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 2024.08.18 20:16:42
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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 N 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 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 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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.719 0.440 0.592- 3 1.04 2 1.05
2 0.742 0.452 0.654- 1 1.05
3 0.760 0.442 0.549- 1 1.04
4 0.149 0.518 0.366- 25 1.10
5 0.205 0.612 0.369- 25 1.10
6 0.220 0.522 0.293- 25 1.10
7 0.109 0.550 0.657- 26 1.10
8 0.149 0.639 0.599- 26 1.11
9 0.105 0.554 0.539- 26 1.10
10 0.418 0.432 0.295- 27 1.10
11 0.417 0.342 0.372- 27 1.10
12 0.344 0.410 0.359- 27 1.10
13 0.532 0.276 0.574- 28 1.11
14 0.532 0.349 0.478- 28 1.10
15 0.555 0.390 0.587- 28 1.12
16 0.246 0.691 0.505- 29 1.10
17 0.303 0.667 0.592- 29 1.10
18 0.328 0.656 0.478- 29 1.10
19 0.440 0.620 0.559- 30 1.10
20 0.449 0.557 0.659- 30 1.10
21 0.512 0.552 0.575- 30 1.10
22 0.323 0.446 0.641- 24 1.10
23 0.308 0.378 0.548- 24 1.10
24 0.325 0.445 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.202 0.538 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.137 0.567 0.597- 7 1.10 9 1.10 8 1.11 34 1.42
27 0.400 0.410 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.521 0.344 0.550- 14 1.10 13 1.11 15 1.12 36 1.44
29 0.287 0.646 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.457 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.415 0.459 0.535- 35 1.66 36 1.68 30 1.86 24 1.87
32 0.261 0.525 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.243 0.492 0.423- 25 1.42 32 1.66
34 0.196 0.513 0.595- 26 1.42 32 1.66
35 0.424 0.471 0.425- 27 1.43 31 1.66
36 0.453 0.366 0.571- 28 1.44 31 1.68
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.719219550 0.440279480 0.592010130
0.741651470 0.452456050 0.654305900
0.760066500 0.441862240 0.549292160
0.149447780 0.517673390 0.366479290
0.204864450 0.611562930 0.368793330
0.219663260 0.522085130 0.292950080
0.108790890 0.550254020 0.657298620
0.148770500 0.638859070 0.598508400
0.104905910 0.553632120 0.538516390
0.418326670 0.431793390 0.294545690
0.417182140 0.341604460 0.372396240
0.344444250 0.410495570 0.358513530
0.531596330 0.276320590 0.574045900
0.532389210 0.349225920 0.477829450
0.555302930 0.389884020 0.586662650
0.245725090 0.690830040 0.504641100
0.302975510 0.667381920 0.591632880
0.328320350 0.656491570 0.478371580
0.439569640 0.620395330 0.558623980
0.448638690 0.556588320 0.658778350
0.511537450 0.552111200 0.575051740
0.323040750 0.446281240 0.641238590
0.307923040 0.378375820 0.547693610
0.324909900 0.445482540 0.567782310
0.202220940 0.538432490 0.360652820
0.137247050 0.566830580 0.596693550
0.399537640 0.410164790 0.359948630
0.520801270 0.344325030 0.549592700
0.286574950 0.645938730 0.524947740
0.457322470 0.557004790 0.586357550
0.414673890 0.459325010 0.534687840
0.260752580 0.525486680 0.526494320
0.242921300 0.492251970 0.423346220
0.195999920 0.513373940 0.594883480
0.424194720 0.471121930 0.425301900
0.452747030 0.366144590 0.571041000
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
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
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)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
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= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
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)
0.71921955 0.44027948 0.59201013
0.74165147 0.45245605 0.65430590
0.76006650 0.44186224 0.54929216
0.14944778 0.51767339 0.36647929
0.20486445 0.61156293 0.36879333
0.21966326 0.52208513 0.29295008
0.10879089 0.55025402 0.65729862
0.14877050 0.63885907 0.59850840
0.10490591 0.55363212 0.53851639
0.41832667 0.43179339 0.29454569
0.41718214 0.34160446 0.37239624
0.34444425 0.41049557 0.35851353
0.53159633 0.27632059 0.57404590
0.53238921 0.34922592 0.47782945
0.55530293 0.38988402 0.58666265
0.24572509 0.69083004 0.50464110
0.30297551 0.66738192 0.59163288
0.32832035 0.65649157 0.47837158
0.43956964 0.62039533 0.55862398
0.44863869 0.55658832 0.65877835
0.51153745 0.55211120 0.57505174
0.32304075 0.44628124 0.64123859
0.30792304 0.37837582 0.54769361
0.32490990 0.44548254 0.56778231
0.20222094 0.53843249 0.36065282
0.13724705 0.56683058 0.59669355
0.39953764 0.41016479 0.35994863
0.52080127 0.34432503 0.54959270
0.28657495 0.64593873 0.52494774
0.45732247 0.55700479 0.58635755
0.41467389 0.45932501 0.53468784
0.26075258 0.52548668 0.52649432
0.24292130 0.49225197 0.42334622
0.19599992 0.51337394 0.59488348
0.42419472 0.47112193 0.42530190
0.45274703 0.36614459 0.57104100
position of ions in cartesian coordinates (Angst):
14.38439100 6.60419220 8.88015195
14.83302940 6.78684075 9.81458850
15.20133000 6.62793360 8.23938240
2.98895560 7.76510085 5.49718935
4.09728900 9.17344395 5.53189995
4.39326520 7.83127695 4.39425120
2.17581780 8.25381030 9.85947930
2.97541000 9.58288605 8.97762600
2.09811820 8.30448180 8.07774585
8.36653340 6.47690085 4.41818535
8.34364280 5.12406690 5.58594360
6.88888500 6.15743355 5.37770295
10.63192660 4.14480885 8.61068850
10.64778420 5.23838880 7.16744175
11.10605860 5.84826030 8.79993975
4.91450180 10.36245060 7.56961650
6.05951020 10.01072880 8.87449320
6.56640700 9.84737355 7.17557370
8.79139280 9.30592995 8.37935970
8.97277380 8.34882480 9.88167525
10.23074900 8.28166800 8.62577610
6.46081500 6.69421860 9.61857885
6.15846080 5.67563730 8.21540415
6.49819800 6.68223810 8.51673465
4.04441880 8.07648735 5.40979230
2.74494100 8.50245870 8.95040325
7.99075280 6.15247185 5.39922945
10.41602540 5.16487545 8.24389050
5.73149900 9.68908095 7.87421610
9.14644940 8.35507185 8.79536325
8.29347780 6.88987515 8.02031760
5.21505160 7.88230020 7.89741480
4.85842600 7.38377955 6.35019330
3.91999840 7.70060910 8.92325220
8.48389440 7.06682895 6.37952850
9.05494060 5.49216885 8.56561500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 541233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4077. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2542
Maximum index for augmentation-charges 2263 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6880075E+03 (-0.2067122E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8222.29457434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.93852034
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01798507
eigenvalues EBANDS = -541.98458791
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.00745458 eV
energy without entropy = 688.02543965 energy(sigma->0) = 688.01344960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5837745E+03 (-0.5269159E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8222.29457434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.93852034
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01465677
eigenvalues EBANDS = -1125.79176406
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.23292028 eV
energy without entropy = 104.21826350 energy(sigma->0) = 104.22803468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2505412E+03 (-0.2489141E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8222.29457434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.93852034
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01371475
eigenvalues EBANDS = -1376.33198317
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.30824086 eV
energy without entropy = -146.32195561 energy(sigma->0) = -146.31281244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2284357E+02 (-0.2272304E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8222.29457434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.93852034
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01642370
eigenvalues EBANDS = -1399.17825719
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.15180593 eV
energy without entropy = -169.16822963 energy(sigma->0) = -169.15728049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4960715E+00 (-0.4947756E+00)
number of electron 87.0000001 magnetization 30.9695110
augmentation part 4.2557863 magnetization 30.1098455
Broyden mixing:
rms(total) = 0.41763E+01 rms(broyden)= 0.41735E+01
rms(prec ) = 0.43484E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8222.29457434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.93852034
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01657284
eigenvalues EBANDS = -1399.67447783
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.64787743 eV
energy without entropy = -169.66445027 energy(sigma->0) = -169.65340171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9912806E+02 (-0.2422271E+02)
number of electron 87.0000001 magnetization 26.4554883
augmentation part 3.8582514 magnetization 25.1472797
Broyden mixing:
rms(total) = 0.20303E+01 rms(broyden)= 0.20292E+01
rms(prec ) = 0.21145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8424.60246969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.79651518
PAW double counting = 4227.23018571 -4206.74280432
entropy T*S EENTRO = 0.01542672
eigenvalues EBANDS = -1192.85239391
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.51981954 eV
energy without entropy = -70.53524626 energy(sigma->0) = -70.52496178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4993400E+02 (-0.4013871E+01)
number of electron 87.0000001 magnetization 22.4586694
augmentation part 3.5807524 magnetization 21.2188663
Broyden mixing:
rms(total) = 0.12854E+01 rms(broyden)= 0.12851E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
1.0481 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8530.04726537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.17984352
PAW double counting = 5726.88981682 -5707.14615113
entropy T*S EENTRO = 0.01879009
eigenvalues EBANDS = -1100.98457398
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.45381928 eV
energy without entropy = -120.47260937 energy(sigma->0) = -120.46008264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1513649E+02 (-0.6523909E+00)
number of electron 87.0000001 magnetization 16.8998539
augmentation part 3.5642440 magnetization 15.7348888
Broyden mixing:
rms(total) = 0.82471E+00 rms(broyden)= 0.82464E+00
rms(prec ) = 0.84864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
1.7128 1.1217 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8570.01856866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.22442731
PAW double counting = 6628.74360242 -6608.87585474
entropy T*S EENTRO = 0.02120045
eigenvalues EBANDS = -1067.32083370
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.59030617 eV
energy without entropy = -135.61150661 energy(sigma->0) = -135.59737298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2916595E+02 (-0.1270059E+01)
number of electron 87.0000000 magnetization 13.7521954
augmentation part 3.5803874 magnetization 12.6474147
Broyden mixing:
rms(total) = 0.40927E+00 rms(broyden)= 0.40912E+00
rms(prec ) = 0.41968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.2088 1.3137 0.7589 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8606.85173336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.63473093
PAW double counting = 7442.67634016 -7422.63253003
entropy T*S EENTRO = 0.02675549
eigenvalues EBANDS = -1039.24553864
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.75625468 eV
energy without entropy = -164.78301017 energy(sigma->0) = -164.76517318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1180811E+02 (-0.5675901E+00)
number of electron 87.0000000 magnetization 10.1901269
augmentation part 3.5534857 magnetization 9.1037224
Broyden mixing:
rms(total) = 0.31045E+00 rms(broyden)= 0.31033E+00
rms(prec ) = 0.31950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
1.9324 1.9324 0.8480 0.8480 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8621.52982885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.87013879
PAW double counting = 7596.68431448 -7576.59228453
entropy T*S EENTRO = 0.03261687
eigenvalues EBANDS = -1028.66504283
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.56436531 eV
energy without entropy = -176.59698217 energy(sigma->0) = -176.57523759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.7443507E+01 (-0.3849339E+00)
number of electron 87.0000001 magnetization 6.9867331
augmentation part 3.5244124 magnetization 5.9626138
Broyden mixing:
rms(total) = 0.21763E+00 rms(broyden)= 0.21745E+00
rms(prec ) = 0.22461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
2.3430 2.3430 0.9795 0.9795 0.7070 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8623.75529834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.13348394
PAW double counting = 7493.94667488 -7473.78044686
entropy T*S EENTRO = 0.02997629
eigenvalues EBANDS = -1028.21798269
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.00787200 eV
energy without entropy = -184.03784829 energy(sigma->0) = -184.01786410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3905416E+01 (-0.1697272E+00)
number of electron 87.0000004 magnetization 5.0979774
augmentation part 3.5239946 magnetization 4.1426225
Broyden mixing:
rms(total) = 0.14714E+00 rms(broyden)= 0.14707E+00
rms(prec ) = 0.15111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
3.1359 2.4460 1.2519 0.7800 0.6731 0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.98900196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.89528875
PAW double counting = 7425.73613416 -7405.49131747
entropy T*S EENTRO = 0.02995750
eigenvalues EBANDS = -1027.73006978
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.91328803 eV
energy without entropy = -187.94324553 energy(sigma->0) = -187.92327386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1334212E+01 (-0.4117379E-01)
number of electron 87.0000001 magnetization 3.7351673
augmentation part 3.5203724 magnetization 2.7625534
Broyden mixing:
rms(total) = 0.97869E-01 rms(broyden)= 0.97798E-01
rms(prec ) = 0.10228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
4.0563 2.3193 1.2980 0.7747 0.7747 0.6157 0.8530 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.67435884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.74012754
PAW double counting = 7393.17940664 -7372.92349998
entropy T*S EENTRO = 0.03275860
eigenvalues EBANDS = -1026.23765430
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.24749956 eV
energy without entropy = -189.28025816 energy(sigma->0) = -189.25841909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.9114362E+00 (-0.1809668E-01)
number of electron 87.0000003 magnetization 2.6956551
augmentation part 3.5244948 magnetization 1.7381537
Broyden mixing:
rms(total) = 0.69831E-01 rms(broyden)= 0.69756E-01
rms(prec ) = 0.74073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
4.7762 2.1926 1.6746 1.0474 0.9083 0.7160 0.6149 0.6712 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.79339755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.82680008
PAW double counting = 7357.28482738 -7337.02594930
entropy T*S EENTRO = 0.03529354
eigenvalues EBANDS = -1026.12223072
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.15893579 eV
energy without entropy = -190.19422933 energy(sigma->0) = -190.17070030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.6061863E+00 (-0.8134935E-02)
number of electron 87.0000002 magnetization 1.9663977
augmentation part 3.5242699 magnetization 1.0113092
Broyden mixing:
rms(total) = 0.42653E-01 rms(broyden)= 0.42602E-01
rms(prec ) = 0.45070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
5.2976 2.0075 2.0075 1.1592 0.9777 0.9777 0.6917 0.6169 0.6472 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8627.49958181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.22292727
PAW double counting = 7340.13017036 -7319.88778343
entropy T*S EENTRO = 0.03500249
eigenvalues EBANDS = -1025.40157770
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.76512206 eV
energy without entropy = -190.80012455 energy(sigma->0) = -190.77678956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5489484E+00 (-0.3062953E-02)
number of electron 86.9999999 magnetization 1.4613916
augmentation part 3.5207704 magnetization 0.5056513
Broyden mixing:
rms(total) = 0.27146E-01 rms(broyden)= 0.27133E-01
rms(prec ) = 0.28858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
5.8309 2.3421 2.3421 1.4416 1.0678 0.6514 0.6514 0.8213 0.8213 0.6921
0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8627.45621217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.64718850
PAW double counting = 7328.85344914 -7308.61838672
entropy T*S EENTRO = 0.03480283
eigenvalues EBANDS = -1025.41063278
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.31407044 eV
energy without entropy = -191.34887326 energy(sigma->0) = -191.32567138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4151448E+00 (-0.1387034E-02)
number of electron 87.0000000 magnetization 1.2520696
augmentation part 3.5184544 magnetization 0.3029057
Broyden mixing:
rms(total) = 0.16419E-01 rms(broyden)= 0.16402E-01
rms(prec ) = 0.17854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
6.2626 2.5750 2.5750 1.4098 1.0571 1.0571 0.6279 0.6279 0.8205 0.8205
0.6557 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8627.41637964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23810945
PAW double counting = 7334.53052739 -7314.29859891
entropy T*S EENTRO = 0.03525597
eigenvalues EBANDS = -1025.45385030
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.72921528 eV
energy without entropy = -191.76447124 energy(sigma->0) = -191.74096726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1897411E+00 (-0.6221971E-03)
number of electron 87.0000000 magnetization 1.1585055
augmentation part 3.5204414 magnetization 0.2087929
Broyden mixing:
rms(total) = 0.10206E-01 rms(broyden)= 0.10190E-01
rms(prec ) = 0.11065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
6.4800 2.8659 2.3975 1.5000 1.1499 1.1499 0.6312 0.6312 0.8184 0.8184
0.6062 0.6829 0.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.92192916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02251304
PAW double counting = 7336.37734996 -7316.14132619
entropy T*S EENTRO = 0.03508359
eigenvalues EBANDS = -1025.92636841
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91895641 eV
energy without entropy = -191.95404000 energy(sigma->0) = -191.93065094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.9642129E-01 ( 0.1034552E-02)
number of electron 87.0000001 magnetization 1.1064743
augmentation part 3.5212768 magnetization 0.1576533
Broyden mixing:
rms(total) = 0.66892E-02 rms(broyden)= 0.66841E-02
rms(prec ) = 0.73957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
6.6601 3.3494 2.2098 1.7569 1.4055 0.8656 0.8656 0.8980 0.8980 0.6241
0.6241 0.6710 0.6212 0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.56709623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.90948405
PAW double counting = 7339.17162953 -7318.93120570
entropy T*S EENTRO = 0.03503198
eigenvalues EBANDS = -1026.26894209
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.01537769 eV
energy without entropy = -192.05040968 energy(sigma->0) = -192.02705502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7325479E-01 ( 0.1637904E-02)
number of electron 87.0000000 magnetization 1.0856973
augmentation part 3.5209334 magnetization 0.1372757
Broyden mixing:
rms(total) = 0.39404E-02 rms(broyden)= 0.39333E-02
rms(prec ) = 0.45063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
6.7610 3.5872 2.0864 2.0864 1.5036 0.8782 0.8782 0.8475 0.8475 0.6402
0.6402 0.7111 0.7111 0.6246 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.49335105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.83841246
PAW double counting = 7343.29161815 -7323.05040979
entropy T*S EENTRO = 0.03503046
eigenvalues EBANDS = -1026.34565348
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.08863248 eV
energy without entropy = -192.12366295 energy(sigma->0) = -192.10030930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2591472E-01 ( 0.1912349E-02)
number of electron 87.0000000 magnetization 1.0783064
augmentation part 3.5204713 magnetization 0.1295785
Broyden mixing:
rms(total) = 0.30302E-02 rms(broyden)= 0.30193E-02
rms(prec ) = 0.34404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
6.8143 3.6641 2.1545 2.1545 1.5313 0.7231 0.7231 0.8679 0.8679 0.8684
0.8684 0.6276 0.6276 0.6202 0.6084 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.45332627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.81256595
PAW double counting = 7344.53190274 -7324.29110583
entropy T*S EENTRO = 0.03502726
eigenvalues EBANDS = -1026.38533182
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11454720 eV
energy without entropy = -192.14957446 energy(sigma->0) = -192.12622295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5477434E-02 ( 0.2311450E-02)
number of electron 87.0000000 magnetization 1.0729905
augmentation part 3.5203710 magnetization 0.1241251
Broyden mixing:
rms(total) = 0.27006E-02 rms(broyden)= 0.26862E-02
rms(prec ) = 0.30465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
6.8767 3.8495 2.2720 2.2720 1.4948 0.9880 0.9880 0.8564 0.8564 0.6509
0.6509 0.5700 0.5700 0.6492 0.6492 0.6242 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.41175425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80671677
PAW double counting = 7345.44396182 -7325.20300791
entropy T*S EENTRO = 0.03504116
eigenvalues EBANDS = -1026.42670300
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12002464 eV
energy without entropy = -192.15506579 energy(sigma->0) = -192.13170502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3171197E-02 ( 0.2832057E-02)
number of electron 87.0000000 magnetization 1.0722698
augmentation part 3.5203358 magnetization 0.1231350
Broyden mixing:
rms(total) = 0.29013E-02 rms(broyden)= 0.28888E-02
rms(prec ) = 0.31395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
6.8857 3.8826 2.2976 2.2976 1.4807 1.0473 1.0473 0.8395 0.8395 0.6379
0.6379 0.6821 0.6821 0.6257 0.4639 0.4639 0.5323 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.39978732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80425591
PAW double counting = 7345.60032996 -7325.35961096
entropy T*S EENTRO = 0.03506629
eigenvalues EBANDS = -1026.43917047
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12319583 eV
energy without entropy = -192.15826212 energy(sigma->0) = -192.13488460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1386313E+02 (-0.1367320E+02)
number of electron 87.0000000 magnetization 1.0722450
augmentation part 3.4093207 magnetization 0.9052907
Broyden mixing:
rms(total) = 0.52826E+00 rms(broyden)= 0.52672E+00
rms(prec ) = 0.55793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
6.8856 3.8826 2.2975 2.2975 1.4800 1.0479 1.0479 0.8387 0.8387 0.6378
0.6378 0.6824 0.6824 0.4623 0.4623 0.6258 0.5308 0.4314 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.39890494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80381534
PAW double counting = 7345.44587739 -7325.20532872
entropy T*S EENTRO = -0.02455941
eigenvalues EBANDS = -1040.24294274
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.98632231 eV
energy without entropy = -205.96176290 energy(sigma->0) = -205.97813584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1405844E+02 (-0.1797165E+02)
number of electron 87.0000004 magnetization 1.0708095
augmentation part 3.5124273 magnetization 0.1284787
Broyden mixing:
rms(total) = 0.40460E-01 rms(broyden)= 0.25046E-01
rms(prec ) = 0.26023E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
6.8880 3.8802 2.3050 2.3050 1.4669 1.0514 1.0514 0.8298 0.8298 0.6375
0.6375 0.6908 0.6908 0.4633 0.4633 0.6261 0.5366 0.4240 0.0061 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.39683479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.83398697
PAW double counting = 7345.45577317 -7325.21521880
entropy T*S EENTRO = 0.03511018
eigenvalues EBANDS = -1026.27642436
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.92788687 eV
energy without entropy = -191.96299705 energy(sigma->0) = -191.93959026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1864302E+00 (-0.1358243E+00)
number of electron 87.0000000 magnetization 1.0723617
augmentation part 3.5188878 magnetization 0.1238883
Broyden mixing:
rms(total) = 0.88947E-02 rms(broyden)= 0.55260E-02
rms(prec ) = 0.57597E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
6.8903 3.8950 2.3076 2.3076 1.4371 1.0762 1.0762 0.8223 0.8223 0.6321
0.6321 0.6911 0.6911 0.6289 0.5132 0.5132 0.4654 0.4654 0.0886 0.0886
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.34125711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80245893
PAW double counting = 7344.88178164 -7324.63984961
entropy T*S EENTRO = 0.03505155
eigenvalues EBANDS = -1026.48822325
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.11431709 eV
energy without entropy = -192.14936864 energy(sigma->0) = -192.12600094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1078813E-01 (-0.1183085E-02)
number of electron 87.0000000 magnetization 1.0719819
augmentation part 3.5198260 magnetization 0.1213373
Broyden mixing:
rms(total) = 0.40412E-02 rms(broyden)= 0.37116E-02
rms(prec ) = 0.38708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
6.9111 3.9803 2.3352 2.3352 1.2867 1.2867 1.0892 0.7863 0.7863 0.8033
0.8033 0.5935 0.5935 0.6027 0.6027 0.6008 0.6008 0.5096 0.5096 0.0000
0.1463 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.38222584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80146074
PAW double counting = 7342.98601361 -7322.74535777
entropy T*S EENTRO = 0.03504496
eigenvalues EBANDS = -1026.45576169
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12510522 eV
energy without entropy = -192.16015018 energy(sigma->0) = -192.13678687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2039778E-02 ( 0.3634414E-02)
number of electron 87.0000000 magnetization 1.0718509
augmentation part 3.5203357 magnetization 0.1206211
Broyden mixing:
rms(total) = 0.31162E-02 rms(broyden)= 0.30850E-02
rms(prec ) = 0.32704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
6.9146 3.9985 2.3545 2.3545 1.2825 1.2825 1.1460 0.7089 0.7089 0.8123
0.8123 0.6692 0.6692 0.6460 0.6304 0.6203 0.6203 0.4952 0.4952 0.3529
0.1400 0.1400 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.37160449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80072566
PAW double counting = 7343.20314752 -7322.96224326
entropy T*S EENTRO = 0.03502993
eigenvalues EBANDS = -1026.46792113
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12714500 eV
energy without entropy = -192.16217493 energy(sigma->0) = -192.13882164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4073567E-02 ( 0.9301484E-03)
number of electron 87.0000000 magnetization 1.0716277
augmentation part 3.5203546 magnetization 0.1205170
Broyden mixing:
rms(total) = 0.40907E-02 rms(broyden)= 0.40760E-02
rms(prec ) = 0.42598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
6.9196 4.0069 2.3699 2.3699 1.3257 1.3257 1.0189 0.9060 0.6871 0.6871
0.7424 0.7424 0.7458 0.6242 0.6242 0.6525 0.6187 0.4994 0.4994 0.3479
0.0000 0.1442 0.1442 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.35854949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.80024536
PAW double counting = 7343.48072068 -7323.23969209
entropy T*S EENTRO = 0.03503568
eigenvalues EBANDS = -1026.48469948
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13121857 eV
energy without entropy = -192.16625425 energy(sigma->0) = -192.14289713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5889675E+05 (-0.5888835E+05)
number of electron 87.0186072 magnetization 1.0709308
augmentation part 2.7370887 magnetization 4.0670869
Broyden mixing:
rms(total) = 0.10356E+02 rms(broyden)= 0.10355E+02
rms(prec ) = 0.10405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
6.9196 4.0069 2.3699 2.3699 1.3252 1.3252 1.0170 0.9086 0.6869 0.6869
0.7423 0.7423 0.7458 0.6241 0.6241 0.6529 0.6188 0.4993 0.4993 0.3481
0.1442 0.1442 0.1415 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.35344325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.79985242
PAW double counting = 7343.48697299 -7323.24592987
entropy T*S EENTRO = -0.04482854
eigenvalues EBANDS = -59923.16374992
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59088.88540540 eV
energy without entropy = -59088.84057686 energy(sigma->0) = -59088.87046255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.3916787E+05 (-0.1995116E+05)
number of electron 86.9834044 magnetization 1.0695659
augmentation part 3.0297216 magnetization 7.0452887
Broyden mixing:
rms(total) = 0.14513E+02 rms(broyden)= 0.14507E+02
rms(prec ) = 0.14562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
6.9199 4.0084 2.3685 2.3685 1.3253 1.3253 1.0214 0.6882 0.6882 0.8961
0.7447 0.7447 0.7552 0.6242 0.6242 0.6571 0.6135 0.4999 0.4999 0.3471
0.1442 0.1442 0.1421 0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.33401731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05716788
PAW double counting = 7344.78712298 -7324.54602316
entropy T*S EENTRO = -0.01530695
eigenvalues EBANDS = -20755.60236045
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19921.01769624 eV
energy without entropy = -19921.00238929 energy(sigma->0) = -19921.01259392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1661267E+05 (-0.2552466E+04)
number of electron 87.7845713 magnetization 1.0258813
augmentation part 2.6249496 magnetization 15.5137134
Broyden mixing:
rms(total) = 0.69636E+01 rms(broyden)= 0.69592E+01
rms(prec ) = 0.72418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
6.9215 4.0071 2.3699 2.3699 1.3229 1.3229 1.0086 0.6799 0.6799 0.8935
0.7500 0.7500 0.7607 0.6225 0.6225 0.6573 0.6141 0.5065 0.5065 0.3550
0.1438 0.1438 0.1388 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.35975223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.51061278
PAW double counting = 7346.10818329 -7325.86681265
entropy T*S EENTRO = 0.00261144
eigenvalues EBANDS = -4143.37717091
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3308.34660752 eV
energy without entropy = -3308.34921896 energy(sigma->0) = -3308.34747800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1198596E+04 (-0.2541383E+04)
number of electron 87.8003259 magnetization 1.0267511
augmentation part 2.7573931 magnetization 24.8093704
Broyden mixing:
rms(total) = 0.10631E+02 rms(broyden)= 0.10626E+02
rms(prec ) = 0.10994E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
6.9216 4.0102 2.3722 2.3722 1.3239 1.3239 1.0134 0.9000 0.6757 0.6757
0.7533 0.7533 0.7446 0.6616 0.6154 0.6218 0.6218 0.5053 0.5053 0.3585
0.1439 0.1439 0.1393 0.0004 0.0004 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.57450941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20190754
PAW double counting = 7349.18684683 -7328.94458975
entropy T*S EENTRO = 0.01216545
eigenvalues EBANDS = -5343.45969312
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4506.94215170 eV
energy without entropy = -4506.95431715 energy(sigma->0) = -4506.94620685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9309382E+04 (-0.1349251E+05)
number of electron 87.0498665 magnetization 1.0274431
augmentation part 2.0603727 magnetization 23.0065109
Broyden mixing:
rms(total) = 0.10665E+02 rms(broyden)= 0.10662E+02
rms(prec ) = 0.11054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
6.9217 4.0109 2.3723 2.3723 1.3218 1.3218 1.0043 0.9112 0.6779 0.6779
0.7531 0.7531 0.7427 0.6225 0.6225 0.6624 0.6144 0.5061 0.5061 0.3565
0.1439 0.1439 0.1391 0.0004 0.0005 0.0005 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.65197611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.21975276
PAW double counting = 7347.58163098 -7327.33795842
entropy T*S EENTRO = -0.01242076
eigenvalues EBANDS = -14653.75905388
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13816.32430467 eV
energy without entropy = -13816.31188391 energy(sigma->0) = -13816.32016442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.7976608E+04 (-0.2356302E+04)
number of electron 89.5038384 magnetization 1.0249192
augmentation part 2.5962832 magnetization 17.4860650
Broyden mixing:
rms(total) = 0.86298E+01 rms(broyden)= 0.86287E+01
rms(prec ) = 0.89059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
6.9225 4.0119 2.3738 2.3738 1.3218 1.3218 0.9796 0.9334 0.6723 0.6723
0.7485 0.7485 0.7368 0.6720 0.6152 0.6219 0.6219 0.5170 0.5170 0.3522
0.1437 0.1437 0.1367 0.0010 0.0010 0.0009 0.0007 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.38899132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.29983060
PAW double counting = 7348.58700203 -7328.34133071
entropy T*S EENTRO = 0.01681140
eigenvalues EBANDS = -6676.52551576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5839.71647300 eV
energy without entropy = -5839.73328440 energy(sigma->0) = -5839.72207680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1670760E+04 (-0.5860210E+04)
number of electron 89.2422890 magnetization 1.0184039
augmentation part 2.4557385 magnetization 24.2969836
Broyden mixing:
rms(total) = 0.92122E+01 rms(broyden)= 0.92119E+01
rms(prec ) = 0.95344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
6.9225 4.0118 2.3739 2.3739 1.3230 1.3230 0.9723 0.9395 0.6714 0.6714
0.7487 0.7487 0.7359 0.6716 0.6153 0.6218 0.6218 0.5173 0.5173 0.3529
0.1437 0.1437 0.1367 0.0011 0.0011 0.0008 0.0007 0.0005 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.33395288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.68194861
PAW double counting = 7349.25377149 -7329.00718656
entropy T*S EENTRO = -0.01320064
eigenvalues EBANDS = -8348.69320009
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7510.47609930 eV
energy without entropy = -7510.46289866 energy(sigma->0) = -7510.47169909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6995325E+04 (-0.4718079E+04)
number of electron 89.2555877 magnetization 1.0170536
augmentation part 2.2789534 magnetization 26.0117633
Broyden mixing:
rms(total) = 0.10712E+02 rms(broyden)= 0.10712E+02
rms(prec ) = 0.11077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
6.9226 4.0117 2.3740 2.3740 1.3212 1.3212 0.9571 0.9571 0.6714 0.6714
0.7486 0.7486 0.7379 0.6723 0.6151 0.6218 0.6218 0.5157 0.5157 0.3531
0.1437 0.1437 0.1366 0.0013 0.0013 0.0010 0.0010 0.0009 0.0009 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.33374399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.58252849
PAW double counting = 7350.09270051 -7329.84620084
entropy T*S EENTRO = -0.03547984
eigenvalues EBANDS = -15343.89698334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14505.80145824 eV
energy without entropy = -14505.76597839 energy(sigma->0) = -14505.78963162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8166329E+05 (-0.9176932E+05)
number of electron 88.9699127 magnetization 1.0142079
augmentation part 1.8760563 magnetization 31.7379419
Broyden mixing:
rms(total) = 0.12980E+02 rms(broyden)= 0.12979E+02
rms(prec ) = 0.13375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
6.9236 4.0103 2.3732 2.3732 1.3201 1.3201 0.9510 0.9510 0.6705 0.6705
0.7550 0.7550 0.7417 0.6704 0.6141 0.6243 0.6243 0.5132 0.5132 0.3467
0.1445 0.1445 0.1430 0.0013 0.0013 0.0011 0.0011 0.0010 0.0010 0.0010
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.33664175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.60361872
PAW double counting = 7350.43913234 -7330.19260422
entropy T*S EENTRO = -0.02654594
eigenvalues EBANDS = -97007.21124287
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96169.08856296 eV
energy without entropy = -96169.06201702 energy(sigma->0) = -96169.07971431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5647303E+05 (-0.1497631E+06)
number of electron 86.9864411 magnetization 1.0073937
augmentation part 1.6179822 magnetization 35.8063946
Broyden mixing:
rms(total) = 0.16884E+02 rms(broyden)= 0.16883E+02
rms(prec ) = 0.17360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
6.9235 4.0107 2.3725 2.3725 1.3207 1.3207 0.9505 0.9505 0.6702 0.6702
0.7544 0.7544 0.7453 0.6244 0.6244 0.6697 0.6132 0.5122 0.5122 0.3473
0.1445 0.1445 0.1433 0.0011 0.0011 0.0012 0.0012 0.0010 0.0010 0.0010
0.0002 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.29346562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.23691010
PAW double counting = 7350.75548920 -7330.50854994
entropy T*S EENTRO = -0.02931349
eigenvalues EBANDS = -153479.91107183
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152642.11428081 eV
energy without entropy = -152642.08496732 energy(sigma->0) = -152642.10450964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9970883E+05 (-0.2499365E+06)
number of electron 87.6509800 magnetization 1.0165901
augmentation part 1.8904744 magnetization 46.4847796
Broyden mixing:
rms(total) = 0.28238E+02 rms(broyden)= 0.28235E+02
rms(prec ) = 0.28575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
6.9231 4.0109 2.3695 2.3695 1.3119 1.3119 1.0481 0.6750 0.6750 0.8480
0.7580 0.7580 0.7697 0.6262 0.6262 0.6630 0.6118 0.5158 0.5158 0.3406
0.1446 0.1446 0.1441 0.0013 0.0013 0.0011 0.0011 0.0011 0.0011 0.0009
0.0009 0.0004 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.20301676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.41772154
PAW double counting = 7349.03046462 -7328.78323430
entropy T*S EENTRO = 0.00477472
eigenvalues EBANDS = -253188.04453362
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252350.94210303 eV
energy without entropy = -252350.94687775 energy(sigma->0) = -252350.94369460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1179533E+06 (-0.3702322E+06)
number of electron 88.1396525 magnetization 1.0165153
augmentation part 1.5348088 magnetization 45.6779238
Broyden mixing:
rms(total) = 0.41470E+02 rms(broyden)= 0.41470E+02
rms(prec ) = 0.41681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
6.9232 4.0109 2.3698 2.3698 1.3122 1.3122 1.0484 0.6740 0.6740 0.8474
0.7585 0.7585 0.7708 0.6263 0.6263 0.6617 0.6114 0.5162 0.5162 0.3423
0.1445 0.1445 0.1430 0.0013 0.0013 0.0012 0.0012 0.0011 0.0011 0.0009
0.0009 0.0004 0.0002 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.01322148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.15167043
PAW double counting = 7345.47177020 -7325.22312746
entropy T*S EENTRO = -0.00140420
eigenvalues EBANDS = -371143.21950181
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370304.19809355 eV
energy without entropy = -370304.19668935 energy(sigma->0) = -370304.19762548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1273801E+06 (-0.2439078E+06)
number of electron 88.8094444 magnetization 1.0234718
augmentation part 1.8069698 magnetization 31.2042414
Broyden mixing:
rms(total) = 0.39582E+02 rms(broyden)= 0.39582E+02
rms(prec ) = 0.39725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
6.9230 4.0119 2.3697 2.3697 1.3145 1.3145 1.0419 0.6740 0.6740 0.8562
0.7575 0.7575 0.7674 0.6262 0.6262 0.6617 0.6105 0.5152 0.5152 0.3435
0.1444 0.1444 0.1423 0.0013 0.0013 0.0011 0.0011 0.0011 0.0011 0.0009
0.0009 0.0003 0.0003 0.0004 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.00162816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.59834157
PAW double counting = 7346.36712830 -7326.11740125
entropy T*S EENTRO = -0.02440928
eigenvalues EBANDS = -243762.53748242
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242924.07973047 eV
energy without entropy = -242924.05532119 energy(sigma->0) = -242924.07159405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2498284E+06 (-0.3377935E+06)
number of electron 88.2734059 magnetization 1.0233212
augmentation part 1.8734648 magnetization 23.9123083
Broyden mixing:
rms(total) = 0.42352E+02 rms(broyden)= 0.42352E+02
rms(prec ) = 0.42447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7414
6.9230 4.0118 2.3698 2.3698 1.3146 1.3146 1.0416 0.6740 0.6740 0.8560
0.7575 0.7575 0.7678 0.6262 0.6262 0.6617 0.6105 0.5152 0.5152 0.3434
0.1444 0.1444 0.1423 0.0013 0.0013 0.0011 0.0011 0.0011 0.0011 0.0009
0.0009 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.98861238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.41507098
PAW double counting = 7346.53617226 -7326.28651567
entropy T*S EENTRO = -0.01714156
eigenvalues EBANDS = -493590.73606356
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492752.44136916 eV
energy without entropy = -492752.42422760 energy(sigma->0) = -492752.43565531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1504754E+07 (-0.1443891E+07)
number of electron 87.6016652 magnetization 1.0210219
augmentation part 1.4742603 magnetization 31.1252297
Broyden mixing:
rms(total) = 0.53890E+02 rms(broyden)= 0.53890E+02
rms(prec ) = 0.54005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
6.9229 4.0112 2.3680 2.3680 1.3134 1.3134 1.0592 0.6732 0.6732 0.7587
0.7587 0.8161 0.7911 0.6265 0.6265 0.6610 0.6106 0.5144 0.5144 0.3419
0.1445 0.1445 0.1429 0.0013 0.0013 0.0012 0.0012 0.0010 0.0010 0.0009
0.0009 0.0005 0.0005 0.0004 0.0003 0.0003 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.98588750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.84530549
PAW double counting = 7346.72618918 -7326.47659201
entropy T*S EENTRO = -0.02779941
eigenvalues EBANDS = -1998344.00306333
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1997506.28612681 eV
energy without entropy = -1997506.25832741 energy(sigma->0) = -1997506.27686034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2423676E+07 (-0.1520936E+07)
number of electron 87.2640174 magnetization 1.0205661
augmentation part 1.2326479 magnetization 27.8822841
Broyden mixing:
rms(total) = 0.54576E+02 rms(broyden)= 0.54576E+02
rms(prec ) = 0.54699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
6.9228 4.0126 2.3691 2.3691 1.3127 1.3127 1.0642 0.6688 0.6688 0.7581
0.7581 0.8081 0.8081 0.6249 0.6249 0.6589 0.6096 0.5157 0.5157 0.3457
0.1447 0.1447 0.1449 0.0012 0.0012 0.0012 0.0012 0.0010 0.0010 0.0010
0.0010 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.05809027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.73696350
PAW double counting = 7347.24994696 -7327.00042433
entropy T*S EENTRO = -0.01372577
eigenvalues EBANDS = -4422019.83480353
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4421182.28441268 eV
energy without entropy = -4421182.27068691 energy(sigma->0) = -4421182.27983742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2420628E+06 (-0.3236910E+07)
number of electron 87.2847323 magnetization 1.0220552
augmentation part 0.7907386 magnetization 47.1953017
Broyden mixing:
rms(total) = 0.74870E+02 rms(broyden)= 0.74870E+02
rms(prec ) = 0.75017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
6.9231 4.0120 2.3692 2.3692 1.3116 1.3116 1.0678 0.6727 0.6727 0.7581
0.7581 0.8066 0.8066 0.6252 0.6252 0.6595 0.6103 0.5168 0.5168 0.3429
0.1446 0.1446 0.1443 0.0013 0.0013 0.0011 0.0011 0.0010 0.0010 0.0010
0.0010 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0002 0.0002 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.95413404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.23346245
PAW double counting = 7346.63018885 -7326.38024344
entropy T*S EENTRO = -0.01484895
eigenvalues EBANDS = -4664082.22726673
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4663245.07712109 eV
energy without entropy = -4663245.06227215 energy(sigma->0) = -4663245.07217144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.7082052E+06 (-0.3861455E+07)
number of electron 87.8626110 magnetization 1.0252651
augmentation part 0.6029404 magnetization 44.2510737
Broyden mixing:
rms(total) = 0.82443E+02 rms(broyden)= 0.82443E+02
rms(prec ) = 0.82565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
6.9232 4.0120 2.3692 2.3692 1.3147 1.3147 1.0646 0.6751 0.6751 0.7594
0.7594 0.8113 0.8005 0.6251 0.6251 0.6602 0.6104 0.5146 0.5146 0.3416
0.1447 0.1447 0.1453 0.0013 0.0013 0.0011 0.0011 0.0010 0.0010 0.0010
0.0010 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0001 0.0002 0.0002
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.96512105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.48090801
PAW double counting = 7346.37431108 -7326.12442325
entropy T*S EENTRO = 0.00408024
eigenvalues EBANDS = -3955877.24638215
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3955039.84090636 eV
energy without entropy = -3955039.84498660 energy(sigma->0) = -3955039.84226644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2159477E+07 (-0.5960746E+07)
number of electron 87.4669778 magnetization 1.0280071
augmentation part 1.3005786 magnetization 25.3980051
Broyden mixing:
rms(total) = 0.10011E+03 rms(broyden)= 0.10011E+03
rms(prec ) = 0.10018E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
6.9238 4.0119 2.3714 2.3714 1.3215 1.3215 1.0498 0.6742 0.6742 0.7549
0.7549 0.8191 0.7966 0.6263 0.6263 0.6589 0.6108 0.5192 0.5192 0.3349
0.1448 0.1448 0.1466 0.0013 0.0013 0.0011 0.0011 0.0010 0.0010 0.0010
0.0007 0.0007 0.0005 0.0005 0.0004 0.0004 0.0002 0.0002 0.0003 0.0002
0.0002 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.97458033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.81820638
PAW double counting = 7345.68991172 -7325.43902695
entropy T*S EENTRO = -0.04123136
eigenvalues EBANDS = -6115354.63933196
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6114516.95033174 eV
energy without entropy = -6114516.90910038 energy(sigma->0) = -6114516.93658795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4641614E+07 (-0.8256241E+06)
number of electron 88.3095059 magnetization 1.1542934
augmentation part 1.3085936 magnetization 23.4921809
Broyden mixing:
rms(total) = 0.63277E+02 rms(broyden)= 0.63277E+02
rms(prec ) = 0.63366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
6.9239 4.0124 2.3720 2.3720 1.3243 1.3243 1.0317 0.6766 0.6766 0.8475
0.7520 0.7520 0.7821 0.6265 0.6265 0.6599 0.6104 0.5199 0.5199 0.3325
0.1449 0.1449 0.1475 0.0013 0.0013 0.0011 0.0011 0.0009 0.0009 0.0009
0.0009 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0003 0.0003 0.0003
0.0003 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.13459250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.49365882
PAW double counting = 7347.01148637 -7326.76190548
entropy T*S EENTRO = -0.03645014
eigenvalues EBANDS = -1473740.43875947
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1472903.23084162 eV
energy without entropy = -1472903.19439148 energy(sigma->0) = -1472903.21869157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8699356E+07 (-0.9590734E+07)
number of electron 88.7989401 magnetization 1.0728992
augmentation part 1.1432146 magnetization 28.0104817
Broyden mixing:
rms(total) = 0.65240E+02 rms(broyden)= 0.65240E+02
rms(prec ) = 0.65329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5466
6.8440 3.9621 2.3030 1.1377 1.1377 0.6706 0.6706 0.6929 0.6929 0.6373
0.6420 0.6420 0.5224 0.5224 0.3322 0.1382 0.1382 0.1602 0.0015 0.0015
0.0013 0.0013 0.0013 0.0013 0.0012 0.0012 0.0008 0.0008 0.0006 0.0006
0.0006 0.0006 0.0004 0.0004 0.0003 0.0003 0.0003 0.0000 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8622.32357968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.61299159
PAW double counting = 7313.65293251 -7293.36758169
entropy T*S EENTRO = 0.00753657
eigenvalues EBANDS = -10173099.21071387
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10172258.99269380 eV
energy without entropy =-10172259.00023037 energy(sigma->0) =-10172258.99520599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.9381613E+07 (-0.7618652E+06)
number of electron 89.3372918 magnetization 1.0701270
augmentation part 1.2542964 magnetization 20.5704430
Broyden mixing:
rms(total) = 0.54423E+02 rms(broyden)= 0.54423E+02
rms(prec ) = 0.54488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
6.8439 3.9622 2.3033 1.1362 1.1362 0.6703 0.6703 0.6924 0.6924 0.6374
0.6423 0.6423 0.5220 0.5220 0.3319 0.1385 0.1385 0.1601 0.0016 0.0016
0.0016 0.0016 0.0015 0.0015 0.0015 0.0015 0.0009 0.0009 0.0006 0.0006
0.0006 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.46706437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.17924422
PAW double counting = 7333.88215283 -7313.59870460
entropy T*S EENTRO = 0.00161986
eigenvalues EBANDS = -791485.07811320
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790646.44514449 eV
energy without entropy = -790646.44676435 energy(sigma->0) = -790646.44568444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1172220E+07 (-0.1835683E+07)
number of electron 88.8687931 magnetization 1.1391734
augmentation part 1.1826017 magnetization 33.4956157
Broyden mixing:
rms(total) = 0.77487E+02 rms(broyden)= 0.77487E+02
rms(prec ) = 0.77562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
6.8435 3.9647 2.3029 1.1394 1.1394 0.6658 0.6658 0.6923 0.6923 0.6360
0.6391 0.6391 0.5246 0.5246 0.3336 0.1392 0.1392 0.1625 0.0017 0.0017
0.0016 0.0016 0.0016 0.0016 0.0015 0.0015 0.0015 0.0015 0.0010 0.0010
0.0006 0.0006 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.49031205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.41446260
PAW double counting = 7333.73430601 -7313.45183301
entropy T*S EENTRO = 0.01247510
eigenvalues EBANDS = -1963704.93000249
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962866.07518307 eV
energy without entropy = -1962866.08765817 energy(sigma->0) = -1962866.07934143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1172034E+07 (-0.7586666E+06)
number of electron 89.2399836 magnetization 1.2133420
augmentation part 1.8136205 magnetization 14.6186542
Broyden mixing:
rms(total) = 0.50360E+02 rms(broyden)= 0.50359E+02
rms(prec ) = 0.50421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
6.8434 3.9652 2.3032 1.1415 1.1415 0.6638 0.6638 0.6900 0.6900 0.6349
0.6383 0.6383 0.5241 0.5241 0.3378 0.1387 0.1387 0.1604 0.0019 0.0019
0.0018 0.0018 0.0019 0.0019 0.0017 0.0017 0.0016 0.0016 0.0014 0.0010
0.0010 0.0006 0.0006 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.53606393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.17818247
PAW double counting = 7336.05283694 -7315.76100443
entropy T*S EENTRO = 0.00888556
eigenvalues EBANDS = -791671.01487401
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790832.43631664 eV
energy without entropy = -790832.44520220 energy(sigma->0) = -790832.43927849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3047611E+06 (-0.5465346E+06)
number of electron 88.7018543 magnetization 1.2109000
augmentation part 1.3144336 magnetization 33.3117141
Broyden mixing:
rms(total) = 0.69793E+02 rms(broyden)= 0.69793E+02
rms(prec ) = 0.69872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4972
6.8450 3.9652 2.3032 1.1420 1.1420 0.6652 0.6652 0.6346 0.6852 0.6852
0.6421 0.6421 0.5266 0.5266 0.3352 0.1391 0.1391 0.1588 0.0036 0.0032
0.0032 0.0025 0.0025 0.0025 0.0020 0.0020 0.0017 0.0017 0.0018 0.0018
0.0011 0.0011 0.0006 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003
0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.67918970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.38581946
PAW double counting = 7333.50752356 -7313.19424110
entropy T*S EENTRO = -0.00063510
eigenvalues EBANDS = -1096431.16834823
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1095593.51335034 eV
energy without entropy = -1095593.51271525 energy(sigma->0) = -1095593.51313865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.6393761E+06 (-0.8649519E+06)
number of electron 87.3785996 magnetization 1.0446288
augmentation part 1.1340257 magnetization 20.4957447
Broyden mixing:
rms(total) = 0.52329E+02 rms(broyden)= 0.52329E+02
rms(prec ) = 0.52430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3191
4.9354 2.1970 1.0795 0.8375 0.6217 0.6217 0.6129 0.5104 0.5104 0.3390
0.1760 0.1446 0.1446 0.0040 0.0034 0.0034 0.0035 0.0023 0.0023 0.0015
0.0015 0.0015 0.0015 0.0016 0.0014 0.0014 0.0007 0.0007 0.0006 0.0005
0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.59844131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.99515094
PAW double counting = 7332.57802930 -7312.26266951
entropy T*S EENTRO = -0.00515454
eigenvalues EBANDS = -1735807.00049034
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1734969.65785470 eV
energy without entropy = -1734969.65270016 energy(sigma->0) = -1734969.65613652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2198261E+07 (-0.3194263E+06)
number of electron 87.6714375 magnetization 1.0662044
augmentation part 1.1619078 magnetization 25.0120894
Broyden mixing:
rms(total) = 0.53309E+02 rms(broyden)= 0.53309E+02
rms(prec ) = 0.53428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3117
4.9361 2.1969 1.0759 0.8358 0.6240 0.6240 0.6130 0.5101 0.5101 0.3415
0.1761 0.1442 0.1442 0.0052 0.0041 0.0041 0.0034 0.0035 0.0035 0.0029
0.0029 0.0027 0.0023 0.0023 0.0016 0.0014 0.0010 0.0010 0.0006 0.0005
0.0005 0.0004 0.0004 0.0003 0.0002 0.0003 0.0003 0.0003 0.0000 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.39613139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.21370483
PAW double counting = 7335.83063777 -7315.48417942
entropy T*S EENTRO = -0.03782420
eigenvalues EBANDS = -3934066.56029408
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3933230.79836574 eV
energy without entropy = -3933230.76054154 energy(sigma->0) = -3933230.78575768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.2277868E+07 (-0.9265083E+06)
number of electron 88.0810398 magnetization 1.0761337
augmentation part 1.0263481 magnetization 26.9921684
Broyden mixing:
rms(total) = 0.55100E+02 rms(broyden)= 0.55100E+02
rms(prec ) = 0.55217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3046
4.9370 2.1976 1.0775 0.8347 0.6240 0.6240 0.6140 0.5119 0.5119 0.3417
0.1737 0.1443 0.1443 0.0059 0.0059 0.0062 0.0048 0.0048 0.0040 0.0034
0.0024 0.0024 0.0020 0.0020 0.0016 0.0016 0.0016 0.0016 0.0010 0.0010
0.0005 0.0005 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8626.31617130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.37620879
PAW double counting = 7343.21693378 -7322.86894236
entropy T*S EENTRO = 0.02425980
eigenvalues EBANDS = -1656198.53000339
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1655362.46199391 eV
energy without entropy = -1655362.48625371 energy(sigma->0) = -1655362.47008051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.3675954E+06 (-0.1724037E+06)
number of electron 88.2609914 magnetization 1.0777169
augmentation part 1.0828287 magnetization 27.1484965
Broyden mixing:
rms(total) = 0.53211E+02 rms(broyden)= 0.53211E+02
rms(prec ) = 0.53326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2979
4.9370 2.1992 1.0803 0.8295 0.6246 0.6246 0.6140 0.5120 0.5120 0.3435
0.1724 0.1444 0.1444 0.0088 0.0080 0.0080 0.0071 0.0071 0.0034 0.0030
0.0030 0.0030 0.0025 0.0025 0.0023 0.0023 0.0017 0.0017 0.0014 0.0010
0.0010 0.0006 0.0006 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003
0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8624.89801751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.60606308
PAW double counting = 7338.44292200 -7318.08865981
entropy T*S EENTRO = 0.02420277
eigenvalues EBANDS = -1288604.79821887
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1287767.07598757 eV
energy without entropy = -1287767.10019034 energy(sigma->0) = -1287767.08405516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7842092E+07 (-0.3507071E+06)
number of electron 87.1717529 magnetization 1.0430729
augmentation part 1.1433831 magnetization 24.0184851
Broyden mixing:
rms(total) = 0.44974E+02 rms(broyden)= 0.44974E+02
rms(prec ) = 0.45118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
4.9439 2.1992 1.0864 0.8310 0.6247 0.6247 0.6145 0.5131 0.5131 0.3387
0.1725 0.1452 0.1452 0.0086 0.0086 0.0089 0.0089 0.0075 0.0065 0.0037
0.0037 0.0031 0.0031 0.0025 0.0017 0.0017 0.0015 0.0015 0.0015 0.0014
0.0009 0.0009 0.0007 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003
0.0003 0.0000 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8625.10785293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.66111726
PAW double counting = 7337.94569704 -7317.59330606
entropy T*S EENTRO = 0.00619321
eigenvalues EBANDS = -9130696.34195354
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9129858.79438426 eV
energy without entropy = -9129858.80057746 energy(sigma->0) = -9129858.79644866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.2786367E+07 (-0.4716028E+06)
number of electron 87.4479782 magnetization 1.1615112
augmentation part 1.2494407 magnetization 15.1504694
Broyden mixing:
rms(total) = 0.38419E+02 rms(broyden)= 0.38419E+02
rms(prec ) = 0.38567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0952
1.3650 0.5515 0.5515 0.4926 0.3245 0.1504 0.1504 0.1170 0.0111 0.0111
0.0112 0.0112 0.0081 0.0081 0.0071 0.0071 0.0056 0.0031 0.0023 0.0023
0.0021 0.0021 0.0018 0.0016 0.0014 0.0014 0.0010 0.0010 0.0005 0.0005
0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0000 0.0001 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8628.07858177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.52825012
PAW double counting = 7374.16093966 -7353.79844689
entropy T*S EENTRO = 0.03091405
eigenvalues EBANDS = -6344325.77501606
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6343491.29622014 eV
energy without entropy = -6343491.32713419 energy(sigma->0) = -6343491.30652482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1374632E+07 (-0.1639442E+07)
number of electron 86.7895560 magnetization 1.1399713
augmentation part 0.7798385 magnetization 41.2151824
Broyden mixing:
rms(total) = 0.47992E+02 rms(broyden)= 0.47991E+02
rms(prec ) = 0.48229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0936
1.3651 0.5508 0.5508 0.4801 0.3319 0.1526 0.1526 0.1118 0.0194 0.0194
0.0176 0.0132 0.0132 0.0094 0.0094 0.0062 0.0054 0.0037 0.0032 0.0032
0.0022 0.0022 0.0018 0.0018 0.0018 0.0016 0.0009 0.0009 0.0008 0.0006
0.0006 0.0006 0.0003 0.0003 0.0004 0.0004 0.0003 0.0003 0.0000 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8628.27624140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.52892972
PAW double counting = 7379.32013222 -7358.96998384
entropy T*S EENTRO = -0.01369819
eigenvalues EBANDS = -4969693.26818073
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4968859.04332146 eV
energy without entropy = -4968859.02962326 energy(sigma->0) = -4968859.03875539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2927833E+07 (-0.1347232E+07)
number of electron 87.8831515 magnetization 1.1253072
augmentation part 0.3793223 magnetization 53.8810708
Broyden mixing:
rms(total) = 0.63255E+02 rms(broyden)= 0.63254E+02
rms(prec ) = 0.63466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
1.3640 0.5539 0.5539 0.4457 0.3603 0.1528 0.1528 0.1100 0.0200 0.0200
0.0152 0.0152 0.0150 0.0150 0.0147 0.0147 0.0062 0.0036 0.0031 0.0023
0.0023 0.0021 0.0021 0.0020 0.0020 0.0015 0.0015 0.0014 0.0011 0.0011
0.0005 0.0005 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8628.54936409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.41342200
PAW double counting = 7388.30281310 -7367.96716922
entropy T*S EENTRO = 0.02844220
eigenvalues EBANDS = -2041860.29292913
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2041026.42906439 eV
energy without entropy = -2041026.45750658 energy(sigma->0) = -2041026.43854512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5037820E+06 (-0.1641092E+07)
number of electron 87.5721792 magnetization 1.1249921
augmentation part 1.1235697 magnetization 24.6622343
Broyden mixing:
rms(total) = 0.55854E+02 rms(broyden)= 0.55854E+02
rms(prec ) = 0.55983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0900
1.3639 0.5533 0.5533 0.4504 0.3557 0.1519 0.1519 0.1121 0.0176 0.0176
0.0167 0.0167 0.0150 0.0150 0.0151 0.0151 0.0102 0.0062 0.0033 0.0030
0.0030 0.0026 0.0026 0.0024 0.0023 0.0023 0.0015 0.0013 0.0012 0.0010
0.0010 0.0006 0.0006 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8627.83722376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.99701313
PAW double counting = 7383.27442542 -7362.92166355
entropy T*S EENTRO = -0.00988874
eigenvalues EBANDS = -2545643.53535124
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2544808.39696798 eV
energy without entropy = -2544808.38707924 energy(sigma->0) = -2544808.39367173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6411407E+06 (-0.1510251E+07)
number of electron 87.6832435 magnetization 1.1683911
augmentation part 0.8948316 magnetization 42.0140573
Broyden mixing:
rms(total) = 0.66512E+02 rms(broyden)= 0.66512E+02
rms(prec ) = 0.66673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0888
1.3532 0.5427 0.5427 0.5283 0.3265 0.1523 0.1523 0.1104 0.0187 0.0187
0.0175 0.0175 0.0148 0.0148 0.0148 0.0148 0.0139 0.0139 0.0060 0.0043
0.0042 0.0026 0.0026 0.0019 0.0019 0.0018 0.0018 0.0019 0.0019 0.0015
0.0011 0.0011 0.0005 0.0005 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003
0.0000 0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8628.62341109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.77185620
PAW double counting = 7391.91261525 -7371.56521640
entropy T*S EENTRO = -0.02128880
eigenvalues EBANDS = -1904501.76738671
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1903667.65711077 eV
energy without entropy = -1903667.63582197 energy(sigma->0) = -1903667.65001450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1844966E+07 (-0.6494092E+06)
number of electron 87.6062210 magnetization 1.2449467
augmentation part 2.0094446 magnetization 8.1014692
Broyden mixing:
rms(total) = 0.30541E+02 rms(broyden)= 0.30540E+02
rms(prec ) = 0.30657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0309
0.3929 0.3929 0.1090 0.1090 0.0310 0.0228 0.0228 0.0174 0.0174 0.0172
0.0172 0.0158 0.0158 0.0101 0.0101 0.0064 0.0045 0.0034 0.0034 0.0026
0.0020 0.0020 0.0015 0.0015 0.0014 0.0014 0.0011 0.0011 0.0006 0.0005
0.0005 0.0004 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8628.77212079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.14536484
PAW double counting = 7395.00195178 -7374.65692788
entropy T*S EENTRO = -0.03574825
eigenvalues EBANDS = -3749468.43718898
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3748634.11894852 eV
energy without entropy = -3748634.08320027 energy(sigma->0) = -3748634.10703244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4554157E+07 (-0.3026648E+06)
number of electron 86.7068978 magnetization 1.2624029
augmentation part 0.9505512 magnetization 30.3402662
Broyden mixing:
rms(total) = 0.53411E+02 rms(broyden)= 0.53411E+02
rms(prec ) = 0.53587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0312
0.3934 0.3934 0.1090 0.1090 0.0320 0.0320 0.0170 0.0209 0.0209 0.0189
0.0189 0.0181 0.0181 0.0159 0.0159 0.0064 0.0059 0.0059 0.0045 0.0026
0.0026 0.0027 0.0025 0.0025 0.0019 0.0019 0.0010 0.0008 0.0008 0.0008
0.0006 0.0006 0.0005 0.0002 0.0001 0.0003 0.0003 0.0003 0.0003 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8622.14969891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.66406173
PAW double counting = 7396.19181777 -7375.93875004
entropy T*S EENTRO = -0.04680638
eigenvalues EBANDS = -8303630.97833841
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8302790.62199347 eV
energy without entropy = -8302790.57518709 energy(sigma->0) = -8302790.60639134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.4981315E+07 (-0.2811808E+07)
number of electron 88.0222399 magnetization 1.2654751
augmentation part 0.9464015 magnetization 21.6855612
Broyden mixing:
rms(total) = 0.56687E+02 rms(broyden)= 0.56687E+02
rms(prec ) = 0.56811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0316
0.3917 0.3917 0.1091 0.1091 0.0408 0.0408 0.0235 0.0235 0.0196 0.0196
0.0200 0.0200 0.0168 0.0168 0.0160 0.0160 0.0125 0.0052 0.0060 0.0047
0.0047 0.0021 0.0021 0.0019 0.0017 0.0017 0.0014 0.0014 0.0012 0.0009
0.0009 0.0006 0.0006 0.0006 0.0002 0.0003 0.0003 0.0003 0.0003 0.0003
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8621.03900966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.58435959
PAW double counting = 7387.33423890 -7367.08984502
entropy T*S EENTRO = -0.01697248
eigenvalues EBANDS = -3322316.83991134
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3321475.43141924 eV
energy without entropy = -3321475.41444676 energy(sigma->0) = -3321475.42576175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6765139E+06 (-0.3963921E+07)
number of electron 88.4267571 magnetization 1.2651742
augmentation part 0.1140304 magnetization 50.0497853
Broyden mixing:
rms(total) = 0.80552E+02 rms(broyden)= 0.80552E+02
rms(prec ) = 0.80688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0322
0.3928 0.3928 0.1088 0.1088 0.0453 0.0453 0.0316 0.0316 0.0287 0.0287
0.0216 0.0202 0.0202 0.0158 0.0158 0.0153 0.0153 0.0109 0.0063 0.0038
0.0026 0.0026 0.0024 0.0024 0.0025 0.0025 0.0019 0.0019 0.0013 0.0010
0.0010 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0002
0.0002 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8621.57727152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.12539089
PAW double counting = 7399.79956086 -7379.57406309
entropy T*S EENTRO = -0.07717864
eigenvalues EBANDS = -3998830.63167734
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3997989.29951806 eV
energy without entropy = -3997989.22233943 energy(sigma->0) = -3997989.27379185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1069677E+07 (-0.2803737E+07)
number of electron 88.7468380 magnetization 1.2627148
augmentation part 0.9343885 magnetization 16.7179370
Broyden mixing:
rms(total) = 0.58381E+02 rms(broyden)= 0.58380E+02
rms(prec ) = 0.58460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0313
0.3944 0.3944 0.1087 0.1087 0.0453 0.0453 0.0305 0.0305 0.0270 0.0270
0.0199 0.0199 0.0155 0.0155 0.0154 0.0154 0.0099 0.0099 0.0091 0.0063
0.0027 0.0027 0.0026 0.0026 0.0025 0.0025 0.0020 0.0020 0.0013 0.0010
0.0010 0.0006 0.0006 0.0006 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003
0.0000 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8621.58488590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.18856745
PAW double counting = 7399.77609863 -7379.55057006
entropy T*S EENTRO = 0.04199900
eigenvalues EBANDS = -2929153.64690313
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2928312.13997324 eV
energy without entropy = -2928312.18197224 energy(sigma->0) = -2928312.15397291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6587579E+06 (-0.2730202E+07)
number of electron 87.9686900 magnetization 1.1476730
augmentation part 0.4561342 magnetization 38.9871301
Broyden mixing:
rms(total) = 0.96501E+02 rms(broyden)= 0.96501E+02
rms(prec ) = 0.96595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0102
0.0486 0.0486 0.0398 0.0398 0.0312 0.0312 0.0206 0.0211 0.0211 0.0155
0.0155 0.0150 0.0150 0.0060 0.0049 0.0049 0.0038 0.0038 0.0023 0.0023
0.0021 0.0021 0.0017 0.0017 0.0015 0.0015 0.0009 0.0009 0.0008 0.0008
0.0005 0.0006 0.0004 0.0004 0.0004 0.0004 0.0001 0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8621.36572910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.13440526
PAW double counting = 7401.12667661 -7380.89451773
entropy T*S EENTRO = 0.00650527
eigenvalues EBANDS = -3587911.73193585
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3587070.08887476 eV
energy without entropy = -3587070.09538004 energy(sigma->0) = -3587070.09104319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3769664E+07 (-0.2153136E+07)
number of electron 87.6500596 magnetization 1.1791582
augmentation part 1.7814299 magnetization 11.8976445
Broyden mixing:
rms(total) = 0.62801E+02 rms(broyden)= 0.62800E+02
rms(prec ) = 0.62854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0153
0.2131 0.0527 0.0527 0.0387 0.0387 0.0311 0.0311 0.0198 0.0213 0.0213
0.0156 0.0156 0.0150 0.0150 0.0060 0.0046 0.0046 0.0038 0.0038 0.0024
0.0024 0.0021 0.0021 0.0017 0.0017 0.0015 0.0015 0.0009 0.0009 0.0010
0.0010 0.0005 0.0006 0.0004 0.0004 0.0004 0.0004 0.0001 0.0001 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8588.65183069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.37643574
PAW double counting = 7306.24803172 -7285.57844354
entropy T*S EENTRO = 0.00080010
eigenvalues EBANDS = -7357615.12952759
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7356734.09881349 eV
energy without entropy = -7356734.09961359 energy(sigma->0) = -7356734.09908019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1458600E+07 (-0.3970129E+07)
number of electron 86.6179641 magnetization 1.1846069
augmentation part 0.8891903 magnetization 41.3620130
Broyden mixing:
rms(total) = 0.91431E+02 rms(broyden)= 0.91430E+02
rms(prec ) = 0.91546E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0161
0.1533 0.1077 0.0533 0.0533 0.0385 0.0385 0.0311 0.0311 0.0198 0.0218
0.0218 0.0151 0.0151 0.0150 0.0150 0.0060 0.0051 0.0043 0.0037 0.0037
0.0026 0.0026 0.0021 0.0021 0.0017 0.0017 0.0015 0.0015 0.0009 0.0009
0.0010 0.0010 0.0005 0.0006 0.0004 0.0004 0.0004 0.0004 0.0001 0.0001
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8577.08267828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.45620009
PAW double counting = 7324.14419201 -7303.41889343
entropy T*S EENTRO = -0.00913116
eigenvalues EBANDS = -5899025.81160827
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5898134.08619827 eV
energy without entropy = -5898134.07706712 energy(sigma->0) = -5898134.08315455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2497572E+07 (-0.2056314E+07)
number of electron 87.5599593 magnetization 1.1415337
augmentation part 1.0616216 magnetization 25.1453528
Broyden mixing:
rms(total) = 0.97125E+02 rms(broyden)= 0.97125E+02
rms(prec ) = 0.97196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0179
0.1866 0.1133 0.0558 0.0558 0.0551 0.0385 0.0385 0.0309 0.0309 0.0212
0.0212 0.0163 0.0154 0.0154 0.0148 0.0148 0.0061 0.0048 0.0048 0.0039
0.0039 0.0024 0.0024 0.0021 0.0021 0.0017 0.0017 0.0015 0.0015 0.0009
0.0009 0.0009 0.0009 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0001
0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8571.82613974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.03167891
PAW double counting = 7282.51551309 -7261.84531087
entropy T*S EENTRO = 0.02730566
eigenvalues EBANDS = -3401458.97396632
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3400562.43519851 eV
energy without entropy = -3400562.46250417 energy(sigma->0) = -3400562.44430039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1584830E+07 (-0.2503545E+07)
number of electron 86.9189209 magnetization 1.1277995
augmentation part 0.1501826 magnetization 60.4558498
Broyden mixing:
rms(total) = 0.15954E+03 rms(broyden)= 0.15954E+03
rms(prec ) = 0.15963E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0203
0.1663 0.1663 0.0733 0.0733 0.0525 0.0525 0.0393 0.0393 0.0310 0.0310
0.0219 0.0211 0.0211 0.0153 0.0153 0.0147 0.0147 0.0060 0.0046 0.0046
0.0036 0.0036 0.0024 0.0024 0.0021 0.0021 0.0017 0.0017 0.0015 0.0015
0.0009 0.0009 0.0009 0.0009 0.0006 0.0004 0.0004 0.0004 0.0004 0.0004
0.0001 0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8567.98251959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.52755053
PAW double counting = 7260.32002863 -7239.69426939
entropy T*S EENTRO = 0.00469862
eigenvalues EBANDS = -4986292.10139854
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4985392.29018898 eV
energy without entropy = -4985392.29488760 energy(sigma->0) = -4985392.29175518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1021072E+07 (-0.6000056E+07)
number of electron 86.9483105 magnetization 1.0053747
augmentation part 0.2435265 magnetization 58.4138980
Broyden mixing:
rms(total) = 0.19264E+03 rms(broyden)= 0.19264E+03
rms(prec ) = 0.19272E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0196
0.1650 0.1650 0.0521 0.0521 0.0414 0.0440 0.0440 0.0244 0.0197 0.0197
0.0168 0.0168 0.0167 0.0167 0.0136 0.0126 0.0126 0.0089 0.0080 0.0080
0.0046 0.0046 0.0028 0.0024 0.0021 0.0021 0.0014 0.0008 0.0008 0.0008
0.0006 0.0006 0.0005 0.0004 0.0002 0.0002 0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8582.22781686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.69108014
PAW double counting = 7294.12257677 -7273.59465756
entropy T*S EENTRO = 0.00622912
eigenvalues EBANDS = -6007348.87578769
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6006464.24265531 eV
energy without entropy = -6006464.24888443 energy(sigma->0) = -6006464.24473169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1134712E+07 (-0.7130017E+07)
number of electron 87.3013230 magnetization 1.1210446
augmentation part 0.8157848 magnetization 58.5246424
Broyden mixing:
rms(total) = 0.25368E+03 rms(broyden)= 0.25368E+03
rms(prec ) = 0.25373E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0219
0.1661 0.1661 0.1114 0.0547 0.0512 0.0512 0.0401 0.0401 0.0262 0.0171
0.0171 0.0168 0.0168 0.0167 0.0167 0.0139 0.0128 0.0128 0.0100 0.0078
0.0078 0.0043 0.0043 0.0032 0.0024 0.0023 0.0023 0.0015 0.0008 0.0008
0.0007 0.0007 0.0006 0.0005 0.0005 0.0002 0.0002 0.0002 0.0002 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8543.24051530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.34191703
PAW double counting = 7670.51858480 -7627.37553595
entropy T*S EENTRO = 0.02946513
eigenvalues EBANDS = -7142135.94381847
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7141176.03418198 eV
energy without entropy = -7141176.06364712 energy(sigma->0) = -7141176.04400370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.4326378E+07 (-0.2792225E+07)
number of electron 87.4481454 magnetization 1.1472190
augmentation part 0.8542773 magnetization 47.5994815
Broyden mixing:
rms(total) = 0.33604E+03 rms(broyden)= 0.33604E+03
rms(prec ) = 0.33608E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0223
0.1660 0.1660 0.1047 0.0637 0.0637 0.0518 0.0434 0.0434 0.0212 0.0212
0.0195 0.0172 0.0172 0.0155 0.0155 0.0144 0.0144 0.0108 0.0108 0.0103
0.0103 0.0099 0.0048 0.0048 0.0022 0.0022 0.0019 0.0015 0.0015 0.0009
0.0009 0.0006 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8547.19820646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.66236343
PAW double counting = 7786.34045017 -7765.00583576
entropy T*S EENTRO = -0.04049397
eigenvalues EBANDS = -2815731.61380845
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2814798.21981027 eV
energy without entropy = -2814798.17931630 energy(sigma->0) = -2814798.20631228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.1810523E+07 (-0.9503342E+06)
number of electron 88.0663995 magnetization 1.1457981
augmentation part 1.6014528 magnetization 28.8967663
Broyden mixing:
rms(total) = 0.31103E+03 rms(broyden)= 0.31103E+03
rms(prec ) = 0.31105E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0228
0.1779 0.1779 0.1053 0.0584 0.0584 0.0473 0.0410 0.0410 0.0257 0.0257
0.0254 0.0177 0.0177 0.0172 0.0172 0.0174 0.0174 0.0144 0.0144 0.0115
0.0088 0.0088 0.0082 0.0051 0.0051 0.0021 0.0021 0.0017 0.0017 0.0014
0.0012 0.0012 0.0006 0.0006 0.0006 0.0004 0.0004 0.0002 0.0002 0.0002
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8550.07024078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.56246023
PAW double counting = 7783.13591569 -7761.77422522
entropy T*S EENTRO = -0.01851536
eigenvalues EBANDS = -1005205.20932121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1004274.73820589 eV
energy without entropy = -1004274.71969053 energy(sigma->0) = -1004274.73203410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1937921E+05 (-0.9884912E+06)
number of electron 88.2342179 magnetization 1.0048660
augmentation part 2.0948460 magnetization 19.5482181
Broyden mixing:
rms(total) = 0.25009E+03 rms(broyden)= 0.25009E+03
rms(prec ) = 0.25011E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0240
0.1822 0.1822 0.0985 0.0560 0.0560 0.0481 0.0472 0.0472 0.0414 0.0414
0.0270 0.0270 0.0209 0.0202 0.0202 0.0175 0.0175 0.0146 0.0146 0.0145
0.0145 0.0082 0.0084 0.0084 0.0049 0.0049 0.0021 0.0018 0.0018 0.0013
0.0013 0.0011 0.0009 0.0009 0.0005 0.0005 0.0005 0.0003 0.0003 0.0002
0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8549.49295961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.71180607
PAW double counting = 7797.46702133 -7776.09270098
entropy T*S EENTRO = -0.01649207
eigenvalues EBANDS = -985826.73870430
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984895.52630880 eV
energy without entropy = -984895.50981672 energy(sigma->0) = -984895.52081144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.7769425E+06 (-0.2014474E+06)
number of electron 88.1202984 magnetization 1.1640182
augmentation part 3.3610738 magnetization 2.9166597
Broyden mixing:
rms(total) = 0.10488E+03 rms(broyden)= 0.10488E+03
rms(prec ) = 0.10488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0263
0.1585 0.1585 0.1589 0.0571 0.0571 0.0486 0.0486 0.0408 0.0408 0.0335
0.0335 0.0247 0.0247 0.0250 0.0250 0.0174 0.0137 0.0137 0.0122 0.0098
0.0098 0.0057 0.0057 0.0054 0.0054 0.0058 0.0046 0.0044 0.0009 0.0009
0.0008 0.0005 0.0005 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8551.99242319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.49583272
PAW double counting = 7716.17695492 -7694.69297146
entropy T*S EENTRO = -0.03286847
eigenvalues EBANDS = -208881.58086674
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207952.99062146 eV
energy without entropy = -207952.95775299 energy(sigma->0) = -207952.97966530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.6196408E+05 (-0.1469216E+06)
number of electron 88.1157544 magnetization 1.2978650
augmentation part 3.1642803 magnetization 7.5114361
Broyden mixing:
rms(total) = 0.11525E+03 rms(broyden)= 0.11525E+03
rms(prec ) = 0.11526E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0354
0.3464 0.2474 0.1390 0.1390 0.0632 0.0537 0.0537 0.0562 0.0337 0.0337
0.0332 0.0332 0.0275 0.0275 0.0251 0.0251 0.0171 0.0124 0.0124 0.0098
0.0098 0.0075 0.0075 0.0057 0.0057 0.0049 0.0049 0.0049 0.0049 0.0010
0.0010 0.0008 0.0004 0.0004 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8476.75200554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.47927064
PAW double counting = 7586.57913298 -7564.87949571
entropy T*S EENTRO = 0.05574612
eigenvalues EBANDS = -147003.02790839
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145988.90953915 eV
energy without entropy = -145988.96528526 energy(sigma->0) = -145988.92812118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1420255E+06 (-0.4288032E+04)
number of electron 87.5373680 magnetization 1.3298859
augmentation part 3.3703103 magnetization 5.2880008
Broyden mixing:
rms(total) = 0.12873E+03 rms(broyden)= 0.12873E+03
rms(prec ) = 0.12874E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0393
0.3071 0.3071 0.1610 0.1458 0.1458 0.0788 0.0626 0.0626 0.0357 0.0357
0.0310 0.0310 0.0303 0.0272 0.0272 0.0233 0.0233 0.0168 0.0150 0.0150
0.0114 0.0099 0.0099 0.0056 0.0056 0.0051 0.0051 0.0044 0.0044 0.0036
0.0012 0.0012 0.0007 0.0005 0.0005 0.0002 0.0001 0.0001 0.0001 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8481.11893495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.27108569
PAW double counting = 7738.56855332 -7717.19775032
entropy T*S EENTRO = 0.03465782
eigenvalues EBANDS = -4968.57361061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3963.38027828 eV
energy without entropy = -3963.41493610 energy(sigma->0) = -3963.39183088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4756438E+05 (-0.6525061E+04)
number of electron 87.3539767 magnetization 1.3367346
augmentation part 1.9676211 magnetization 35.6162465
Broyden mixing:
rms(total) = 0.15313E+03 rms(broyden)= 0.15313E+03
rms(prec ) = 0.15317E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0408
0.3236 0.3236 0.1618 0.1552 0.1552 0.0813 0.0653 0.0653 0.0361 0.0361
0.0354 0.0354 0.0313 0.0313 0.0272 0.0272 0.0259 0.0259 0.0162 0.0125
0.0125 0.0095 0.0094 0.0094 0.0070 0.0070 0.0057 0.0057 0.0041 0.0041
0.0017 0.0017 0.0011 0.0010 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8479.97161251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.42399606
PAW double counting = 7734.04362781 -7712.67714975
entropy T*S EENTRO = -0.00685267
eigenvalues EBANDS = -52533.20645787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51527.75872816 eV
energy without entropy = -51527.75187549 energy(sigma->0) = -51527.75644394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4906396E+05 (-0.1001356E+06)
number of electron 87.2442409 magnetization 1.2643468
augmentation part 1.1958259 magnetization 43.2353966
Broyden mixing:
rms(total) = 0.18502E+03 rms(broyden)= 0.18502E+03
rms(prec ) = 0.18505E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0401
0.3112 0.3112 0.1600 0.1527 0.1527 0.0868 0.0631 0.0631 0.0569 0.0367
0.0369 0.0369 0.0301 0.0301 0.0313 0.0313 0.0256 0.0256 0.0166 0.0121
0.0119 0.0119 0.0086 0.0086 0.0088 0.0088 0.0087 0.0057 0.0057 0.0046
0.0035 0.0035 0.0011 0.0011 0.0008 0.0004 0.0004 0.0002 0.0001 0.0001
0.0000 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8483.53356323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.47500938
PAW double counting = 7749.77761179 -7728.42490648
entropy T*S EENTRO = -0.04154144
eigenvalues EBANDS = -101593.60398988
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100591.71565908 eV
energy without entropy = -100591.67411764 energy(sigma->0) = -100591.70181194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8375656E+05 (-0.1627959E+05)
number of electron 88.6901378 magnetization 1.1242683
augmentation part 1.8751213 magnetization 28.0421565
Broyden mixing:
rms(total) = 0.14217E+03 rms(broyden)= 0.14217E+03
rms(prec ) = 0.14220E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0381
0.2575 0.2575 0.2198 0.0977 0.0977 0.0795 0.0619 0.0619 0.0436 0.0436
0.0313 0.0313 0.0290 0.0290 0.0216 0.0234 0.0173 0.0173 0.0157 0.0157
0.0096 0.0092 0.0092 0.0081 0.0081 0.0061 0.0061 0.0039 0.0031 0.0031
0.0024 0.0023 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8481.65007880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.61304331
PAW double counting = 7732.72380371 -7711.35461944
entropy T*S EENTRO = 0.00030007
eigenvalues EBANDS = -17836.12156394
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16835.15339433 eV
energy without entropy = -16835.15369439 energy(sigma->0) = -16835.15349435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1062869E+05 (-0.2822708E+05)
number of electron 89.1142455 magnetization 1.0823738
augmentation part 2.6044074 magnetization 14.2306998
Broyden mixing:
rms(total) = 0.10049E+03 rms(broyden)= 0.10049E+03
rms(prec ) = 0.10051E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0445
0.2736 0.2736 0.2239 0.2239 0.1152 0.1152 0.0722 0.0722 0.0770 0.0361
0.0361 0.0331 0.0331 0.0241 0.0241 0.0218 0.0218 0.0197 0.0184 0.0167
0.0167 0.0114 0.0076 0.0077 0.0077 0.0082 0.0082 0.0055 0.0055 0.0027
0.0026 0.0026 0.0026 0.0005 0.0004 0.0004 0.0002 0.0001 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8472.46114259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.75378271
PAW double counting = 7703.34328934 -7681.97942411
entropy T*S EENTRO = 0.01317425
eigenvalues EBANDS = -28471.14805972
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27463.84265936 eV
energy without entropy = -27463.85583361 energy(sigma->0) = -27463.84705078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.6930171E+04 (-0.1336240E+05)
number of electron 88.7849758 magnetization 1.2350143
augmentation part 2.2199062 magnetization 23.1279258
Broyden mixing:
rms(total) = 0.10763E+03 rms(broyden)= 0.10763E+03
rms(prec ) = 0.10765E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0532
0.3364 0.3364 0.2699 0.2346 0.2346 0.1096 0.1096 0.0742 0.0742 0.0761
0.0370 0.0370 0.0294 0.0294 0.0273 0.0273 0.0232 0.0232 0.0187 0.0210
0.0155 0.0155 0.0124 0.0088 0.0088 0.0084 0.0084 0.0055 0.0055 0.0046
0.0028 0.0027 0.0027 0.0024 0.0005 0.0004 0.0004 0.0002 0.0001 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8485.48343307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.06792716
PAW double counting = 8083.03860900 -8062.18286331
entropy T*S EENTRO = -0.01234584
eigenvalues EBANDS = -21523.73549439
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20533.67187968 eV
energy without entropy = -20533.65953385 energy(sigma->0) = -20533.66776440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1002652E+06 (-0.1422741E+05)
number of electron 87.9753178 magnetization 1.1495271
augmentation part 2.1914688 magnetization 24.4230155
Broyden mixing:
rms(total) = 0.13821E+03 rms(broyden)= 0.13821E+03
rms(prec ) = 0.13823E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0548
0.3563 0.3563 0.2899 0.2265 0.2265 0.0954 0.0954 0.1100 0.1100 0.0730
0.0467 0.0336 0.0336 0.0254 0.0254 0.0279 0.0279 0.0193 0.0193 0.0209
0.0209 0.0169 0.0165 0.0167 0.0097 0.0097 0.0083 0.0083 0.0061 0.0061
0.0050 0.0037 0.0028 0.0025 0.0025 0.0005 0.0002 0.0002 0.0002 0.0002
0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8505.96869834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.38403844
PAW double counting = 8192.97509557 -8172.53320599
entropy T*S EENTRO = 0.05368561
eigenvalues EBANDS = -121766.43477915
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120798.88814311 eV
energy without entropy = -120798.94182872 energy(sigma->0) = -120798.90603831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1014515E+07 (-0.5126666E+06)
number of electron 86.9423068 magnetization 1.2009118
augmentation part 1.4662322 magnetization 41.4387605
Broyden mixing:
rms(total) = 0.28090E+03 rms(broyden)= 0.28090E+03
rms(prec ) = 0.28093E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0551
0.3592 0.3592 0.3046 0.2160 0.2160 0.1064 0.1064 0.0765 0.0765 0.0776
0.0656 0.0656 0.0412 0.0412 0.0320 0.0320 0.0278 0.0278 0.0214 0.0208
0.0208 0.0195 0.0195 0.0171 0.0123 0.0123 0.0106 0.0083 0.0083 0.0049
0.0049 0.0023 0.0023 0.0027 0.0027 0.0024 0.0005 0.0004 0.0004 0.0002
0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8503.52571458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.40249878
PAW double counting = 8086.21081933 -8065.56962051
entropy T*S EENTRO = -0.00552618
eigenvalues EBANDS = -1136282.54430556
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1135313.39612795 eV
energy without entropy = -1135313.39060177 energy(sigma->0) = -1135313.39428589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.3684212E+06 (-0.5603447E+06)
number of electron 87.7057260 magnetization 1.5771730
augmentation part 0.8575080 magnetization 52.0433058
Broyden mixing:
rms(total) = 0.44966E+03 rms(broyden)= 0.44966E+03
rms(prec ) = 0.44968E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0539
0.3165 0.3165 0.2838 0.1940 0.1258 0.1258 0.1093 0.1093 0.0960 0.0606
0.0606 0.0339 0.0339 0.0403 0.0403 0.0279 0.0279 0.0229 0.0229 0.0210
0.0137 0.0137 0.0125 0.0108 0.0108 0.0038 0.0038 0.0036 0.0036 0.0020
0.0021 0.0021 0.0016 0.0007 0.0007 0.0007 0.0005 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8508.07707024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.94023385
PAW double counting = 8104.11347358 -8083.47928705
entropy T*S EENTRO = 0.02909998
eigenvalues EBANDS = -767856.40000560
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -766892.23783472 eV
energy without entropy = -766892.26693470 energy(sigma->0) = -766892.24753471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1230653E+07 (-0.4821958E+06)
number of electron 87.1866122 magnetization 1.5747920
augmentation part 0.5922439 magnetization 52.9658328
Broyden mixing:
rms(total) = 0.49766E+03 rms(broyden)= 0.49766E+03
rms(prec ) = 0.49767E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0550
0.3228 0.3228 0.2835 0.1991 0.1450 0.1450 0.1274 0.1274 0.0973 0.0449
0.0449 0.0439 0.0439 0.0344 0.0344 0.0281 0.0281 0.0260 0.0260 0.0164
0.0164 0.0147 0.0147 0.0137 0.0137 0.0097 0.0097 0.0039 0.0025 0.0025
0.0022 0.0022 0.0019 0.0015 0.0007 0.0006 0.0006 0.0006 0.0000 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8500.68394206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.95366208
PAW double counting = 7758.88425505 -7737.56925771
entropy T*S EENTRO = -0.05958347
eigenvalues EBANDS = -1998520.36694607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1997545.20609142 eV
energy without entropy = -1997545.14650795 energy(sigma->0) = -1997545.18623026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3851615E+07 (-0.3973139E+07)
number of electron 87.1461975 magnetization 1.6219334
augmentation part 1.5807750 magnetization 21.0557841
Broyden mixing:
rms(total) = 0.50139E+03 rms(broyden)= 0.50139E+03
rms(prec ) = 0.50140E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0564
0.2943 0.2943 0.2874 0.2276 0.2276 0.1434 0.1434 0.1192 0.1192 0.0512
0.0479 0.0479 0.0342 0.0342 0.0335 0.0335 0.0341 0.0341 0.0326 0.0204
0.0141 0.0141 0.0132 0.0118 0.0109 0.0109 0.0078 0.0078 0.0038 0.0029
0.0029 0.0020 0.0020 0.0020 0.0007 0.0011 0.0006 0.0006 0.0007 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8500.68439989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.83730407
PAW double counting = 7785.90075286 -7764.63271532
entropy T*S EENTRO = -0.05947497
eigenvalues EBANDS = -5850134.96712652
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5849159.96993900 eV
energy without entropy = -5849159.91046403 energy(sigma->0) = -5849159.95011401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4163453E+07 (-0.6409688E+06)
number of electron 87.1107119 magnetization 1.6175606
augmentation part 0.7057708 magnetization 36.7839261
Broyden mixing:
rms(total) = 0.68581E+03 rms(broyden)= 0.68581E+03
rms(prec ) = 0.68582E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0581
0.3132 0.3132 0.2829 0.2448 0.2448 0.1469 0.1469 0.1087 0.1087 0.0897
0.0501 0.0501 0.0309 0.0309 0.0340 0.0340 0.0328 0.0328 0.0337 0.0337
0.0206 0.0178 0.0178 0.0127 0.0127 0.0117 0.0117 0.0047 0.0047 0.0041
0.0026 0.0026 0.0023 0.0017 0.0018 0.0018 0.0007 0.0005 0.0005 0.0004
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8489.60987574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.47070231
PAW double counting = 7782.83811690 -7761.65680047
entropy T*S EENTRO = -0.01454365
eigenvalues EBANDS = -1686694.25056733
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1685706.58724723 eV
energy without entropy = -1685706.57270357 energy(sigma->0) = -1685706.58239934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3330779E+07 (-0.1471510E+07)
number of electron 88.2169963 magnetization 2.0121448
augmentation part 1.2117075 magnetization 20.1745056
Broyden mixing:
rms(total) = 0.43096E+03 rms(broyden)= 0.43096E+03
rms(prec ) = 0.43097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0587
0.3220 0.3220 0.2776 0.2465 0.2465 0.1267 0.1267 0.1190 0.1190 0.0905
0.0802 0.0802 0.0338 0.0338 0.0358 0.0358 0.0309 0.0309 0.0276 0.0276
0.0244 0.0244 0.0179 0.0179 0.0142 0.0194 0.0183 0.0089 0.0036 0.0037
0.0037 0.0024 0.0024 0.0021 0.0021 0.0017 0.0005 0.0006 0.0006 0.0005
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8488.57534784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.11390295
PAW double counting = 7784.27389440 -7763.09212245
entropy T*S EENTRO = -0.01432439
eigenvalues EBANDS = -5017474.20505674
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5016485.86333330 eV
energy without entropy = -5016485.84900891 energy(sigma->0) = -5016485.85855850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7197263E+07 (-0.1042155E+08)
number of electron 88.2169963 magnetization 2.0121448
augmentation part 1.2117075 magnetization 20.1745056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5655.20747896
-Hartree energ DENC = -8441.07069835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.31021889
PAW double counting = 7543.58940070 -7521.86330634
entropy T*S EENTRO = -0.07488351
eigenvalues EBANDS = -12214791.34746988
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12213748.82101773 eV
energy without entropy =-12213748.74613422 energy(sigma->0) =-12213748.79605656
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -75.4224 2 -42.5141 3 -42.4886 4 -44.0514 5 -43.3525
6 -43.3260 7 -40.5798 8 -41.5573 9 -41.7792 10 -42.4807
11 -43.1381 12 -43.1879 13 -41.7724 14 -42.4555 15 -42.8095
16 -43.7020 17 -43.4973 18 -43.8019 19 -41.3759 20 -41.3686
21 -42.7851 22 -42.7247 23 -44.4140 24 -61.5574 25 -61.8531
26 -55.7614 27 -62.6195 28 -60.6475 29 -62.1209 30 -59.4838
31 -94.3859 32 -93.9590 33 -85.0601 34 -81.8892 35 -83.9168
36 -83.1743
E-fermi : -13.1943 XC(G=0): -0.7356 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4798 1.00000
2 -28.3165 1.00000
3 -27.3720 1.00000
4 -25.6205 1.00000
5 -22.0543 1.00000
6 -20.5024 1.00000
7 -20.0929 1.00000
8 -19.3280 1.00000
9 -19.0736 1.00000
10 -18.7598 1.00000
11 -18.0620 1.00000
12 -16.5903 1.00000
13 -15.1455 1.00000
14 -14.9698 1.00000
15 -13.6896 1.00129
16 -13.4782 1.03103
17 -13.2794 0.82633
18 -13.1698 0.39701
19 -13.1644 0.37515
20 -13.0266 0.00068
21 -12.7546 -0.00400
22 -12.5351 -0.00002
23 -12.4772 -0.00000
24 -12.4125 -0.00000
25 -12.2601 -0.00000
26 -12.1098 -0.00000
27 -11.8740 -0.00000
28 -11.4265 -0.00000
29 -11.2258 -0.00000
30 -11.1245 -0.00000
31 -11.1178 -0.00000
32 -10.6882 -0.00000
33 -10.5230 -0.00000
34 -10.2157 -0.00000
35 -10.1199 -0.00000
36 -9.9187 -0.00000
37 -9.6279 -0.00000
38 -9.5885 -0.00000
39 -9.4717 -0.00000
40 -9.1730 -0.00000
41 -8.7839 -0.00000
42 -8.0918 -0.00000
43 -7.9243 -0.00000
44 -7.4980 0.00000
45 -0.0188 0.00000
46 0.1889 0.00000
47 0.2373 0.00000
48 0.3169 0.00000
49 0.7674 0.00000
50 0.8086 0.00000
51 0.8651 0.00000
52 0.9053 0.00000
53 0.9556 0.00000
54 0.9864 0.00000
55 1.0640 0.00000
56 1.2219 0.00000
57 1.2523 0.00000
58 1.4055 0.00000
59 1.4798 0.00000
60 1.5397 0.00000
61 1.5473 0.00000
62 1.6134 0.00000
63 1.6575 0.00000
64 1.6582 0.00000
65 1.7123 0.00000
66 1.7378 0.00000
67 1.8022 0.00000
68 1.8430 0.00000
69 1.8488 0.00000
70 1.9157 0.00000
71 1.9719 0.00000
72 2.0677 0.00000
73 2.1480 0.00000
74 2.1541 0.00000
75 2.3132 0.00000
76 2.3527 0.00000
77 2.4459 0.00000
78 2.5555 0.00000
79 2.6095 0.00000
80 2.7577 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 1.00000
2 ********** 1.00000
3 ********** 1.00000
4 ********** 1.00000
5 ********** 1.00000
6 ********** 1.00000
7 ********** 1.00000
8 ********** 1.00000
9 ********** 1.00000
10 ********** 1.00000
11 ********** 1.00000
12 ********** 1.00000
13 ********** 1.00000
14 ********** 1.00000
15 ********** 1.00000
16 ********** 1.00000
17 ********** 1.00000
18 ********** 1.00000
19 ********** 1.00000
20 ********** 1.00000
21 ********** 1.00000
22 ********** 1.00000
23 ********** 1.00000
24 ********** 1.00000
25 ********** 1.00000
26 ********** 1.00000
27 -5900.0794 1.00000
28 -5796.0001 1.00000
29 -5563.5786 1.00000
30 -4819.3258 1.00000
31 -4438.7816 1.00000
32 -3550.5418 1.00000
33 -3333.0364 1.00000
34 -2921.1506 1.00000
35 -2819.5475 1.00000
36 -2358.3386 1.00000
37 -1827.6189 1.00000
38 -1784.2302 1.00000
39 -1741.2648 1.00000
40 -1717.9806 1.00000
41 -1477.5876 1.00000
42 -1122.7814 1.00000
43 -932.5320 1.00000
44 -900.1694 1.00000
45 -752.7113 1.00000
46 -729.2241 1.00000
47 -660.7988 1.00000
48 -635.6463 1.00000
49 -305.7613 1.00000
50 -284.1936 1.00000
51 -234.4116 1.00000
52 -212.9054 1.00000
53 -179.5007 1.00000
54 -162.6481 1.00000
55 -158.0091 1.00000
56 -130.9625 1.00000
57 -127.6812 1.00000
58 -50.6748 1.00000
59 -44.7383 1.00000
60 -37.4152 1.00000
61 -28.0358 1.00000
62 -26.4470 1.00000
63 -23.2625 1.00000
64 -21.3406 1.00000
65 -19.9044 1.00000
66 -18.1455 1.00000
67 -17.1799 1.00000
68 -15.9975 1.00000
69 -14.2036 1.00000
70 -13.1638 0.37252
71 -11.2767 -0.00000
72 -8.3371 -0.00000
73 -5.5207 0.00000
74 -4.4258 0.00000
75 -1.7395 0.00000
76 -0.9174 0.00000
77 3.5655 0.00000
78 14.3781 0.00000
79 446.9351 0.00000
80 1634.4199 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
14.414 17.318 -0.005 -0.004 -0.004 -0.009 -0.007 -0.009
17.318 20.810 -0.006 -0.004 -0.005 -0.011 -0.008 -0.012
-0.005 -0.006 -7.667 0.033 0.023 -10.698 0.052 0.037
-0.004 -0.004 0.033 -7.714 -0.004 0.052 -10.775 -0.006
-0.004 -0.005 0.023 -0.004 -7.618 0.037 -0.006 -10.620
-0.009 -0.011 -10.698 0.052 0.037 -14.288 0.083 0.059
-0.007 -0.008 0.052 -10.775 -0.006 0.083 -14.412 -0.008
-0.009 -0.012 0.037 -0.006 -10.620 0.059 -0.008 -14.165
pseudopotential strength for first ion, spin component: 2
13.871 16.654 -0.007 0.002 0.003 -0.015 0.002 -0.005
16.654 19.997 -0.009 0.002 0.003 -0.018 0.002 -0.005
-0.007 -0.009 -7.348 -0.044 -0.032 -10.204 -0.071 -0.052
0.002 0.002 -0.044 -7.260 -0.008 -0.071 -10.064 -0.012
0.003 0.003 -0.032 -0.008 -7.417 -0.052 -0.012 -10.317
-0.015 -0.018 -10.204 -0.071 -0.052 -13.529 -0.114 -0.082
0.002 0.002 -0.071 -10.064 -0.012 -0.114 -13.306 -0.017
-0.005 -0.005 -0.052 -0.012 -10.317 -0.082 -0.017 -13.709
total augmentation occupancy for first ion, spin component: 1
******* ******* -2.090 -4.036 1.321 4.709 4.002 -1.096
******* 723.206 1.880 3.421 -0.604 -4.008 -3.388 0.740
-2.090 1.880 6.862 -6.542 5.648 -4.674 3.973 -3.576
-4.036 3.421 -6.542 10.153 -6.268 4.586 -5.690 3.775
1.321 -0.604 5.648 -6.268 6.385 -3.985 3.670 -3.917
4.709 -4.008 -4.674 4.586 -3.985 3.425 -2.698 2.507
4.002 -3.388 3.973 -5.690 3.670 -2.698 3.528 -2.246
-1.096 0.740 -3.576 3.775 -3.917 2.507 -2.246 2.539
total augmentation occupancy for first ion, spin component: 2
******* 863.345 2.299 4.239 -0.405 -4.765 -4.063 0.808
863.345 ******* -1.956 -3.504 0.281 4.028 3.411 -0.638
2.299 -1.956 -6.841 6.717 -5.648 4.669 -4.001 3.570
4.239 -3.504 6.717 -7.943 5.809 -4.625 5.342 -3.696
-0.405 0.281 -5.648 5.809 -6.113 3.983 -3.603 3.845
-4.765 4.028 4.669 -4.625 3.983 -3.424 2.705 -2.505
-4.063 3.411 -4.001 5.342 -3.603 2.705 -3.473 2.236
0.808 -0.638 3.570 -3.696 3.845 -2.505 2.236 -2.519
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 2965.19875 960.59903 1729.40690 -1102.41236 188.83938 234.00523
Hartree 1662.89370 941.34841 1187.27822 -412.03015 32.12259 68.03771
E(xc) -340.66486 -342.13411 -341.29019 -0.72120 0.29202 0.29237
Local -5003.72492 -2577.86588 -3443.41248 1377.54137 -181.45492 -276.56498
n-local 69567.06184 65671.50104111135.23507-15581.28656 9095.31128 41625.85575
augment 2.60976 0.53371 0.28944 -5.43478 4.79903 4.35079
Kinetic 2750.92000 3069.30108 2813.45108 93.23951 -63.35128 -92.74729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 71610.6427449 67729.6317571 113087.3065175 -15631.1041812 9076.5581115 41563.2295988
in kB 25496.2107539 24114.4179045 40263.5375140 -5565.2890582 3231.6123646 14798.1476055
external PRESSURE = 29958.0553908 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.325E+02 0.201E+02 0.307E+00 0.157E-01 -.103E+02 -.223E+01 -.604E+05 0.163E+06 0.871E+05 -.290E+02 -.710E+01 -.162E+01
-.179E+02 -.528E+01 -.373E+02 0.374E+02 0.121E+02 0.670E+02 0.335E+04 0.513E+04 -.114E+05 -.110E+02 -.339E+01 -.138E+02
-.329E+02 -.746E-01 0.260E+02 0.636E+02 0.919E+00 -.457E+02 0.102E+03 -.712E+03 -.344E+03 -.157E+02 -.940E+00 0.882E+01
0.594E+02 0.799E+01 0.197E+02 -.901E+02 -.148E+02 -.261E+02 -.780E+03 0.114E+04 0.280E+04 0.176E+02 0.332E+01 0.759E+01
0.160E+02 -.528E+02 0.214E+02 -.224E+02 0.811E+02 -.300E+02 0.235E+04 0.849E+04 -.406E+04 0.738E+01 -.140E+02 0.948E+01
0.204E+01 0.375E+01 0.611E+02 -.197E+01 -.721E+01 -.921E+02 0.525E+04 0.477E+03 -.535E+04 0.387E+01 0.101E+01 0.178E+02
0.410E+02 0.648E+00 -.408E+02 -.644E+02 -.644E+01 0.684E+02 0.313E+04 0.172E+04 -.237E+04 0.159E+02 0.197E+01 -.153E+02
0.181E+02 -.486E+02 -.132E+02 -.241E+02 0.825E+02 0.183E+02 -.122E+04 -.328E+04 -.444E+03 0.868E+01 -.189E+02 -.451E+01
0.509E+02 -.214E+01 0.199E+02 -.792E+02 -.191E+01 -.401E+02 -.849E+03 0.139E+04 -.654E+04 0.195E+02 0.880E+00 0.835E+01
-.188E+02 -.249E+01 0.559E+02 0.296E+02 0.724E+01 -.927E+02 0.201E+04 0.147E+04 -.563E+03 -.516E+01 -.334E+00 0.219E+02
-.160E+02 0.523E+02 0.197E+02 0.230E+02 -.857E+02 -.267E+02 0.859E+03 0.124E+04 -.332E+04 -.297E+01 0.194E+02 0.890E+01
0.287E+02 0.180E+02 0.299E+02 -.565E+02 -.266E+02 -.438E+02 0.480E+04 0.952E+03 -.258E+04 0.124E+02 0.787E+01 0.127E+02
-.245E+02 0.452E+02 -.145E+02 0.379E+02 -.814E+02 0.253E+02 0.276E+04 0.366E+04 -.396E+04 -.978E+01 0.207E+02 -.534E+01
-.339E+02 0.131E+02 0.372E+02 0.516E+02 -.197E+02 -.660E+02 0.443E+04 0.170E+04 -.646E+03 -.138E+02 0.691E+01 0.150E+02
-.419E+02 -.105E+02 -.239E+02 0.708E+02 0.210E+02 0.383E+02 -.418E+04 -.793E+03 0.465E+04 -.186E+02 -.191E+01 -.807E+01
0.190E+02 -.457E+02 0.715E+01 -.445E+02 0.772E+02 -.160E+02 -.881E+04 -.585E+04 0.180E+05 0.119E+02 -.200E+02 0.461E+01
-.133E+02 -.333E+02 -.358E+02 0.184E+02 0.549E+02 0.662E+02 0.169E+04 0.729E+03 0.158E+03 0.430E-02 -.162E+02 -.151E+02
-.271E+02 -.324E+02 0.187E+02 0.470E+02 0.517E+02 -.417E+02 -.278E+04 -.810E+03 0.195E+04 -.659E+01 -.156E+02 0.121E+02
-.943E+01 -.420E+02 -.115E+01 0.785E+01 0.818E+02 -.873E+01 0.162E+04 0.359E+04 -.310E+04 -.311E+01 -.238E+02 0.309E+01
-.964E+01 -.161E+02 -.418E+02 0.105E+02 0.222E+02 0.848E+02 0.163E+04 0.873E+03 -.682E+04 -.289E+01 -.620E+01 -.252E+02
-.426E+02 -.178E+02 -.642E+01 0.839E+02 0.250E+02 0.471E+01 -.148E+04 -.154E+04 0.442E+03 -.244E+02 -.786E+01 -.779E+00
0.105E+01 0.905E+01 -.527E+02 -.748E+01 -.155E+02 0.924E+02 0.138E+02 0.547E+03 -.166E+04 0.500E+01 0.641E+01 -.231E+02
0.155E+02 0.512E+02 -.584E+01 -.314E+02 -.873E+02 0.211E+01 -.189E+04 -.232E+04 0.420E+04 0.105E+02 0.223E+02 -.325E+00
0.269E+01 0.360E+02 -.800E+02 -.277E+02 -.750E+02 0.100E+03 -.290E+05 -.362E+05 0.605E+05 0.214E+02 0.354E+02 -.227E+02
0.114E+03 -.592E+02 0.157E+03 -.156E+03 0.695E+02 -.202E+03 0.187E+05 -.830E+04 -.442E+05 0.404E+02 -.851E+01 0.466E+02
0.169E+03 -.796E+02 -.542E+02 -.227E+03 0.915E+02 0.722E+02 0.149E+05 -.314E+05 -.356E+04 0.616E+02 -.183E+02 -.184E+02
-.978E+01 0.891E+02 0.166E+03 0.666E+00 -.125E+03 -.220E+03 -.471E+02 -.629E+05 -.624E+05 0.639E+01 0.337E+02 0.558E+02
-.159E+03 0.851E+02 -.131E+02 0.211E+03 -.120E+03 0.191E+01 -.699E+05 0.244E+04 0.681E+05 -.515E+02 0.355E+02 0.519E+01
-.337E+02 -.117E+03 -.216E+02 0.848E+01 0.175E+03 0.176E+02 -.219E+05 0.175E+05 0.389E+05 0.188E+02 -.583E+02 0.429E+01
-.688E+02 -.899E+02 -.653E+02 0.103E+03 0.124E+03 0.843E+02 -.721E+04 0.205E+04 0.428E+05 -.319E+02 -.342E+02 -.221E+02
-.169E+02 -.531E+02 -.719E+02 0.215E+02 0.335E+02 0.731E+02 0.366E+05 -.121E+05 -.321E+04 -.398E+01 0.953E+01 -.602E+01
-.325E+02 -.339E+02 -.536E+02 0.298E+01 0.346E+02 0.477E+02 0.218E+05 -.422E+04 -.168E+05 0.226E+02 -.182E+01 0.269E+01
0.247E+02 0.122E+03 0.848E+02 -.509E+02 -.166E+03 -.150E+03 0.782E+05 0.130E+06 -.101E+05 0.371E+02 0.323E+02 0.671E+02
0.642E+02 0.835E+02 -.166E+03 -.117E+03 -.139E+03 0.223E+03 -.778E+05 -.443E+06 0.737E+05 0.477E+02 0.440E+02 -.535E+02
-.161E+03 -.134E+03 0.118E+03 0.184E+03 0.158E+03 -.171E+03 -.355E+04 0.907E+04 0.671E+05 -.236E+02 -.919E+01 0.549E+02
0.186E+01 0.163E+03 -.145E+03 -.127E+02 -.222E+03 0.188E+03 0.175E+05 0.409E+05 0.162E+06 0.576E+01 0.567E+02 -.283E+02
-----------------------------------------------------------------------------------------------
-.110E+03 -.752E+02 -.101E+03 0.320E-13 0.284E-13 0.284E-13 -.701E+05 -.215E+06 0.439E+06 0.121E+03 0.712E+02 0.103E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.38439 6.60419 8.88015 -58475.332123 169205.010683 74913.949697
14.83303 6.78684 9.81459 5302.242768 11094.728256 -23596.015123
15.20133 6.62793 8.23938 2063.454896 5252.737649 -12543.374143
2.98896 7.76510 5.49719 1153.693885 7102.009210 -9389.491994
4.09729 9.17344 5.53190 4296.194578 14465.996111 -16247.987405
4.39327 7.83128 4.39425 7203.683070 6439.654622 -17552.498065
2.17582 8.25381 9.85948 5071.037866 7684.991367 -14550.805804
2.97541 9.58289 8.97763 727.051523 2700.143063 -12632.315706
2.09812 8.30448 8.07775 1088.915225 7353.561778 -18736.661463
8.36653 6.47690 4.41819 3960.217528 7441.299107 -12766.512220
8.34364 5.12407 5.58594 2809.849480 7188.870858 -15509.223332
6.88889 6.15743 5.37770 6728.694898 6915.978236 -14771.714084
10.63193 4.14481 8.61069 4711.640998 9608.022228 -16141.183262
10.64778 5.23839 7.16744 6381.017961 7662.062752 -12848.757464
11.10606 5.84826 8.79994 -2221.774434 5180.855767 -7530.016333
4.91450 10.36245 7.56962 -6877.970911 130.923090 5842.080621
6.05951 10.01073 8.87449 3643.737935 6699.006264 -12015.141931
6.56641 9.84737 7.17557 -819.014654 5158.265371 -10249.353715
8.79139 9.30593 8.37936 3565.880834 9567.755419 -15295.567853
8.97277 8.34882 9.88168 3570.751805 6837.642235 -18989.446711
10.23075 8.28167 8.62578 485.166467 4421.105285 -11748.950739
6.46081 6.69422 9.61858 1959.087476 6511.727899 -13830.224921
6.15846 5.67564 8.21540 52.006189 3629.475301 -7989.283173
6.49820 6.68224 8.51673 -27087.590997 -30197.454587 48309.087467
4.04442 8.07649 5.40979 20627.898801 -2333.530093 -56428.986030
2.74494 8.50246 8.95040 16832.369409 -25444.322844 -15750.800354
7.99075 6.15247 5.39923 1896.925304 -56970.400963 -74626.411527
10.41603 5.16488 8.24389 -67957.550334 8409.956519 55904.354040
5.73150 9.68908 7.87422 -19910.471551 23417.358680 26690.084068
9.14645 8.35507 8.79536 -5262.587347 8018.702200 30625.620290
8.29348 6.88988 8.02032 38542.813532 -6188.891944 -15401.840872
5.21505 7.88230 7.89741 23697.337923 1744.555452 -29015.402725
4.85843 7.38378 6.35019 80198.571168 136169.844471 -22272.091136
3.92000 7.70061 8.92325 -75809.781948-436790.822451 61467.651262
8.48389 7.06683 6.37953 -1600.229770 15047.603917 54880.771349
9.05494 5.49217 8.56562 19452.062553 46865.579091 149796.459293
-----------------------------------------------------------------------------------
total drift: -70081.587277-214734.578371 438797.240793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -12213748.8210177291 eV
energy without entropy=-12213748.7461342197 energy(sigma->0) =-12213748.79605656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.894 0.632 0.017 1.543
2 0.103 -0.008 0.000 0.095
3 0.098 -0.007 0.000 0.091
4 0.105 -0.009 0.000 0.096
5 0.096 0.006 0.000 0.102
6 0.099 -0.010 0.000 0.090
7 0.076 -0.008 0.000 0.068
8 0.079 -0.007 0.001 0.073
9 0.077 -0.008 0.000 0.068
10 0.078 -0.010 0.000 0.068
11 0.095 -0.009 0.000 0.086
12 0.114 -0.008 0.000 0.106
13 0.067 -0.010 0.000 0.056
14 0.101 -0.009 0.000 0.092
15 0.081 -0.010 0.000 0.072
16 0.080 0.107 0.000 0.187
17 0.078 -0.010 0.000 0.068
18 0.073 -0.010 0.000 0.064
19 0.069 -0.010 0.000 0.059
20 0.083 -0.009 0.000 0.074
21 0.076 -0.009 0.000 0.067
22 0.089 -0.009 0.000 0.080
23 0.094 -0.009 0.000 0.086
24 0.606 0.584 0.026 1.216
25 0.600 0.906 0.046 1.552
26 0.535 1.078 0.049 1.662
27 0.592 0.819 0.043 1.453
28 0.559 0.751 0.044 1.354
29 0.601 0.530 0.026 1.157
30 0.505 0.463 0.019 0.987
31 0.572 0.663 0.289 1.524
32 0.517 0.591 0.277 1.385
33 1.258 1.770 0.040 3.068
34 1.326 1.201 0.044 2.571
35 1.161 1.540 0.032 2.733
36 1.223 1.535 0.035 2.792
--------------------------------------------------
tot 12.86 13.00 0.99 26.84
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.084 -0.596 -0.016 -0.528
2 -0.060 0.009 -0.000 -0.051
3 -0.056 0.009 -0.000 -0.048
4 -0.019 0.011 -0.000 -0.009
5 -0.022 -0.005 -0.000 -0.027
6 -0.020 0.011 -0.000 -0.009
7 -0.041 0.009 -0.000 -0.032
8 -0.048 0.007 -0.001 -0.041
9 -0.041 0.009 -0.000 -0.032
10 -0.037 0.011 -0.000 -0.026
11 -0.013 0.011 -0.000 -0.002
12 -0.035 0.010 -0.000 -0.025
13 -0.037 0.011 -0.000 -0.025
14 -0.053 0.010 -0.000 -0.043
15 -0.026 0.011 -0.000 -0.015
16 -0.038 -0.106 -0.000 -0.144
17 -0.030 0.011 -0.000 -0.019
18 -0.037 0.011 -0.000 -0.026
19 -0.033 0.011 -0.000 -0.022
20 -0.045 0.010 -0.000 -0.036
21 -0.039 0.010 -0.000 -0.029
22 -0.043 0.010 -0.000 -0.033
23 -0.039 0.010 -0.000 -0.029
24 0.097 -0.411 -0.024 -0.338
25 0.083 -0.164 -0.029 -0.110
26 0.061 -1.019 -0.044 -1.002
27 0.112 -0.201 -0.028 -0.117
28 0.117 -0.483 -0.034 -0.400
29 0.113 -0.415 -0.025 -0.327
30 0.190 -0.429 -0.018 -0.257
31 -0.111 -0.319 -0.192 -0.622
32 -0.107 -0.317 -0.191 -0.615
33 0.003 -0.218 -0.034 -0.248
34 -0.096 -0.918 -0.042 -1.056
35 0.077 -0.301 -0.025 -0.248
36 0.014 -0.756 -0.030 -0.773
--------------------------------------------------
tot -0.17 -6.46 -0.74 -7.37
total amount of memory used by VASP MPI-rank0 541233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4077. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 341.914
User time (sec): 320.294
System time (sec): 21.621
Elapsed time (sec): 344.213
Maximum memory used (kb): 1619716.
Average memory used (kb): N/A
Minor page faults: 373100
Major page faults: 0
Voluntary context switches: 19344