641 0.8642
0.8642 0.7532 0.7532 0.6315 0.6315 0.6519 0.6519 0.6152 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13290834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79938784
PAW double counting = 3706.74461772 -3698.37482293
entropy T*S EENTRO = 0.01291181
eigenvalues EBANDS = -654.97196517
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38031225 eV
energy without entropy = -109.39322406 energy(sigma->0) = -109.38461619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5326946E-04 (-0.5662834E-07)
number of electron 53.9999982 magnetization 2.0705768
augmentation part 2.2701582 magnetization 0.1306858
Broyden mixing:
rms(total) = 0.35076E-04 rms(broyden)= 0.35054E-04
rms(prec ) = 0.37140E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2229
14.8644 9.9047 6.8869 4.7627 3.2675 2.4883 2.4883 1.9681 1.9681 1.3534
1.3534 1.1985 1.1985 1.0528 0.8967 0.8967 0.9113 0.9113 0.6641 0.6641
0.8367 0.8367 0.7608 0.7608 0.6747 0.6315 0.6315 0.6164 0.6164 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13169352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79929827
PAW double counting = 3706.74673568 -3698.37694253
entropy T*S EENTRO = 0.01291180
eigenvalues EBANDS = -654.97314205
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38036552 eV
energy without entropy = -109.39327732 energy(sigma->0) = -109.38466945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1826331E-04 (-0.2263604E-07)
number of electron 53.9999982 magnetization 2.0705633
augmentation part 2.2701609 magnetization 0.1306692
Broyden mixing:
rms(total) = 0.21109E-04 rms(broyden)= 0.21080E-04
rms(prec ) = 0.22816E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2052
14.8667 9.9488 6.9086 4.8575 3.3948 2.5642 2.5642 1.9934 1.9934 1.4227
1.4227 1.1983 1.1983 1.0894 0.9423 0.9423 0.9126 0.9126 0.6641 0.6641
0.9227 0.9227 0.7888 0.7888 0.6990 0.6343 0.6343 0.6477 0.6119 0.6245
0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13108771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79925977
PAW double counting = 3706.74583830 -3698.37604107
entropy T*S EENTRO = 0.01291198
eigenvalues EBANDS = -654.97373188
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38038378 eV
energy without entropy = -109.39329576 energy(sigma->0) = -109.38468777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9301435E-05 (-0.1360201E-07)
number of electron 53.9999982 magnetization 2.0705633
augmentation part 2.2701609 magnetization 0.1306692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3206.36327428
-Hartree energ DENC = -5131.13082193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.79924565
PAW double counting = 3706.74431400 -3698.37451417
entropy T*S EENTRO = 0.01291205
eigenvalues EBANDS = -654.97399550
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.38039308 eV
energy without entropy = -109.39330513 energy(sigma->0) = -109.38469710
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.7125 2 -59.2978 3 -59.0897 4 -59.0648 5 -59.6364
6 -59.6532 7 -42.6637 8 -42.6073 9 -42.2811 10 -41.5758
11 -41.7888 12 -41.5603 13 -42.1702 14 -42.1464 15 -42.3616
16 -42.2635 17 -42.3476 18 -42.2009 19 -79.7528 20 -80.4264
21 -80.4690
E-fermi : -5.5983 XC(G=0): -0.2887 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8522 1.00000
2 -24.4175 1.00000
3 -23.5343 1.00000
4 -18.5707 1.00000
5 -16.8415 1.00000
6 -16.7925 1.00000
7 -16.1620 1.00000
8 -14.1701 1.00000
9 -12.8865 1.00000
10 -11.5468 1.00000
11 -11.2067 1.00000
12 -11.1890 1.00000
13 -10.9254 1.00000
14 -10.7855 1.00000
15 -10.7288 1.00000
16 -10.3744 1.00000
17 -9.8383 1.00000
18 -9.5649 1.00000
19 -9.2311 1.00000
20 -8.7300 1.00000
21 -7.8172 1.00000
22 -7.3113 1.00000
23 -6.8281 1.00000
24 -6.7657 1.00000
25 -6.5251 1.00000
26 -6.2369 1.00003
27 -6.2308 1.00004
28 -5.8515 1.03521
29 -2.1021 -0.00000
30 -1.7454 -0.00000
31 -0.6035 -0.00000
32 -0.3763 -0.00000
33 -0.3272 -0.00000
34 -0.1257 0.00000
35 0.0439 0.00000
36 0.0866 0.00000
37 0.1387 0.00000
38 0.1698 0.00000
39 0.2365 0.00000
40 0.2682 0.00000
41 0.3312 0.00000
42 0.3404 0.00000
43 0.3676 0.00000
44 0.4350 0.00000
45 0.4797 0.00000
46 0.4808 0.00000
47 0.5307 0.00000
48 0.5379 0.00000
49 0.5886 0.00000
50 0.6187 0.00000
51 0.6580 0.00000
52 0.6752 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6360 1.00000
2 -24.2227 1.00000
3 -23.2971 1.00000
4 -18.1974 1.00000
5 -16.8074 1.00000
6 -16.7530 1.00000
7 -16.1087 1.00000
8 -13.7068 1.00000
9 -12.6414 1.00000
10 -11.4295 1.00000
11 -11.1234 1.00000
12 -10.8740 1.00000
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14 -10.7303 1.00000
15 -10.6920 1.00000
16 -10.2979 1.00000
17 -9.5945 1.00000
18 -9.5082 1.00000
19 -9.1426 1.00000
20 -8.4531 1.00000
21 -7.5476 1.00000
22 -7.1246 1.00000
23 -6.6076 1.00000
24 -6.5192 1.00000
25 -6.4320 1.00000
26 -5.7412 0.96472
27 -4.8197 -0.00000
28 -3.5796 -0.00000
29 -1.5819 -0.00000
30 -1.3715 -0.00000
31 -0.5243 -0.00000
32 -0.2864 -0.00000
33 -0.2278 0.00000
34 -0.0389 0.00000
35 0.1232 0.00000
36 0.1618 0.00000
37 0.1704 0.00000
38 0.2604 0.00000
39 0.2730 0.00000
40 0.3135 0.00000
41 0.3517 0.00000
42 0.3924 0.00000
43 0.4185 0.00000
44 0.4604 0.00000
45 0.5067 0.00000
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47 0.5551 0.00000
48 0.5643 0.00000
49 0.6018 0.00000
50 0.6466 0.00000
51 0.6607 0.00000
52 0.6820 0.00000
--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.726 27.529 0.024 0.007 0.005 0.044 0.013 0.010
27.529 38.425 0.033 0.010 0.007 0.060 0.018 0.013
0.024 0.033 4.361 -0.000 0.002 8.138 -0.000 0.003
0.007 0.010 -0.000 4.365 0.000 -0.000 8.145 0.000
0.005 0.007 0.002 0.000 4.356 0.003 0.000 8.128
0.044 0.060 8.138 -0.000 0.003 15.194 -0.000 0.005
0.013 0.018 -0.000 8.145 0.000 -0.000 15.208 0.001
0.010 0.013 0.003 0.000 8.128 0.005 0.001 15.176
pseudopotential strength for first ion, spin component: 2
19.669 27.451 0.010 -0.005 0.001 0.019 -0.010 0.002
27.451 38.317 0.014 -0.007 0.002 0.026 -0.014 0.003
0.010 0.014 4.334 -0.005 -0.001 8.087 -0.009 -0.002
-0.005 -0.007 -0.005 4.338 -0.001 -0.009 8.095 -0.002
0.001 0.002 -0.001 -0.001 4.338 -0.002 -0.002 8.095
0.019 0.026 8.087 -0.009 -0.002 15.100 -0.016 -0.005
-0.010 -0.014 -0.009 8.095 -0.002 -0.016 15.114 -0.004
0.002 0.003 -0.002 -0.002 8.095 -0.005 -0.004 15.114
total augmentation occupancy for first ion, spin component: 1
5.601 -2.568 -1.526 -1.163 -0.464 0.559 0.397 0.169
-2.568 1.624 1.103 0.875 0.329 -0.328 -0.242 -0.100
-1.526 1.103 2.734 0.242 -0.122 -0.724 -0.054 0.054
-1.163 0.875 0.242 1.688 -0.130 -0.047 -0.370 0.056
-0.464 0.329 -0.122 -0.130 3.674 0.055 0.054 -1.099
0.559 -0.328 -0.724 -0.047 0.055 0.221 0.018 -0.018
0.397 -0.242 -0.054 -0.370 0.054 0.018 0.095 -0.020
0.169 -0.100 0.054 0.056 -1.099 -0.018 -0.020 0.353
total augmentation occupancy for first ion, spin component: 2
0.416 -0.238 0.017 -0.002 0.000 -0.013 -0.005 -0.001
-0.238 0.219 0.190 0.193 0.057 -0.018 -0.023 -0.007
0.017 0.190 0.341 0.271 0.078 -0.048 -0.028 -0.004
-0.002 0.193 0.271 0.291 0.069 -0.025 -0.042 -0.005
0.000 0.057 0.078 0.069 0.089 -0.004 -0.006 -0.039
-0.013 -0.018 -0.048 -0.025 -0.004 0.008 0.002 -0.001
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-0.001 -0.007 -0.004 -0.005 -0.039 -0.001 -0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1617.79880 1415.02219 173.54190 144.83532 -270.29696 -266.33935
Hartree 2135.47648 1955.34918 1040.30557 68.29770 -236.96484 -230.02391
E(xc) -211.99333 -211.82315 -212.88339 0.37578 -0.06729 0.04436
Local -4311.39924 -3929.97276 -1794.20354 -205.11155 506.06195 496.44482
n-local -82.91769 -84.92272 -91.55920 1.06205 1.07630 -2.47833
augment 11.91519 12.47569 14.96586 -0.51753 -0.47595 0.67984
Kinetic 829.32161 832.76574 865.46674 -12.31910 -3.58191 2.67725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8540093 -10.1616788 -3.4219214 -3.3773275 -4.2486948 1.0046831
in kB -1.4491706 -1.3567343 -0.4568771 -0.4509231 -0.5672635 0.1341400
external PRESSURE = -1.0875940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.682E+02 -.119E+03 -.920E+02 0.675E+02 0.116E+03 0.929E+02 -.281E+00 -.258E+01 -.340E+01 -.855E-05 0.380E-04 -.415E-05
0.552E+02 0.110E+03 -.156E+02 -.556E+02 -.110E+03 0.179E+02 0.279E+01 0.418E+01 -.248E+01 0.243E-04 0.280E-05 -.256E-04
-.303E+02 -.675E+02 -.166E+02 0.307E+02 0.655E+02 0.159E+02 -.210E+01 -.205E+01 0.107E+01 0.301E-04 0.874E-05 -.172E-04
0.131E+03 0.124E+03 -.108E+03 -.135E+03 -.125E+03 0.109E+03 0.533E+01 0.692E+00 -.216E+01 -.627E-04 0.121E-04 0.360E-04
-.155E+03 -.105E+03 0.357E+02 0.159E+03 0.108E+03 -.368E+02 -.395E+01 -.403E+01 0.105E+01 -.218E-04 0.114E-04 0.714E-05
0.101E+03 -.173E+03 -.117E+01 -.102E+03 0.176E+03 0.124E+01 0.212E+01 -.485E+01 -.489E+00 -.120E-04 -.773E-05 0.393E-05
0.271E+02 0.161E+02 0.472E+02 -.299E+02 -.175E+02 -.522E+02 0.224E+01 0.752E+00 0.515E+01 0.935E-05 0.229E-05 -.876E-06
0.847E+01 -.499E+02 0.291E+02 -.945E+01 0.545E+02 -.324E+02 0.105E+01 -.455E+01 0.322E+01 0.695E-05 0.978E-06 -.384E-05
-.315E+02 -.918E+01 -.441E+02 0.346E+02 0.968E+01 0.483E+02 -.332E+01 -.256E+00 -.446E+01 0.709E-05 0.126E-05 -.119E-05
0.149E+02 0.702E+02 -.448E+02 -.147E+02 -.756E+02 0.478E+02 -.118E-01 0.500E+01 -.291E+01 -.116E-04 -.290E-04 0.232E-04
0.287E+02 -.231E+02 -.707E+02 -.298E+02 0.274E+02 0.746E+02 0.748E+00 -.434E+01 -.365E+01 -.136E-04 0.327E-04 0.249E-04
0.716E+02 0.292E+02 0.286E+02 -.761E+02 -.291E+02 -.326E+02 0.435E+01 -.581E-01 0.382E+01 -.400E-04 0.414E-05 -.204E-04
-.803E+02 0.788E+01 0.423E+01 0.861E+02 -.995E+01 -.419E+01 -.556E+01 0.179E+01 -.400E-02 -.218E-04 0.922E-05 -.723E-06
-.120E+02 -.430E+02 0.630E+02 0.108E+02 0.458E+02 -.684E+02 0.115E+01 -.263E+01 0.504E+01 0.118E-05 -.917E-05 0.213E-04
-.205E+02 -.574E+02 -.441E+02 0.199E+02 0.614E+02 0.486E+02 0.749E+00 -.367E+01 -.434E+01 -.336E-05 -.178E-04 -.197E-04
0.773E+02 -.232E+02 0.447E+01 -.834E+02 0.231E+02 -.488E+01 0.581E+01 -.135E+00 0.346E+00 0.100E-04 -.129E-05 0.179E-05
-.438E+00 -.499E+02 -.607E+02 0.201E+01 0.521E+02 0.662E+02 -.161E+01 -.193E+01 -.519E+01 -.928E-05 -.874E-05 -.154E-04
-.783E+01 -.624E+02 0.475E+02 0.100E+02 0.660E+02 -.518E+02 -.219E+01 -.337E+01 0.410E+01 -.998E-05 -.107E-04 0.109E-04
-.103E+03 0.233E+03 0.243E+02 0.125E+03 -.251E+03 -.420E+02 -.226E+02 0.200E+02 0.199E+02 0.131E-03 0.913E-04 -.855E-04
-.137E+03 0.129E+03 0.669E+02 0.136E+03 -.163E+03 -.728E+02 0.520E+00 0.372E+02 0.674E+01 -.225E-04 0.135E-03 0.378E-04
0.135E+03 -.633E+01 0.115E+03 -.145E+03 -.239E+02 -.125E+03 0.119E+02 0.338E+02 0.103E+02 -.370E-04 0.111E-03 0.374E-06
-----------------------------------------------------------------------------------------------
0.291E+01 -.689E+02 -.317E+02 0.568E-13 0.146E-12 0.853E-13 -.290E+01 0.689E+02 0.317E+02 -.543E-04 0.377E-03 -.273E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -1.005133 -5.559273 -2.504717
23.49411 9.81613 9.39888 2.393615 4.411445 -0.170039
24.18115 11.02679 9.64776 -1.740111 -4.070743 0.367173
4.67563 7.91985 11.37009 1.498134 -0.252889 -0.482299
8.87900 10.46011 9.70171 -0.743090 -1.034690 0.001796
4.22472 11.37261 10.30784 0.389947 -1.063066 -0.422355
23.04316 9.65497 8.41659 -0.513437 -0.642101 0.153430
23.98661 11.90377 9.02725 0.071579 0.052580 -0.110747
24.83794 11.09980 10.53001 -0.211618 0.250233 -0.239548
4.68474 6.97851 11.91702 0.262439 -0.408816 0.101627
4.54537 8.74628 12.07153 -0.296318 -0.083944 0.225931
3.85115 7.91867 10.65599 -0.148716 -0.005337 -0.215618
9.91339 10.12236 9.70481 0.233877 -0.280266 0.034869
8.66056 10.96002 8.75947 0.007476 0.186280 -0.341530
8.72112 11.15540 10.52664 0.171399 0.354883 0.225758
3.13858 11.38956 10.24371 -0.328286 -0.179952 -0.056710
4.53741 11.73186 11.28728 -0.037242 0.270694 0.339621
4.64588 12.01632 9.53308 -0.015658 0.254750 -0.198506
5.97871 8.09179 10.63755 -0.648534 1.274006 2.212448
7.96549 9.28858 9.86423 -0.964614 2.943781 0.796992
4.71342 9.97175 10.11826 1.624289 3.582426 0.282423
-----------------------------------------------------------------------------------
total drift: 0.009645 0.021467 -0.005445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.3803930820 eV
energy without entropy= -109.3933051334 energy(sigma->0) = -109.38469710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1053437E+02 (-0.7932324E+02)
number of electron 53.9999970 magnetization 2.0658175
augmentation part 2.5238363 magnetization 0.1485523
free energy = -0.988460154914E+02 energy without entropy= -0.988589166385E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5270953E+01 (-0.4200774E+01)
number of electron 53.9999971 magnetization 2.0621198
augmentation part 2.6623335 magnetization 0.1252603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
0.7961
free energy = -0.104116968008E+03 energy without entropy= -0.104129870891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.7404285E+00 (-0.2670887E+00)
number of electron 53.9999971 magnetization 2.0563816
augmentation part 2.5752592 magnetization 0.1210530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
0.9883 0.9883
free energy = -0.103376539521E+03 energy without entropy= -0.103389133864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.7071929E-01 (-0.1144326E+00)
number of electron 53.9999972 magnetization 2.0527370
augmentation part 2.5453895 magnetization 0.1096982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
1.4217 0.9873 0.6535
free energy = -0.103305820229E+03 energy without entropy= -0.103317725366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9653711E-01 (-0.1005266E-01)
number of electron 53.9999972 magnetization 2.0478230
augmentation part 2.5447356 magnetization 0.1065698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
1.6012 1.1741 0.8948 0.6288
free energy = -0.103402357341E+03 energy without entropy= -0.103415239206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6750633E-01 (-0.3723302E-02)
number of electron 53.9999971 magnetization 2.0443579
augmentation part 2.5493204 magnetization 0.1031973
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
1.9503 1.2115 0.8736 0.7602 0.6147
free energy = -0.103469863673E+03 energy without entropy= -0.103481513228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2895829E-01 (-0.8155114E-03)
number of electron 53.9999971 magnetization 2.0408619
augmentation part 2.5491925 magnetization 0.0994536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.1947 1.1361 0.9731 0.9731 0.7164 0.6083
free energy = -0.103498821967E+03 energy without entropy= -0.103510563633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2473513E-01 (-0.3644110E-03)
number of electron 53.9999972 magnetization 2.0378674
augmentation part 2.5478786 magnetization 0.0970607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
2.2529 1.1225 0.9156 0.9156 0.8234 0.8234 0.6183
free energy = -0.103523557101E+03 energy without entropy= -0.103535820420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1651149E-01 (-0.1022771E-03)
number of electron 53.9999972 magnetization 2.0337951
augmentation part 2.5476470 magnetization 0.0930401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.4114 1.5961 1.1426 1.0604 0.7549 0.7549 0.6148 0.6858
free energy = -0.103540068587E+03 energy without entropy= -0.103552111739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1787575E-01 (-0.8081760E-04)
number of electron 53.9999972 magnetization 2.0294671
augmentation part 2.5475253 magnetization 0.0886376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.5831 2.0102 1.0744 1.0744 0.7925 0.7925 0.8755 0.6109 0.6732
free energy = -0.103557944335E+03 energy without entropy= -0.103569864438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1328467E-01 (-0.6822201E-04)
number of electron 53.9999972 magnetization 2.0244649
augmentation part 2.5480315 magnetization 0.0836374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.8870 2.1544 1.1952 1.1952 0.7638 0.7638 0.8773 0.8773 0.6584 0.6150
free energy = -0.103571229010E+03 energy without entropy= -0.103583225184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9831400E-02 (-0.5980057E-04)
number of electron 53.9999972 magnetization 2.0205259
augmentation part 2.5484286 magnetization 0.0796021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
3.3325 2.2763 1.6258 1.0718 1.0718 0.7693 0.7693 0.9389 0.7442 0.6134
0.6543
free energy = -0.103581060410E+03 energy without entropy= -0.103593020634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4838465E-02 (-0.2540251E-04)
number of electron 53.9999972 magnetization 2.0164134
augmentation part 2.5483197 magnetization 0.0754615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
3.8735 2.5562 1.7834 1.1923 1.1923 0.9577 0.9577 0.7615 0.7615 0.7162
0.6246 0.6246
free energy = -0.103585898875E+03 energy without entropy= -0.103597839168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3041294E-02 (-0.1935251E-04)
number of electron 53.9999972 magnetization 2.0137706
augmentation part 2.5481715 magnetization 0.0728161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
5.1092 2.6874 1.9566 1.0817 1.0817 1.1263 1.1263 0.7631 0.7631 0.8132
0.6899 0.6186 0.6186
free energy = -0.103588940168E+03 energy without entropy= -0.103600881067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1120857E-02 (-0.7426986E-05)
number of electron 53.9999972 magnetization 2.0114066
augmentation part 2.5482515 magnetization 0.0704303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
5.7423 2.6567 2.0982 1.1941 1.1941 1.1062 1.1062 0.7648 0.7648 0.9059
0.8186 0.6137 0.6590 0.6331
free energy = -0.103590061025E+03 energy without entropy= -0.103602012067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7602666E-03 (-0.3652032E-05)
number of electron 53.9999972 magnetization 2.0086914
augmentation part 2.5483209 magnetization 0.0677089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
6.4856 2.5646 2.5646 1.7481 1.2821 1.0787 1.0787 0.7657 0.7657 0.9624
0.9624 0.7519 0.6137 0.6393 0.6393
free energy = -0.103590821291E+03 energy without entropy= -0.103602778601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6365486E-03 (-0.3325851E-05)
number of electron 53.9999972 magnetization 2.0072501
augmentation part 2.5483196 magnetization 0.0662645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
7.1058 3.2546 2.6207 1.9996 1.0679 1.0679 1.1363 1.1363 0.7664 0.7664
0.9118 0.9118 0.7438 0.6464 0.6133 0.6243
free energy = -0.103591457840E+03 energy without entropy= -0.103603411017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2536245E-03 (-0.8075081E-06)
number of electron 53.9999972 magnetization 2.0059524
augmentation part 2.5483028 magnetization 0.0649676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
7.5850 3.7440 2.5390 2.1272 1.2725 1.2725 1.1345 1.1345 0.7663 0.7663
0.9472 0.9472 0.7740 0.7361 0.6401 0.6111 0.6274
free energy = -0.103591711464E+03 energy without entropy= -0.103603663837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1826624E-03 (-0.4097014E-06)
number of electron 53.9999972 magnetization 2.0051175
augmentation part 2.5482759 magnetization 0.0641368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
7.8695 3.9922 2.5474 2.1751 1.5575 1.2902 1.0833 1.0833 1.0106 1.0106
0.7663 0.7663 0.8216 0.8216 0.6815 0.6127 0.6315 0.6315
free energy = -0.103591894127E+03 energy without entropy= -0.103603847063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1008976E-03 (-0.1248881E-06)
number of electron 53.9999972 magnetization 2.0038844
augmentation part 2.5482764 magnetization 0.0629043
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
8.1751 4.5198 2.5143 2.5143 2.1009 1.1679 1.1679 1.1629 1.1629 1.1122
0.7662 0.7662 0.9181 0.9181 0.7578 0.6757 0.6116 0.6301 0.6301
free energy = -0.103591995025E+03 energy without entropy= -0.103603948897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1186320E-03 (-0.2066980E-06)
number of electron 53.9999972 magnetization 2.0034297
augmentation part 2.5482965 magnetization 0.0624500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
8.4842 4.9986 2.7652 2.7652 2.0243 1.1309 1.1309 1.2590 0.7661 0.7661
1.0354 1.0354 1.0044 0.9012 0.9012 0.7339 0.6567 0.6129 0.6292 0.6292
free energy = -0.103592113657E+03 energy without entropy= -0.103604067491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3484252E-04 (-0.4539952E-07)
number of electron 53.9999972 magnetization 2.0028610
augmentation part 2.5482951 magnetization 0.0618820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7323
8.6970 5.4041 2.9399 2.7228 1.9834 1.2400 1.2400 1.2366 1.2366 1.1165
1.1165 0.7661 0.7661 0.9308 0.9308 0.7973 0.7341 0.6547 0.6128 0.6260
0.6260
free energy = -0.103592148499E+03 energy without entropy= -0.103604101919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3990418E-04 (-0.3929374E-07)
number of electron 53.9999972 magnetization 2.0023609
augmentation part 2.5482844 magnetization 0.0613820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
8.9519 5.9030 3.2724 2.6185 2.1212 1.8111 1.1326 1.1326 1.3009 1.0528
1.0528 0.7661 0.7661 0.9874 0.9874 0.8399 0.8121 0.7119 0.6542 0.6125
0.6263 0.6263
free energy = -0.103592188403E+03 energy without entropy= -0.103604141936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3003255E-04 (-0.2046335E-07)
number of electron 53.9999972 magnetization 2.0019148
augmentation part 2.5482878 magnetization 0.0609362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
9.1527 6.2945 3.6284 2.5708 2.4397 1.9426 1.1387 1.1387 1.2297 1.1083
1.1083 1.0711 1.0711 0.7662 0.7662 0.8544 0.8544 0.8014 0.7106 0.6437
0.6137 0.6217 0.6334
free energy = -0.103592218436E+03 energy without entropy= -0.103604171840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2601618E-04 (-0.1538202E-07)
number of electron 53.9999972 magnetization 2.0015775
augmentation part 2.5482930 magnetization 0.0605994
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
9.4801 6.6874 4.0449 2.6044 2.6044 1.9320 1.4294 1.1177 1.1177 1.0777
1.0777 1.1440 1.1440 0.7662 0.7662 0.9303 0.9303 0.7775 0.7775 0.6913
0.6514 0.6121 0.6234 0.6234
free energy = -0.103592244452E+03 energy without entropy= -0.103604197819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1920320E-04 (-0.5742070E-08)
number of electron 53.9999972 magnetization 2.0013118
augmentation part 2.5482916 magnetization 0.0603342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
9.6888 6.8958 4.2676 2.6626 2.6626 1.8704 1.7580 1.0650 1.0650 1.1116
1.1116 1.1335 1.1335 0.7662 0.7662 0.9353 0.9353 0.8919 0.8267 0.7354
0.6784 0.6449 0.6125 0.6256 0.6256
free energy = -0.103592263655E+03 energy without entropy= -0.103604217185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1426622E-04 (-0.3885124E-08)
number of electron 53.9999972 magnetization 2.0009411
augmentation part 2.5482890 magnetization 0.0599640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
9.9858 7.3406 4.7075 2.9822 2.6518 2.0315 1.6259 1.5072 1.0953 1.0953
1.1189 1.1189 1.1816 1.1816 0.7662 0.7662 0.9746 0.9746 0.8030 0.8030
0.7255 0.6596 0.6121 0.6249 0.6249 0.6404
free energy = -0.103592277921E+03 energy without entropy= -0.103604231467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1820985E-04 (-0.3275970E-08)
number of electron 53.9999972 magnetization 2.0007124
augmentation part 2.5482898 magnetization 0.0597355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
10.2849 7.6583 5.0163 3.2742 2.5716 2.3091 1.7500 1.5623 1.0632 1.0632
1.1216 1.1216 1.1332 1.1332 0.7661 0.7661 0.9475 0.9475 0.8771 0.8283
0.8283 0.7204 0.6555 0.6406 0.6121 0.6210 0.6210
free energy = -0.103592296131E+03 energy without entropy= -0.103604249649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1015388E-04 (-0.1491195E-08)
number of electron 53.9999972 magnetization 2.0004866
augmentation part 2.5482895 magnetization 0.0595099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
10.7101 7.9883 5.3923 3.5731 2.5306 2.5306 1.8001 1.5825 1.0822 1.0822
1.2279 1.2279 1.1420 1.1420 0.7661 0.7661 1.0379 1.0379 0.8895 0.8895
0.7751 0.7751 0.6935 0.6556 0.6257 0.6257 0.6125 0.6125
free energy = -0.103592306285E+03 energy without entropy= -0.103604259761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8874904E-05 (-0.1354313E-08)
number of electron 53.9999972 magnetization 2.0004866
augmentation part 2.5482895 magnetization 0.0595099
free energy = -0.103592315160E+03 energy without entropy= -0.103604268658E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.2774 2 -59.1336 3 -59.3575 4 -59.6603 5 -59.7984
6 -59.4568 7 -42.0806 8 -41.5699 9 -42.2095 10 -41.6767
11 -41.5047 12 -41.3113 13 -41.8370 14 -41.6819 15 -41.5516
16 -41.5468 17 -41.1907 18 -41.3725 19 -81.0659 20 -80.9800
21 -80.5451
E-fermi : -4.4250 XC(G=0): -0.2765 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7571 1.00000
2 -25.9162 1.00000
3 -25.7419 1.00000
4 -20.3858 1.00000
5 -17.3701 1.00000
6 -16.4480 1.00000
7 -16.3238 1.00000
8 -13.5403 1.00000
9 -13.0914 1.00000
10 -12.5002 1.00000
11 -12.0890 1.00000
12 -11.6782 1.00000
13 -11.4821 1.00000
14 -11.2884 1.00000
15 -10.9966 1.00000
16 -10.9697 1.00000
17 -10.7279 1.00000
18 -10.5474 1.00000
19 -10.2542 1.00000
20 -8.7820 1.00000
21 -7.9975 1.00000
22 -7.5710 1.00000
23 -7.4211 1.00000
24 -6.9692 1.00000
25 -6.7809 1.00000
26 -6.2667 1.00000
27 -4.6156 1.01955
28 -4.5779 0.98045
29 -0.9249 -0.00000
30 -0.5853 -0.00000
31 -0.4502 -0.00000
32 -0.2561 -0.00000
33 -0.1734 -0.00000
34 -0.0840 -0.00000
35 0.0809 -0.00000
36 0.1524 -0.00000
37 0.2012 -0.00000
38 0.2444 -0.00000
39 0.2774 -0.00000
40 0.3175 -0.00000
41 0.3339 -0.00000
42 0.3584 -0.00000
43 0.4364 -0.00000
44 0.4563 -0.00000
45 0.4770 -0.00000
46 0.4993 -0.00000
47 0.5365 -0.00000
48 0.5410 -0.00000
49 0.5737 -0.00000
50 0.6368 -0.00000
51 0.6481 -0.00000
52 0.6631 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6775 1.00000
2 -25.7847 1.00000
3 -25.6096 1.00000
4 -20.0691 1.00000
5 -17.3264 1.00000
6 -16.4149 1.00000
7 -16.2659 1.00000
8 -13.4307 1.00000
9 -12.7249 1.00000
10 -12.4280 1.00000
11 -11.9834 1.00000
12 -11.3619 1.00000
13 -11.2494 1.00000
14 -11.2184 1.00000
15 -10.9708 1.00000
16 -10.9119 1.00000
17 -10.6830 1.00000
18 -10.2259 1.00000
19 -9.9135 1.00000
20 -8.6384 1.00000
21 -7.8080 1.00000
22 -7.4734 1.00000
23 -7.3387 1.00000
24 -6.7795 1.00000
25 -6.7086 1.00000
26 -6.2056 1.00000
27 -3.0048 -0.00000
28 -2.9142 -0.00000
29 -0.5628 -0.00000
30 -0.3644 -0.00000
31 -0.2422 -0.00000
32 -0.1620 -0.00000
33 -0.0040 -0.00000
34 0.0600 -0.00000
35 0.2123 -0.00000
36 0.2824 -0.00000
37 0.3317 -0.00000
38 0.3566 -0.00000
39 0.3980 -0.00000
40 0.4149 -0.00000
41 0.4463 -0.00000
42 0.4891 -0.00000
43 0.5357 -0.00000
44 0.5548 -0.00000
45 0.5674 -0.00000
46 0.6154 -0.00000
47 0.6333 -0.00000
48 0.6404 -0.00000
49 0.6949 -0.00000
50 0.7308 -0.00000
51 0.7415 -0.00000
52 0.7678 -0.00000
--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.731 27.535 -0.002 -0.007 0.003 -0.003 -0.013 0.005
27.535 38.432 -0.002 -0.010 0.004 -0.004 -0.019 0.007
-0.002 -0.002 4.382 0.001 0.003 8.176 0.001 0.006
-0.007 -0.010 0.001 4.379 -0.000 0.001 8.170 -0.001
0.003 0.004 0.003 -0.000 4.372 0.006 -0.001 8.156
-0.003 -0.004 8.176 0.001 0.006 15.262 0.002 0.011
-0.013 -0.019 0.001 8.170 -0.001 0.002 15.253 -0.001
0.005 0.007 0.006 -0.001 8.156 0.011 -0.001 15.226
pseudopotential strength for first ion, spin component: 2
19.662 27.440 -0.016 -0.025 -0.002 -0.030 -0.048 -0.003
27.440 38.301 -0.022 -0.035 -0.002 -0.042 -0.066 -0.004
-0.016 -0.022 4.353 -0.006 0.001 8.121 -0.011 0.002
-0.025 -0.035 -0.006 4.344 -0.003 -0.011 8.105 -0.005
-0.002 -0.002 0.001 -0.003 4.351 0.002 -0.005 8.118
-0.030 -0.042 8.121 -0.011 0.002 15.160 -0.019 0.003
-0.048 -0.066 -0.011 8.105 -0.005 -0.019 15.132 -0.010
-0.003 -0.004 0.002 -0.005 8.118 0.003 -0.010 15.156
total augmentation occupancy for first ion, spin component: 1
11.140 -5.936 -4.170 -1.107 -0.699 1.572 0.347 0.268
-5.936 3.517 2.651 0.837 0.439 -0.926 -0.215 -0.156
-4.170 2.651 6.303 -0.571 0.605 -2.051 0.249 -0.205
-1.107 0.837 -0.571 2.468 -0.700 0.253 -0.623 0.274
-0.699 0.439 0.605 -0.700 5.954 -0.204 0.273 -1.973
1.572 -0.926 -2.051 0.253 -0.204 0.715 -0.091 0.080
0.347 -0.215 0.249 -0.623 0.273 -0.091 0.177 -0.103
0.268 -0.156 -0.205 0.274 -1.973 0.080 -0.103 0.678
total augmentation occupancy for first ion, spin component: 2
0.614 -0.430 -0.055 -0.019 -0.002 -0.007 -0.023 -0.007
-0.430 0.413 0.231 0.228 0.052 -0.014 -0.008 0.001
-0.055 0.231 0.361 0.255 0.073 -0.057 -0.012 -0.005
-0.019 0.228 0.255 0.373 0.058 -0.009 -0.049 0.002
-0.002 0.052 0.073 0.058 0.126 -0.006 0.000 -0.051
-0.007 -0.014 -0.057 -0.009 -0.006 0.016 -0.003 0.000
-0.023 -0.008 -0.012 -0.049 0.000 -0.003 0.009 -0.003
-0.007 0.001 -0.005 0.002 -0.051 0.000 -0.003 0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1752.20666 1516.51794 143.74987 205.48830 -314.62264 -303.33136
Hartree 2212.24202 1995.34902 1096.62140 65.84277 -272.10836 -234.69788
E(xc) -216.20437 -216.39158 -217.27825 0.34618 -0.02656 0.08671
Local -4509.80438 -4038.01850 -1840.38837 -235.82463 594.84873 537.40156
n-local -89.02267 -89.62467 -98.34287 3.29679 -1.52024 -2.59853
augment 12.64220 13.16749 16.37199 -1.05236 -0.07041 0.77652
Kinetic 844.15852 866.18513 894.65678 -13.45868 3.93145 5.28971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.1621174 48.1289754 -3.6653066 24.6383684 10.4319525 2.9267273
in kB 0.9562485 6.4259294 -0.4893726 3.2895863 1.3928198 0.3907613
external PRESSURE = 2.2976018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.697E+02 -.112E+03 -.565E+02 0.684E+02 0.109E+03 0.616E+02 0.187E+01 0.879E+01 -.540E+01 0.233E-04 -.849E-05 -.110E-04
0.983E+02 0.165E+03 0.297E+02 -.122E+03 -.206E+03 -.422E+02 -.458E+01 -.402E+01 -.654E+01 0.494E-05 0.101E-04 -.139E-06
-.680E+02 -.127E+03 -.496E+02 0.918E+02 0.165E+03 0.623E+02 0.427E+01 0.806E+01 0.355E+01 0.467E-05 0.653E-05 0.127E-06
0.158E+03 0.139E+03 -.109E+03 -.167E+03 -.141E+03 0.113E+03 0.588E+01 0.175E+01 -.253E+01 0.144E-04 0.234E-05 -.754E-05
-.184E+03 -.113E+03 0.452E+02 0.190E+03 0.120E+03 -.464E+02 -.492E+01 -.393E+01 0.137E+01 -.172E-04 -.297E-04 0.272E-05
0.132E+03 -.204E+03 -.466E+01 -.136E+03 0.214E+03 0.607E+01 0.297E+01 -.466E+01 -.289E+00 -.439E-05 0.138E-04 -.414E-05
0.295E+02 0.233E+02 0.415E+02 -.303E+02 -.242E+02 -.421E+02 0.199E+01 0.138E+01 0.344E+01 0.104E-05 0.237E-05 -.127E-05
0.378E+01 -.482E+02 0.236E+02 -.377E+01 0.497E+02 -.244E+02 0.343E+00 -.261E+01 0.163E+01 0.312E-06 0.214E-05 -.172E-05
-.329E+02 -.169E+02 -.416E+02 0.350E+02 0.178E+02 0.441E+02 -.287E+01 -.106E+01 -.332E+01 0.947E-06 0.329E-06 0.616E-06
0.178E+02 0.701E+02 -.445E+02 -.177E+02 -.746E+02 0.471E+02 0.414E+00 0.463E+01 -.289E+01 0.929E-06 -.138E-05 0.173E-05
0.340E+02 -.213E+02 -.697E+02 -.352E+02 0.243E+02 0.727E+02 0.108E+01 -.378E+01 -.330E+01 0.598E-06 0.221E-05 0.238E-05
0.715E+02 0.276E+02 0.270E+02 -.744E+02 -.276E+02 -.295E+02 0.403E+01 -.119E+00 0.300E+01 -.188E-05 0.595E-06 -.278E-05
-.797E+02 0.665E+01 0.441E+01 0.841E+02 -.836E+01 -.437E+01 -.516E+01 0.123E+01 -.925E-02 -.115E-05 -.223E-05 0.409E-06
-.149E+02 -.439E+02 0.620E+02 0.143E+02 0.462E+02 -.661E+02 0.814E+00 -.265E+01 0.445E+01 -.346E-06 -.169E-05 0.615E-06
-.234E+02 -.584E+02 -.425E+02 0.233E+02 0.615E+02 0.456E+02 0.504E+00 -.338E+01 -.373E+01 0.195E-06 -.535E-06 0.869E-06
0.772E+02 -.241E+02 0.361E+01 -.819E+02 0.240E+02 -.391E+01 0.521E+01 -.471E+00 0.177E+00 -.492E-05 0.216E-05 -.614E-06
0.190E+01 -.518E+02 -.603E+02 -.103E+01 0.538E+02 0.641E+02 -.130E+01 -.184E+01 -.444E+01 0.803E-06 0.586E-05 0.487E-05
-.564E+01 -.657E+02 0.467E+02 0.716E+01 0.693E+02 -.501E+02 -.195E+01 -.333E+01 0.363E+01 0.157E-05 0.575E-05 -.295E-05
-.113E+03 0.246E+03 0.107E+02 0.137E+03 -.277E+03 -.243E+02 -.243E+02 0.257E+02 0.135E+02 0.318E-04 -.481E-05 -.134E-04
-.129E+03 0.119E+03 0.595E+02 0.128E+03 -.155E+03 -.642E+02 -.463E+00 0.341E+02 0.442E+01 0.145E-04 -.151E-04 -.135E-04
0.105E+03 0.307E+01 0.108E+03 -.109E+03 -.404E+02 -.119E+03 0.727E+01 0.334E+02 0.966E+01 0.589E-05 -.171E-04 -.184E-04
-----------------------------------------------------------------------------------------------
0.888E+01 -.871E+02 -.163E+02 -.142E-13 -.142E-13 0.142E-13 -.887E+01 0.871E+02 0.163E+02 0.759E-04 -.268E-04 -.632E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39878 9.59274 10.58045 0.574468 4.991447 -0.327255
23.60959 10.02895 9.39067 -28.713325 -45.879736 -19.079815
24.09721 10.83040 9.66548 28.043567 46.710328 16.186456
4.74791 7.90765 11.34682 -3.405898 -0.043394 1.548936
8.84315 10.41019 9.70179 1.136035 3.153356 0.160779
4.24353 11.32133 10.28747 -0.774963 4.923953 1.113151
23.01839 9.62399 8.42399 1.124023 0.491064 2.835607
23.99007 11.90630 9.02190 0.361072 -1.121334 0.841579
24.82773 11.11187 10.51846 -0.815269 -0.199027 -0.800453
4.69740 6.95879 11.92193 0.498605 0.101572 -0.326971
4.53108 8.74223 12.08243 -0.109275 -0.778225 -0.282136
3.84397 7.91841 10.64559 1.133320 -0.091259 0.416426
9.92467 10.10884 9.70649 -0.820896 -0.477157 0.032944
8.66092 10.96900 8.74299 0.183819 -0.334604 0.392580
8.72939 11.17252 10.53753 0.395886 -0.256922 -0.666132
3.12274 11.38088 10.24097 0.503008 -0.563671 -0.121410
4.53562 11.74492 11.30366 -0.433853 0.138337 -0.642021
4.64512 12.02861 9.52350 -0.426672 0.295423 0.173574
5.94743 8.15325 10.74429 0.429391 -5.240260 -0.141888
7.91895 9.43060 9.90268 -1.558368 -1.837135 -0.296974
4.79178 10.14458 10.13188 2.675327 -3.982757 -1.016975
-----------------------------------------------------------------------------------
total drift: 0.003204 -0.004961 0.047818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -103.5923151600 eV
energy without entropy= -103.6042686585 energy(sigma->0) = -103.59629966
d Force =-0.1069136E+02[-0.274E+02, 0.597E+01] d Energy =-0.5788078E+01-0.490E+01
d Force =-0.2096435E+03[-0.235E+03,-0.184E+03] d Ewald =-0.2061116E+03-0.353E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 5.788078 1 .order 10.691361 -5.970701 27.353424
(g-gl).g = 0.597E+01 g.g = 0.597E+01 gl.gl = 0.000E+00
g(Force) = 0.597E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.17917 (harmonic = 0.17917) maximal distance =0.03813104
next E = -109.915280 (d E = -0.53489)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5994811E+01 (-0.5581393E+02)
number of electron 53.9999940 magnetization 2.0003377
augmentation part 2.3356526 magnetization 0.0711469
free energy = -0.109587117038E+03 energy without entropy= -0.109593317844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7105402E+00 (-0.2636284E+01)
number of electron 53.9999940 magnetization 2.0002199
augmentation part 2.3510825 magnetization 0.0835502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
0.7638
free energy = -0.110297657214E+03 energy without entropy= -0.110305752225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1612833E+00 (-0.1610721E+00)
number of electron 53.9999940 magnetization 1.9999448
augmentation part 2.3362388 magnetization 0.0923262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
0.9154 0.9154
free energy = -0.110136373901E+03 energy without entropy= -0.110143218816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.5739782E-02 (-0.2827688E-01)
number of electron 53.9999941 magnetization 1.9986440
augmentation part 2.3141445 magnetization 0.1055673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
1.4650 1.4650 0.6903
free energy = -0.110130634119E+03 energy without entropy= -0.110140911512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2989465E-01 (-0.1065735E-01)
number of electron 53.9999941 magnetization 1.9965045
augmentation part 2.3122782 magnetization 0.1194664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.2297 1.0823 0.9022 0.6944
free energy = -0.110160528772E+03 energy without entropy= -0.110173947350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2535710E-01 (-0.5039844E-02)
number of electron 53.9999941 magnetization 1.9950122
augmentation part 2.3128957 magnetization 0.1228831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.3125 1.0263 1.0263 0.8219 0.6059
free energy = -0.110185885872E+03 energy without entropy= -0.110201604407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.8451776E-02 (-0.7689744E-03)
number of electron 53.9999941 magnetization 1.9930550
augmentation part 2.3123679 magnetization 0.1152551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.2931 1.2173 1.2173 0.7343 0.7343 0.6238
free energy = -0.110194337647E+03 energy without entropy= -0.110210313216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1172854E-01 (-0.1349186E-03)
number of electron 53.9999941 magnetization 1.9901023
augmentation part 2.3125816 magnetization 0.1129344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.4284 1.5519 1.5519 0.8556 0.8556 0.6646 0.6141
free energy = -0.110206066190E+03 energy without entropy= -0.110223239030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1277351E-01 (-0.1891169E-03)
number of electron 53.9999941 magnetization 1.9892457
augmentation part 2.3148272 magnetization 0.1083954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.3797 1.7507 1.4371 0.8761 0.8761 0.6412 0.6412 0.3247
free energy = -0.110218839700E+03 energy without entropy= -0.110234656186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5572105E-02 (-0.6331900E-04)
number of electron 53.9999941 magnetization 1.9878951
augmentation part 2.3145381 magnetization 0.1108638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.2601 2.1298 1.2509 0.7250 0.7250 0.8782 0.8782 0.6308 0.6308
free energy = -0.110224411805E+03 energy without entropy= -0.110240304358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7171466E-02 (-0.8571462E-04)
number of electron 53.9999941 magnetization 1.9862226
augmentation part 2.3130728 magnetization 0.1120769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
2.5697 2.0727 0.8344 0.8344 1.0561 1.0561 0.8296 0.6857 0.6857 0.5998
free energy = -0.110231583271E+03 energy without entropy= -0.110248152478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5513268E-02 (-0.2225105E-04)
number of electron 53.9999941 magnetization 1.9836095
augmentation part 2.3133085 magnetization 0.1095098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.5459 2.0406 1.1880 1.1880 1.1349 0.8746 0.8746 0.6295 0.6295 0.6206
0.6206
free energy = -0.110237096539E+03 energy without entropy= -0.110253397492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6317063E-02 (-0.2913206E-04)
number of electron 53.9999941 magnetization 1.9801619
augmentation part 2.3130739 magnetization 0.1086479
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.5365 2.5365 1.5341 1.5341 0.9358 0.9358 0.8275 0.8275 0.6448 0.6229
0.6422 0.6422
free energy = -0.110243413602E+03 energy without entropy= -0.110260083458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4907629E-02 (-0.2854644E-04)
number of electron 53.9999941 magnetization 1.9775992
augmentation part 2.3129998 magnetization 0.1060251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
3.4718 2.5370 1.5406 1.5406 1.0614 1.0614 0.8277 0.8277 0.6390 0.6390
0.7335 0.6154 0.6154
free energy = -0.110248321230E+03 energy without entropy= -0.110264772295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2408871E-02 (-0.1293412E-04)
number of electron 53.9999941 magnetization 1.9757675
augmentation part 2.3128952 magnetization 0.1049916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
4.2061 2.5579 1.6167 1.5049 1.5049 0.8640 0.8640 0.8790 0.8790 0.6970
0.6695 0.6166 0.6079 0.6079
free energy = -0.110250730101E+03 energy without entropy= -0.110267201948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1431405E-02 (-0.3830790E-05)
number of electron 53.9999941 magnetization 1.9736604
augmentation part 2.3128809 magnetization 0.1031150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
5.1680 2.6223 1.8377 1.8377 1.2131 1.2131 0.8789 0.8789 0.8418 0.8418
0.6155 0.6155 0.7567 0.6199 0.6199
free energy = -0.110252161506E+03 energy without entropy= -0.110268681463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1184997E-02 (-0.3610477E-05)
number of electron 53.9999941 magnetization 1.9721528
augmentation part 2.3129138 magnetization 0.1016786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
5.8469 2.6586 1.9455 1.9455 1.3566 1.3566 0.8752 0.8752 0.8472 0.8472
0.8406 0.6139 0.6139 0.7052 0.6171 0.6171
free energy = -0.110253346503E+03 energy without entropy= -0.110269883386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6136909E-03 (-0.1107028E-05)
number of electron 53.9999941 magnetization 1.9703709
augmentation part 2.3128634 magnetization 0.0999786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
6.3551 2.7393 2.5057 1.9033 1.4642 1.4642 0.8926 0.8926 0.8673 0.8673
0.9329 0.6175 0.6175 0.7794 0.6865 0.6208 0.6208
free energy = -0.110253960194E+03 energy without entropy= -0.110270525837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5021237E-03 (-0.1066453E-05)
number of electron 53.9999941 magnetization 1.9694064
augmentation part 2.3128520 magnetization 0.0988986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
6.8777 3.2206 2.5898 1.7947 1.7947 1.4632 0.8898 0.8898 1.0110 1.0110
0.8728 0.8728 0.6143 0.6143 0.7069 0.6876 0.6149 0.6149
free energy = -0.110254462318E+03 energy without entropy= -0.110271017100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1681012E-03 (-0.2969259E-06)
number of electron 53.9999941 magnetization 1.9684069
augmentation part 2.3128567 magnetization 0.0978576
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
7.3669 3.4535 2.7310 1.8786 1.8786 1.3870 1.3870 0.8843 0.8843 0.9136
0.9136 0.8809 0.8809 0.6152 0.6152 0.7396 0.6535 0.6168 0.6168
free energy = -0.110254630419E+03 energy without entropy= -0.110271175972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1168724E-03 (-0.1832697E-06)
number of electron 53.9999941 magnetization 1.9676572
augmentation part 2.3128734 magnetization 0.0970650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
7.8883 3.9205 2.7300 2.0205 1.7625 1.7625 1.4869 0.8837 0.8837 0.9855
0.9855 0.8936 0.8936 0.6150 0.6150 0.7762 0.7187 0.6077 0.6357 0.6357
free energy = -0.110254747291E+03 energy without entropy= -0.110271280344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6872816E-04 (-0.1030899E-06)
number of electron 53.9999941 magnetization 1.9670471
augmentation part 2.3128701 magnetization 0.0964860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
8.2707 4.4497 2.5387 2.5387 1.7717 1.7717 1.2547 1.2547 0.8818 0.8818
1.0000 1.0000 0.8655 0.8655 0.6151 0.6151 0.7623 0.6821 0.6089 0.6361
0.6361
free energy = -0.110254816019E+03 energy without entropy= -0.110271359206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4692971E-04 (-0.5796918E-07)
number of electron 53.9999941 magnetization 1.9664448
augmentation part 2.3128663 magnetization 0.0958913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
8.4717 4.7744 2.7349 2.7349 1.8892 1.5399 1.5399 1.3271 1.0613 1.0613
0.8826 0.8826 0.8801 0.8801 0.8930 0.6151 0.6151 0.7348 0.6907 0.6102
0.6338 0.6338
free energy = -0.110254862949E+03 energy without entropy= -0.110271408930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3926245E-04 (-0.4118242E-07)
number of electron 53.9999941 magnetization 1.9659203
augmentation part 2.3128612 magnetization 0.0953647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
8.7836 5.4405 3.1525 2.7695 2.1769 1.7168 1.7168 1.2436 1.2436 0.8825
0.8825 1.0290 1.0290 0.8641 0.8641 0.6151 0.6151 0.7840 0.7263 0.6790
0.6096 0.6301 0.6301
free energy = -0.110254902212E+03 energy without entropy= -0.110271446534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3050582E-04 (-0.2418810E-07)
number of electron 53.9999941 magnetization 1.9656423
augmentation part 2.3128615 magnetization 0.0950804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
9.0136 5.9602 3.4732 2.6623 2.3018 1.6141 1.6141 1.3250 1.3250 1.0765
1.0765 0.8825 0.8825 0.8771 0.8771 0.9046 0.6151 0.6151 0.7507 0.7507
0.6594 0.6264 0.6264 0.6093
free energy = -0.110254932717E+03 energy without entropy= -0.110271475026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1619012E-04 (-0.8335795E-08)
number of electron 53.9999941 magnetization 1.9653067
augmentation part 2.3128631 magnetization 0.0947497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
9.2172 6.2804 3.7223 2.5453 2.4462 1.9390 1.4283 1.4283 1.3169 1.3169
0.8828 0.8828 1.0273 1.0273 0.8892 0.8892 0.6151 0.6151 0.8242 0.8242
0.6890 0.6491 0.6099 0.6299 0.6299
free energy = -0.110254948908E+03 energy without entropy= -0.110271492160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1817801E-04 (-0.7472506E-08)
number of electron 53.9999941 magnetization 1.9649929
augmentation part 2.3128644 magnetization 0.0944431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
9.4742 6.6815 4.0033 2.5730 2.5730 2.1288 1.5648 1.5648 1.3414 1.3414
1.0752 1.0752 0.8824 0.8824 0.8949 0.8949 0.8830 0.8830 0.6151 0.6151
0.7500 0.6626 0.6626 0.6092 0.6284 0.6284
free energy = -0.110254967086E+03 energy without entropy= -0.110271511981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1524329E-04 (-0.5531345E-08)
number of electron 53.9999941 magnetization 1.9647620
augmentation part 2.3128636 magnetization 0.0942110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
9.7432 7.0987 4.2679 2.7958 2.7958 2.1145 1.6358 1.4130 1.4130 1.2307
1.2307 0.8826 0.8826 1.0682 0.9941 0.9941 0.8881 0.8881 0.8645 0.6151
0.6151 0.7134 0.6921 0.6517 0.6092 0.6243 0.6243
free energy = -0.110254982329E+03 energy without entropy= -0.110271527080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1036841E-04 (-0.3030471E-08)
number of electron 53.9999941 magnetization 1.9645312
augmentation part 2.3128638 magnetization 0.0939762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
10.0240 7.5049 4.7006 3.1748 2.6796 2.2029 1.8776 1.4637 1.4637 1.3050
1.3050 0.8825 0.8825 1.0504 1.0504 0.9595 0.9595 0.8814 0.8814 0.6151
0.6151 0.7971 0.6967 0.6967 0.6339 0.6339 0.6114 0.6156
free energy = -0.110254992697E+03 energy without entropy= -0.110271536350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9532067E-05 (-0.2082608E-08)
number of electron 53.9999941 magnetization 1.9645312
augmentation part 2.3128638 magnetization 0.0939762
free energy = -0.110255002229E+03 energy without entropy= -0.110271545760E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.7689 2 -58.9818 3 -58.8663 4 -59.1381 5 -59.7511
6 -59.7106 7 -42.3855 8 -42.2192 9 -42.1312 10 -41.5660
11 -41.7507 12 -41.4673 13 -42.1941 14 -42.1445 15 -42.3181
16 -42.2325 17 -42.2537 18 -42.1582 19 -79.8475 20 -80.6336
21 -80.6140
E-fermi : -5.6504 XC(G=0): -0.2747 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2000 1.00000
2 -24.7982 1.00000
3 -23.8674 1.00000
4 -18.7915 1.00000
5 -16.9234 1.00000
6 -16.7919 1.00000
7 -16.1769 1.00000
8 -13.8445 1.00000
9 -13.0868 1.00000
10 -11.7658 1.00000
11 -11.3527 1.00000
12 -11.0773 1.00000
13 -11.0552 1.00000
14 -10.9647 1.00000
15 -10.8408 1.00000
16 -10.4639 1.00000
17 -9.9114 1.00000
18 -9.6781 1.00000
19 -9.5545 1.00000
20 -8.7085 1.00000
21 -7.8200 1.00000
22 -7.4033 1.00000
23 -6.9094 1.00000
24 -6.8891 1.00000
25 -6.6307 1.00000
26 -6.2593 1.00007
27 -5.8375 1.01711
28 -5.7933 0.96478
29 -1.9932 -0.00000
30 -1.2226 -0.00000
31 -0.6175 -0.00000
32 -0.3740 -0.00000
33 -0.2993 0.00000
34 -0.1439 0.00000
35 0.0493 0.00000
36 0.0917 0.00000
37 0.1325 0.00000
38 0.1679 0.00000
39 0.2290 0.00000
40 0.2491 0.00000
41 0.3125 0.00000
42 0.3316 0.00000
43 0.3484 0.00000
44 0.4209 0.00000
45 0.4707 0.00000
46 0.4779 0.00000
47 0.5195 0.00000
48 0.5275 0.00000
49 0.5550 0.00000
50 0.5891 0.00000
51 0.6316 0.00000
52 0.6460 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0291 1.00000
2 -24.6209 1.00000
3 -23.7538 1.00000
4 -18.4056 1.00000
5 -16.8944 1.00000
6 -16.7545 1.00000
7 -16.1557 1.00000
8 -13.4040 1.00000
9 -12.8605 1.00000
10 -11.6546 1.00000
11 -11.2660 1.00000
12 -11.0039 1.00000
13 -10.9115 1.00000
14 -10.8238 1.00000
15 -10.7153 1.00000
16 -10.4125 1.00000
17 -9.6478 1.00000
18 -9.6079 1.00000
19 -9.5109 1.00000
20 -8.4229 1.00000
21 -7.5837 1.00000
22 -7.2706 1.00000
23 -6.7813 1.00000
24 -6.6523 1.00000
25 -6.5564 1.00000
26 -5.9927 1.01804
27 -4.6770 -0.00000
28 -3.2558 -0.00000
29 -1.4408 -0.00000
30 -0.8803 -0.00000
31 -0.5237 -0.00000
32 -0.2811 0.00000
33 -0.1773 0.00000
34 -0.0381 0.00000
35 0.1444 0.00000
36 0.2091 0.00000
37 0.2173 0.00000
38 0.3018 0.00000
39 0.3228 0.00000
40 0.3588 0.00000
41 0.3872 0.00000
42 0.4297 0.00000
43 0.4619 0.00000
44 0.5030 0.00000
45 0.5509 0.00000
46 0.5685 0.00000
47 0.6092 0.00000
48 0.6283 0.00000
49 0.6600 0.00000
50 0.6873 0.00000
51 0.7140 0.00000
52 0.7321 0.00000
--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.741 27.550 0.024 0.008 0.006 0.045 0.014 0.011
27.550 38.454 0.034 0.010 0.008 0.062 0.019 0.015
0.024 0.034 4.366 0.001 0.002 8.147 0.001 0.003
0.008 0.010 0.001 4.370 0.000 0.001 8.154 0.001
0.006 0.008 0.002 0.000 4.360 0.003 0.001 8.136
0.045 0.062 8.147 0.001 0.003 15.210 0.002 0.005
0.014 0.019 0.001 8.154 0.001 0.002 15.224 0.001
0.011 0.015 0.003 0.001 8.136 0.005 0.001 15.190
pseudopotential strength for first ion, spin component: 2
19.679 27.464 0.011 -0.006 0.002 0.019 -0.012 0.004
27.464 38.335 0.015 -0.009 0.003 0.027 -0.017 0.005
0.011 0.015 4.336 -0.004 -0.001 8.092 -0.008 -0.002
-0.006 -0.009 -0.004 4.340 -0.001 -0.008 8.098 -0.002
0.002 0.003 -0.001 -0.001 4.341 -0.002 -0.002 8.099
0.019 0.027 8.092 -0.008 -0.002 15.109 -0.015 -0.005
-0.012 -0.017 -0.008 8.098 -0.002 -0.015 15.120 -0.004
0.004 0.005 -0.002 -0.002 8.099 -0.005 -0.004 15.122
total augmentation occupancy for first ion, spin component: 1
6.322 -2.999 -1.802 -1.247 -0.481 0.671 0.432 0.178
-2.999 1.846 1.244 0.910 0.330 -0.389 -0.260 -0.103
-1.802 1.244 3.148 0.161 -0.104 -0.872 -0.030 0.049
-1.247 0.910 0.161 1.802 -0.202 -0.023 -0.407 0.082
-0.481 0.330 -0.104 -0.202 4.078 0.050 0.080 -1.248
0.671 -0.389 -0.872 -0.023 0.050 0.274 0.011 -0.016
0.432 -0.260 -0.030 -0.407 0.080 0.011 0.107 -0.029
0.178 -0.103 0.049 0.082 -1.248 -0.016 -0.029 0.407
total augmentation occupancy for first ion, spin component: 2
0.471 -0.277 0.004 -0.006 -0.000 -0.012 -0.007 -0.002
-0.277 0.254 0.202 0.205 0.057 -0.018 -0.022 -0.006
0.004 0.202 0.361 0.274 0.078 -0.050 -0.025 -0.003
-0.006 0.205 0.274 0.321 0.070 -0.022 -0.044 -0.004
-0.000 0.057 0.078 0.070 0.104 -0.003 -0.005 -0.043
-0.012 -0.018 -0.050 -0.022 -0.003 0.010 0.001 -0.001
-0.007 -0.022 -0.025 -0.044 -0.005 0.001 0.007 -0.001
-0.002 -0.006 -0.003 -0.004 -0.043 -0.001 -0.001 0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1642.28264 1430.91043 166.78092 153.15400 -278.02871 -273.35873
Hartree 2149.42304 1962.01947 1048.58544 68.10479 -244.21749 -230.84673
E(xc) -212.61838 -212.47837 -213.53147 0.38565 -0.06224 0.05448
Local -4348.61020 -3949.84793 -1799.26705 -210.50568 522.37039 503.09320
n-local -83.83969 -86.10566 -92.96992 1.20390 0.88274 -2.56489
augment 12.11551 12.73464 15.32247 -0.55310 -0.42215 0.76048
Kinetic 830.48571 836.56121 869.68184 -13.00672 -3.52719 3.24637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8172277 -5.2620696 -4.4536142 -1.2171594 -3.0046495 0.3841791
in kB -1.3107450 -0.7025640 -0.5946233 -0.1625088 -0.4011651 0.0512936
external PRESSURE = -0.8693108 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.689E+02 -.119E+03 -.893E+02 0.678E+02 0.115E+03 0.900E+02 0.246E-01 -.882E+00 -.286E+01 -.112E-05 0.358E-05 -.129E-05
0.617E+02 0.118E+03 -.986E+01 -.629E+02 -.121E+03 0.116E+02 0.190E+01 0.357E+01 -.281E+01 0.698E-06 -.495E-05 0.843E-05
-.356E+02 -.769E+02 -.200E+02 0.367E+02 0.770E+02 0.194E+02 -.140E+01 -.613E+00 0.102E+01 -.234E-04 -.390E-04 -.503E-05
0.136E+03 0.126E+03 -.108E+03 -.140E+03 -.128E+03 0.110E+03 0.535E+01 0.946E+00 -.218E+01 -.225E-04 -.953E-05 0.918E-05
-.160E+03 -.107E+03 0.371E+02 0.163E+03 0.111E+03 -.382E+02 -.415E+01 -.403E+01 0.114E+01 0.931E-05 0.482E-05 -.589E-05
0.105E+03 -.178E+03 -.182E+01 -.107E+03 0.182E+03 0.209E+01 0.230E+01 -.493E+01 -.425E+00 -.651E-05 -.848E-05 -.301E-05
0.277E+02 0.178E+02 0.463E+02 -.302E+02 -.192E+02 -.505E+02 0.223E+01 0.966E+00 0.485E+01 0.483E-05 0.181E-05 0.124E-04
0.748E+01 -.499E+02 0.280E+02 -.813E+01 0.535E+02 -.307E+02 0.878E+00 -.423E+01 0.289E+01 -.991E-06 -.931E-05 0.306E-05
-.319E+02 -.108E+02 -.437E+02 0.349E+02 0.114E+02 0.477E+02 -.330E+01 -.466E+00 -.429E+01 -.726E-05 -.459E-05 -.562E-05
0.155E+02 0.702E+02 -.447E+02 -.152E+02 -.754E+02 0.477E+02 0.658E-01 0.494E+01 -.290E+01 -.197E-05 -.889E-06 -.335E-06
0.297E+02 -.228E+02 -.706E+02 -.308E+02 0.268E+02 0.743E+02 0.819E+00 -.423E+01 -.359E+01 -.259E-05 -.267E-05 -.304E-07
0.716E+02 0.289E+02 0.283E+02 -.758E+02 -.288E+02 -.320E+02 0.429E+01 -.665E-01 0.367E+01 -.167E-05 -.143E-05 0.114E-05
-.802E+02 0.764E+01 0.426E+01 0.858E+02 -.962E+01 -.422E+01 -.550E+01 0.168E+01 -.409E-02 0.925E-06 0.597E-06 -.802E-06
-.125E+02 -.432E+02 0.628E+02 0.115E+02 0.459E+02 -.680E+02 0.108E+01 -.264E+01 0.494E+01 0.141E-05 -.616E-07 -.710E-06
-.210E+02 -.576E+02 -.438E+02 0.205E+02 0.615E+02 0.481E+02 0.692E+00 -.363E+01 -.423E+01 0.193E-05 0.466E-06 -.945E-06
0.773E+02 -.234E+02 0.431E+01 -.831E+02 0.233E+02 -.469E+01 0.572E+01 -.202E+00 0.314E+00 -.904E-05 -.608E-06 -.863E-06
-.586E-01 -.503E+02 -.606E+02 0.148E+01 0.524E+02 0.658E+02 -.154E+01 -.193E+01 -.506E+01 0.159E-06 0.165E-05 0.581E-05
-.746E+01 -.630E+02 0.473E+02 0.952E+01 0.666E+02 -.514E+02 -.214E+01 -.337E+01 0.402E+01 0.114E-05 0.336E-05 -.580E-05
-.105E+03 0.235E+03 0.226E+02 0.128E+03 -.256E+03 -.403E+02 -.230E+02 0.218E+02 0.195E+02 -.940E-05 -.354E-04 -.148E-04
-.136E+03 0.128E+03 0.660E+02 0.135E+03 -.163E+03 -.722E+02 -.372E-02 0.376E+02 0.690E+01 0.409E-06 -.186E-04 -.572E-05
0.131E+03 -.506E+01 0.114E+03 -.141E+03 -.266E+02 -.124E+03 0.118E+02 0.343E+02 0.106E+02 0.149E-04 -.471E-04 -.656E-05
-----------------------------------------------------------------------------------------------
0.388E+01 -.746E+02 -.315E+02 0.000E+00 0.746E-13 0.853E-13 -.388E+01 0.747E+02 0.315E+02 -.508E-04 -.166E-03 -.173E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43858 9.81288 10.67964 -1.016233 -4.897177 -2.236283
23.51480 9.85426 9.39741 0.705733 1.360050 -1.105319
24.16611 10.99160 9.65094 -0.311100 -0.502670 0.474587
4.68858 7.91766 11.36592 0.780727 -0.124638 -0.261329
8.87257 10.45116 9.70172 -0.505713 -0.345555 0.070461
4.22809 11.36343 10.30419 0.319383 -0.292581 -0.158267
23.03872 9.64942 8.41792 -0.280773 -0.407306 0.654675
23.98723 11.90422 9.02629 0.225828 -0.556735 0.277665
24.83611 11.10196 10.52794 -0.344351 0.103142 -0.306888
4.68701 6.97498 11.91790 0.298556 -0.302388 0.039858
4.54281 8.74556 12.07349 -0.285325 -0.230291 0.142326
3.84986 7.91862 10.65413 0.083696 -0.017201 -0.063239
9.91541 10.11993 9.70511 0.027837 -0.305248 0.036226
8.66063 10.96163 8.75652 0.046952 0.091583 -0.196816
8.72260 11.15847 10.52859 0.228745 0.227750 0.036328
3.13574 11.38801 10.24322 -0.147076 -0.245840 -0.064696
4.53709 11.73420 11.29021 -0.125970 0.232669 0.116166
4.64574 12.01852 9.53136 -0.086060 0.242139 -0.120318
5.97311 8.10280 10.65668 -0.227040 0.992235 1.834195
7.95715 9.31403 9.87112 -1.054792 2.272544 0.670295
4.72746 10.00272 10.12070 1.666977 2.705518 0.160375
-----------------------------------------------------------------------------------
total drift: 0.000809 0.009256 -0.009616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.2550022294 eV
energy without entropy= -110.2715457604 energy(sigma->0) = -110.26051674
d Force = 0.9745645E+01[-0.296E+01, 0.225E+02] d Energy = 0.6662687E+01 0.308E+01
d Force = 0.1746939E+03[ 0.157E+03, 0.193E+03] d Ewald = 0.1725004E+03 0.219E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2544763E+00 (-0.7307525E+00)
number of electron 53.9999911 magnetization 1.9665551
augmentation part 2.3364180 magnetization 0.0655015
free energy = -0.110509468956E+03 energy without entropy= -0.110521926443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2805559E-03 (-0.2286841E-01)
number of electron 53.9999911 magnetization 1.9680574
augmentation part 2.3389628 magnetization 0.0722192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
0.7515
free energy = -0.110509749512E+03 energy without entropy= -0.110522627447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1590225E-03 (-0.1597956E-02)
number of electron 53.9999911 magnetization 1.9700347
augmentation part 2.3352870 magnetization 0.0704170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
0.9231 0.9231
free energy = -0.110509908535E+03 energy without entropy= -0.110522686002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3221121E-02 (-0.8437334E-03)
number of electron 53.9999911 magnetization 1.9718669
augmentation part 2.3383725 magnetization 0.0695751
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
1.5022 0.6667 0.6667
free energy = -0.110513129655E+03 energy without entropy= -0.110525346827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7605111E-03 (-0.2220741E-03)
number of electron 53.9999911 magnetization 1.9741667
augmentation part 2.3373074 magnetization 0.0727485
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.1218 0.9824 0.6543 0.6543
free energy = -0.110513890166E+03 energy without entropy= -0.110526322847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1623294E-02 (-0.3974844E-04)
number of electron 53.9999911 magnetization 1.9756586
augmentation part 2.3365463 magnetization 0.0734785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.1528 1.2714 0.6721 0.6721 0.6869
free energy = -0.110515513460E+03 energy without entropy= -0.110528060907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1422174E-02 (-0.1747004E-04)
number of electron 53.9999911 magnetization 1.9770714
augmentation part 2.3372921 magnetization 0.0745736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
2.2974 1.3161 0.9847 0.6200 0.6200 0.6157
free energy = -0.110516935633E+03 energy without entropy= -0.110529282197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8427853E-03 (-0.3719715E-05)
number of electron 53.9999911 magnetization 1.9786089
augmentation part 2.3370729 magnetization 0.0762765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.3969 1.3326 1.3326 0.6383 0.6383 0.7385 0.6046
free energy = -0.110517778419E+03 energy without entropy= -0.110530164666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7664866E-03 (-0.1154592E-05)
number of electron 53.9999911 magnetization 1.9804055
augmentation part 2.3369871 magnetization 0.0780938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.3710 1.8594 1.1906 0.9374 0.6283 0.6283 0.6072 0.7265
free energy = -0.110518544905E+03 energy without entropy= -0.110530945939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7114809E-03 (-0.1179043E-05)
number of electron 53.9999911 magnetization 1.9828232
augmentation part 2.3370537 magnetization 0.0804433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
2.5553 2.1270 0.6336 0.6336 1.1252 1.0670 0.9611 0.6975 0.6089
free energy = -0.110519256386E+03 energy without entropy= -0.110531645700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7250787E-03 (-0.1572386E-05)
number of electron 53.9999911 magnetization 1.9848712
augmentation part 2.3371146 magnetization 0.0823993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
2.8414 2.2493 1.2253 1.2253 0.8514 0.8514 0.6281 0.6281 0.6128 0.6677
free energy = -0.110519981465E+03 energy without entropy= -0.110532369534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4836634E-03 (-0.8240912E-06)
number of electron 53.9999911 magnetization 1.9870682
augmentation part 2.3371077 magnetization 0.0845545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
3.6454 2.4204 1.3967 1.3967 1.0254 1.0254 0.6297 0.6297 0.7644 0.6113
0.6818
free energy = -0.110520465128E+03 energy without entropy= -0.110532854248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4164873E-03 (-0.8803030E-06)
number of electron 53.9999911 magnetization 1.9887839
augmentation part 2.3370880 magnetization 0.0862443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
4.7780 2.5440 1.7032 1.5138 0.9439 0.9439 0.6293 0.6293 0.9408 0.7724
0.6135 0.6700
free energy = -0.110520881616E+03 energy without entropy= -0.110533270040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2651275E-03 (-0.4218810E-06)
number of electron 53.9999911 magnetization 1.9897932
augmentation part 2.3370857 magnetization 0.0872344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
5.8036 2.5894 2.0075 1.3983 1.0051 1.0051 1.1039 0.6298 0.6298 0.8438
0.7031 0.6153 0.6429
free energy = -0.110521146743E+03 energy without entropy= -0.110533534792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------