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 2024.08.17 13:18:30
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 0.789 0.403 0.590- 2 1.04 3 1.04
2 0.807 0.429 0.650- 1 1.04
3 0.829 0.412 0.547- 1 1.04
4 0.144 0.519 0.364- 25 1.10
5 0.197 0.616 0.371- 25 1.10
6 0.215 0.530 0.293- 25 1.10
7 0.103 0.555 0.657- 26 1.10
8 0.144 0.643 0.600- 26 1.10
9 0.099 0.560 0.538- 26 1.10
10 0.414 0.437 0.294- 27 1.10
11 0.411 0.346 0.371- 27 1.10
12 0.339 0.415 0.356- 27 1.10
13 0.520 0.274 0.573- 28 1.10
14 0.526 0.350 0.482- 28 1.10
15 0.545 0.387 0.592- 28 1.11
16 0.241 0.694 0.505- 29 1.10
17 0.297 0.670 0.593- 29 1.10
18 0.323 0.660 0.480- 29 1.10
19 0.435 0.621 0.559- 30 1.10
20 0.443 0.558 0.659- 30 1.10
21 0.506 0.553 0.576- 30 1.10
22 0.317 0.450 0.641- 24 1.11
23 0.301 0.381 0.548- 24 1.11
24 0.319 0.449 0.568- 22 1.11 23 1.11 32 1.86 31 1.87
25 0.197 0.543 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.132 0.572 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.394 0.415 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.512 0.343 0.552- 14 1.10 13 1.10 15 1.11 36 1.43
29 0.281 0.649 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.452 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.408 0.460 0.534- 35 1.66 36 1.66 30 1.87 24 1.87
32 0.255 0.529 0.526- 33 1.66 34 1.67 24 1.86 29 1.88
33 0.237 0.496 0.423- 25 1.42 32 1.66
34 0.190 0.517 0.594- 26 1.42 32 1.67
35 0.418 0.475 0.425- 27 1.43 31 1.66
36 0.443 0.364 0.567- 28 1.43 31 1.66
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)
0.788876440 0.403037340 0.590351920
0.807168920 0.428993150 0.649543560
0.828888630 0.412001790 0.546879490
0.144304460 0.519497980 0.364417740
0.197243520 0.615641890 0.371439660
0.215453860 0.529538070 0.293103450
0.103032130 0.554864750 0.657015870
0.144425080 0.643250300 0.599522480
0.099288490 0.560158460 0.538193090
0.413610190 0.436750320 0.294045430
0.411220940 0.345974140 0.371398330
0.338873870 0.415376420 0.356485820
0.520129200 0.273805540 0.573136890
0.525897590 0.349693230 0.481590800
0.545490530 0.386819570 0.592035530
0.240688720 0.694472640 0.504931210
0.296864010 0.670277260 0.592991250
0.323387650 0.659540920 0.480204830
0.434653300 0.620914050 0.558926510
0.443174100 0.558088630 0.659149770
0.506176600 0.552877160 0.575643540
0.317013840 0.449853250 0.641452180
0.301494260 0.381450180 0.548187760
0.318648000 0.448698050 0.567826040
0.196531880 0.542821600 0.360700700
0.131659990 0.571663360 0.596699160
0.394038330 0.414861710 0.359034120
0.512020270 0.343442590 0.552367550
0.281068550 0.649273280 0.525917340
0.451861110 0.557063310 0.586682440
0.408443030 0.460032510 0.534354370
0.254783390 0.529135570 0.526426380
0.237211780 0.496281550 0.423026050
0.189540480 0.516695800 0.594283550
0.418043580 0.475031680 0.425383250
0.443049310 0.364448840 0.566561580
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)
0.78887644 0.40303734 0.59035192
0.80716892 0.42899315 0.64954356
0.82888863 0.41200179 0.54687949
0.14430446 0.51949798 0.36441774
0.19724352 0.61564189 0.37143966
0.21545386 0.52953807 0.29310345
0.10303213 0.55486475 0.65701587
0.14442508 0.64325030 0.59952248
0.09928849 0.56015846 0.53819309
0.41361019 0.43675032 0.29404543
0.41122094 0.34597414 0.37139833
0.33887387 0.41537642 0.35648582
0.52012920 0.27380554 0.57313689
0.52589759 0.34969323 0.48159080
0.54549053 0.38681957 0.59203553
0.24068872 0.69447264 0.50493121
0.29686401 0.67027726 0.59299125
0.32338765 0.65954092 0.48020483
0.43465330 0.62091405 0.55892651
0.44317410 0.55808863 0.65914977
0.50617660 0.55287716 0.57564354
0.31701384 0.44985325 0.64145218
0.30149426 0.38145018 0.54818776
0.31864800 0.44869805 0.56782604
0.19653188 0.54282160 0.36070070
0.13165999 0.57166336 0.59669916
0.39403833 0.41486171 0.35903412
0.51202027 0.34344259 0.55236755
0.28106855 0.64927328 0.52591734
0.45186111 0.55706331 0.58668244
0.40844303 0.46003251 0.53435437
0.25478339 0.52913557 0.52642638
0.23721178 0.49628155 0.42302605
0.18954048 0.51669580 0.59428355
0.41804358 0.47503168 0.42538325
0.44304931 0.36444884 0.56656158
position of ions in cartesian coordinates (Angst):
15.77752880 6.04556010 8.85527880
16.14337840 6.43489725 9.74315340
16.57777260 6.18002685 8.20319235
2.88608920 7.79246970 5.46626610
3.94487040 9.23462835 5.57159490
4.30907720 7.94307105 4.39655175
2.06064260 8.32297125 9.85523805
2.88850160 9.64875450 8.99283720
1.98576980 8.40237690 8.07289635
8.27220380 6.55125480 4.41068145
8.22441880 5.18961210 5.57097495
6.77747740 6.23064630 5.34728730
10.40258400 4.10708310 8.59705335
10.51795180 5.24539845 7.22386200
10.90981060 5.80229355 8.88053295
4.81377440 10.41708960 7.57396815
5.93728020 10.05415890 8.89486875
6.46775300 9.89311380 7.20307245
8.69306600 9.31371075 8.38389765
8.86348200 8.37132945 9.88724655
10.12353200 8.29315740 8.63465310
6.34027680 6.74779875 9.62178270
6.02988520 5.72175270 8.22281640
6.37296000 6.73047075 8.51739060
3.93063760 8.14232400 5.41051050
2.63319980 8.57495040 8.95048740
7.88076660 6.22292565 5.38551180
10.24040540 5.15163885 8.28551325
5.62137100 9.73909920 7.88876010
9.03722220 8.35594965 8.80023660
8.16886060 6.90048765 8.01531555
5.09566780 7.93703355 7.89639570
4.74423560 7.44422325 6.34539075
3.79080960 7.75043700 8.91425325
8.36087160 7.12547520 6.38074875
8.86098620 5.46673260 8.49842370
--------------------------------------------------------------------------------------------------------
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 541229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. 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 2541
Maximum index for augmentation-charges 2252 (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 : 400
total energy-change (2. order) : 0.6220044E+03 (-0.2139387E+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 = 5570.52062060
-Hartree energ DENC = -8135.74043071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03188180
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00287068
eigenvalues EBANDS = -609.96341654
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.00438707 eV
energy without entropy = 622.00725775 energy(sigma->0) = 622.00534396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5397944E+03 (-0.4858822E+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 = 5570.52062060
-Hartree energ DENC = -8135.74043071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03188180
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01927498
eigenvalues EBANDS = -1149.77992132
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.21002796 eV
energy without entropy = 82.19075297 energy(sigma->0) = 82.20360296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2295842E+03 (-0.2279446E+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 = 5570.52062060
-Hartree energ DENC = -8135.74043071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03188180
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00511436
eigenvalues EBANDS = -1379.33975902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.37419909 eV
energy without entropy = -147.36908473 energy(sigma->0) = -147.37249430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2188886E+02 (-0.2172717E+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 = 5570.52062060
-Hartree energ DENC = -8135.74043071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03188180
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01380764
eigenvalues EBANDS = -1401.24754474
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26306281 eV
energy without entropy = -169.27687045 energy(sigma->0) = -169.26766535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4706762E+00 (-0.4694370E+00)
number of electron 87.0000052 magnetization 30.9695110
augmentation part 4.2628963 magnetization 30.1114900
Broyden mixing:
rms(total) = 0.41825E+01 rms(broyden)= 0.41799E+01
rms(prec ) = 0.43552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8135.74043071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.03188180
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01430682
eigenvalues EBANDS = -1401.71872015
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73373904 eV
energy without entropy = -169.74804586 energy(sigma->0) = -169.73850798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.9856413E+02 (-0.2407995E+02)
number of electron 87.0000047 magnetization 26.4581295
augmentation part 3.8633460 magnetization 25.1544344
Broyden mixing:
rms(total) = 0.20297E+01 rms(broyden)= 0.20287E+01
rms(prec ) = 0.21140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8338.29881942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.67594233
PAW double counting = 4237.27450562 -4216.79900966
entropy T*S EENTRO = 0.01669326
eigenvalues EBANDS = -1194.98778710
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.16961256 eV
energy without entropy = -71.18630582 energy(sigma->0) = -71.17517698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5028128E+02 (-0.4044440E+01)
number of electron 87.0000044 magnetization 22.4611403
augmentation part 3.5861909 magnetization 21.2257011
Broyden mixing:
rms(total) = 0.12841E+01 rms(broyden)= 0.12838E+01
rms(prec ) = 0.13224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
1.0476 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8443.41664710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.71270374
PAW double counting = 5746.95089036 -5727.21841046
entropy T*S EENTRO = 0.01656664
eigenvalues EBANDS = -1103.44485992
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45089433 eV
energy without entropy = -121.46746097 energy(sigma->0) = -121.45641655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1495481E+02 (-0.6372025E+00)
number of electron 87.0000044 magnetization 16.9157796
augmentation part 3.5703592 magnetization 15.7560755
Broyden mixing:
rms(total) = 0.82348E+00 rms(broyden)= 0.82341E+00
rms(prec ) = 0.84727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
1.7094 1.1192 0.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8482.95517452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.82564780
PAW double counting = 6655.08090305 -6635.22342282
entropy T*S EENTRO = 0.01889898
eigenvalues EBANDS = -1070.10142352
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.40570862 eV
energy without entropy = -136.42460760 energy(sigma->0) = -136.41200828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2877990E+02 (-0.1239083E+01)
number of electron 87.0000044 magnetization 13.7528623
augmentation part 3.5856487 magnetization 12.6523146
Broyden mixing:
rms(total) = 0.40786E+00 rms(broyden)= 0.40770E+00
rms(prec ) = 0.41796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.2080 1.3140 0.7642 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8519.46378317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.47362008
PAW double counting = 7475.00642958 -7454.97839870
entropy T*S EENTRO = 0.02696304
eigenvalues EBANDS = -1042.19930000
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.18560675 eV
energy without entropy = -165.21256979 energy(sigma->0) = -165.19459443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1167464E+02 (-0.5647263E+00)
number of electron 87.0000044 magnetization 10.3754831
augmentation part 3.5579721 magnetization 9.2965200
Broyden mixing:
rms(total) = 0.31012E+00 rms(broyden)= 0.31000E+00
rms(prec ) = 0.31881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
1.9008 1.9008 0.8338 0.8338 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8534.03995194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.81572914
PAW double counting = 7632.54834450 -7612.47332246
entropy T*S EENTRO = 0.03279326
eigenvalues EBANDS = -1031.69270071
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.86024580 eV
energy without entropy = -176.89303906 energy(sigma->0) = -176.87117689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6850730E+01 (-0.3345788E+00)
number of electron 87.0000044 magnetization 6.4443928
augmentation part 3.5338733 magnetization 5.4108561
Broyden mixing:
rms(total) = 0.21127E+00 rms(broyden)= 0.21119E+00
rms(prec ) = 0.21680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
2.5833 2.5833 1.1470 0.8826 0.7021 0.6040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8535.95610540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.56743790
PAW double counting = 7539.00432162 -7518.85661298
entropy T*S EENTRO = 0.03050081
eigenvalues EBANDS = -1031.44938001
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.71097566 eV
energy without entropy = -183.74147646 energy(sigma->0) = -183.72114259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4558021E+01 (-0.2363342E+00)
number of electron 87.0000043 magnetization 5.0430110
augmentation part 3.5265046 magnetization 4.0706274
Broyden mixing:
rms(total) = 0.13911E+00 rms(broyden)= 0.13895E+00
rms(prec ) = 0.14415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
3.0393 2.4857 1.2282 0.8002 0.8002 0.6346 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8537.34459619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.77873739
PAW double counting = 7453.19265231 -7432.95529583
entropy T*S EENTRO = 0.02798696
eigenvalues EBANDS = -1030.91734359
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.26899655 eV
energy without entropy = -188.29698351 energy(sigma->0) = -188.27832553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1083564E+01 (-0.2416671E-01)
number of electron 87.0000043 magnetization 3.3591378
augmentation part 3.5250363 magnetization 2.3847449
Broyden mixing:
rms(total) = 0.90464E-01 rms(broyden)= 0.90439E-01
rms(prec ) = 0.94181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
4.2709 2.2938 1.3443 0.8532 0.8532 0.8505 0.6204 0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8538.64224857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.84070244
PAW double counting = 7428.96518155 -7408.72816436
entropy T*S EENTRO = 0.03444105
eigenvalues EBANDS = -1029.77133550
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.35256099 eV
energy without entropy = -189.38700204 energy(sigma->0) = -189.36404134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1074440E+01 (-0.2367491E-01)
number of electron 87.0000044 magnetization 2.8031245
augmentation part 3.5293840 magnetization 1.8576418
Broyden mixing:
rms(total) = 0.72229E-01 rms(broyden)= 0.72085E-01
rms(prec ) = 0.77042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
4.5783 2.1223 1.7191 0.9422 0.9422 0.7330 0.7330 0.6178 0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8538.32773580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.72955144
PAW double counting = 7386.38518939 -7366.14213486
entropy T*S EENTRO = 0.03305943
eigenvalues EBANDS = -1030.05379334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.42700132 eV
energy without entropy = -190.46006075 energy(sigma->0) = -190.43802113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3092537E+00 (-0.4663878E-02)
number of electron 87.0000043 magnetization 1.9546928
augmentation part 3.5286877 magnetization 1.0291054
Broyden mixing:
rms(total) = 0.44129E-01 rms(broyden)= 0.44062E-01
rms(prec ) = 0.46532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
5.3498 1.9916 1.9916 1.1118 0.9390 0.9390 0.7269 0.7269 0.6217 0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8538.94548177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.45279799
PAW double counting = 7385.26959781 -7365.04018155
entropy T*S EENTRO = 0.03510821
eigenvalues EBANDS = -1029.45695814
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.73625505 eV
energy without entropy = -190.77136326 energy(sigma->0) = -190.74795778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5979217E+00 (-0.4085934E-02)
number of electron 87.0000043 magnetization 1.4434101
augmentation part 3.5261615 magnetization 0.5301911
Broyden mixing:
rms(total) = 0.29549E-01 rms(broyden)= 0.29521E-01
rms(prec ) = 0.31484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
5.8488 2.3309 2.3309 1.3125 1.0742 0.7113 0.7113 0.9111 0.7631 0.6276
0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8538.49903348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80261538
PAW double counting = 7366.61384711 -7346.38957692
entropy T*S EENTRO = 0.03515556
eigenvalues EBANDS = -1029.84604680
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.33417674 eV
energy without entropy = -191.36933230 energy(sigma->0) = -191.34589526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3860209E+00 (-0.1671116E-02)
number of electron 87.0000043 magnetization 1.2161576
augmentation part 3.5236497 magnetization 0.3146192
Broyden mixing:
rms(total) = 0.16303E-01 rms(broyden)= 0.16247E-01
rms(prec ) = 0.17695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
6.2917 2.5293 2.5293 1.3881 0.9654 0.9654 0.6940 0.6940 0.9303 0.7541
0.6305 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8538.42854965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43206184
PAW double counting = 7375.63386908 -7355.41518624
entropy T*S EENTRO = 0.03517879
eigenvalues EBANDS = -1029.92643389
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.72019767 eV
energy without entropy = -191.75537646 energy(sigma->0) = -191.73192393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1964976E+00 (-0.3983617E-03)
number of electron 87.0000043 magnetization 1.0631302
augmentation part 3.5249792 magnetization 0.1697656
Broyden mixing:
rms(total) = 0.93583E-02 rms(broyden)= 0.93435E-02
rms(prec ) = 0.10257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
6.6612 2.9639 2.3647 1.3474 1.3474 1.3277 0.6935 0.6935 0.8559 0.8559
0.7055 0.6472 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8537.86893189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.20903728
PAW double counting = 7376.82200552 -7356.60022863
entropy T*S EENTRO = 0.03537636
eigenvalues EBANDS = -1030.46281628
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.91669524 eV
energy without entropy = -191.95207160 energy(sigma->0) = -191.92848736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1451894E+00 (-0.3130927E-03)
number of electron 87.0000043 magnetization 1.0203584
augmentation part 3.5264825 magnetization 0.1311042
Broyden mixing:
rms(total) = 0.62429E-02 rms(broyden)= 0.62285E-02
rms(prec ) = 0.69606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
6.8579 3.4701 2.0929 2.0929 1.4396 0.9508 0.9508 0.6890 0.6890 0.8351
0.8351 0.6538 0.6538 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8537.21204255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03614186
PAW double counting = 7380.37844205 -7360.15181776
entropy T*S EENTRO = 0.03539745
eigenvalues EBANDS = -1031.09686808
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06188462 eV
energy without entropy = -192.09728207 energy(sigma->0) = -192.07368377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6131708E-01 (-0.7985630E-04)
number of electron 87.0000043 magnetization 1.0061896
augmentation part 3.5256936 magnetization 0.1171840
Broyden mixing:
rms(total) = 0.31265E-02 rms(broyden)= 0.31234E-02
rms(prec ) = 0.37303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
6.9581 3.7030 2.2112 2.2112 1.4591 1.0325 1.0325 0.6926 0.6926 0.9117
0.9117 0.7367 0.6830 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8537.12555205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97972982
PAW double counting = 7385.27385445 -7365.04726485
entropy T*S EENTRO = 0.03537019
eigenvalues EBANDS = -1031.18820167
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12320170 eV
energy without entropy = -192.15857189 energy(sigma->0) = -192.13499176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1242427E-01 (-0.3700769E-04)
number of electron 87.0000043 magnetization 1.0009381
augmentation part 3.5248623 magnetization 0.1115487
Broyden mixing:
rms(total) = 0.16961E-02 rms(broyden)= 0.16908E-02
rms(prec ) = 0.21698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
7.0109 3.8314 2.3226 2.3226 1.3680 1.0295 1.0295 0.6940 0.6940 0.9586
0.9586 0.8063 0.8063 0.6691 0.6231 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8537.06395046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96897102
PAW double counting = 7386.21087551 -7365.98491035
entropy T*S EENTRO = 0.03536727
eigenvalues EBANDS = -1031.25084137
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13562597 eV
energy without entropy = -192.17099324 energy(sigma->0) = -192.14741506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2761019E-02 (-0.6618449E-05)
number of electron 86.9999992 magnetization 0.9988437
augmentation part 3.5249556 magnetization 0.1090347
Broyden mixing:
rms(total) = 0.11177E-02 rms(broyden)= 0.11165E-02
rms(prec ) = 0.15280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
7.0308 3.9477 2.3816 2.3816 1.4611 1.4611 0.9995 0.9995 0.6936 0.6936
0.9944 0.8716 0.8716 0.7257 0.6605 0.6206 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.96284513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96266546
PAW double counting = 7385.54200097 -7365.31575747
entropy T*S EENTRO = 0.03538063
eigenvalues EBANDS = -1031.34869386
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13838699 eV
energy without entropy = -192.17376762 energy(sigma->0) = -192.15018053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1318371E-02 (-0.6670014E-04)
number of electron 87.0000043 magnetization 0.9982962
augmentation part 3.5251096 magnetization 0.1079747
Broyden mixing:
rms(total) = 0.53389E-03 rms(broyden)= 0.53277E-03
rms(prec ) = 0.87975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
7.0484 4.0941 2.4768 2.4768 1.6149 1.6149 1.0225 1.0225 1.0500 0.6941
0.6941 0.8487 0.8487 0.8140 0.7144 0.6649 0.6210 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.87163211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95909450
PAW double counting = 7384.91092463 -7364.68485907
entropy T*S EENTRO = 0.03539107
eigenvalues EBANDS = -1031.43748679
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13970536 eV
energy without entropy = -192.17509643 energy(sigma->0) = -192.15150238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2487655E-03 ( 0.7558232E-04)
number of electron 87.0000043 magnetization 0.9988337
augmentation part 3.5251460 magnetization 0.1082210
Broyden mixing:
rms(total) = 0.39157E-03 rms(broyden)= 0.39092E-03
rms(prec ) = 0.65402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
7.0543 4.1998 2.5462 2.5462 1.7675 1.7675 1.0244 1.0244 1.0790 1.0790
0.6939 0.6939 0.8912 0.8912 0.7549 0.6616 0.6571 0.6170 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.82461655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95756298
PAW double counting = 7384.54752514 -7364.32159547
entropy T*S EENTRO = 0.03539361
eigenvalues EBANDS = -1031.48308624
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13995412 eV
energy without entropy = -192.17534774 energy(sigma->0) = -192.15175199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3751688E-03 ( 0.7572154E-04)
number of electron 87.0000043 magnetization 0.9996744
augmentation part 3.5251603 magnetization 0.1087662
Broyden mixing:
rms(total) = 0.26425E-03 rms(broyden)= 0.26316E-03
rms(prec ) = 0.41750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
7.0526 4.3434 2.7683 2.3933 2.3933 1.6241 1.2409 1.2409 1.0232 1.0232
0.6939 0.6939 0.8851 0.8851 0.8434 0.7401 0.6802 0.6369 0.6168 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77828837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95591976
PAW double counting = 7384.22166852 -7363.99589641
entropy T*S EENTRO = 0.03539507
eigenvalues EBANDS = -1031.52799027
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14032929 eV
energy without entropy = -192.17572436 energy(sigma->0) = -192.15212765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.3284411E-03 ( 0.7668313E-04)
number of electron 87.0000043 magnetization 0.9999176
augmentation part 3.5251524 magnetization 0.1089151
Broyden mixing:
rms(total) = 0.18553E-03 rms(broyden)= 0.18493E-03
rms(prec ) = 0.27438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
7.0538 4.5262 3.1961 2.4569 2.4569 1.5546 1.5546 1.0244 1.0244 0.6939
0.6939 1.0555 1.0555 0.9989 0.8489 0.8489 0.7273 0.6673 0.6151 0.6244
0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.76058726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95531477
PAW double counting = 7384.24662783 -7364.02094398
entropy T*S EENTRO = 0.03539523
eigenvalues EBANDS = -1031.54532672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14065773 eV
energy without entropy = -192.17605296 energy(sigma->0) = -192.15245614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2331318E-03 ( 0.7712606E-04)
number of electron 87.0000043 magnetization 0.9999432
augmentation part 3.5251450 magnetization 0.1090029
Broyden mixing:
rms(total) = 0.10681E-03 rms(broyden)= 0.10655E-03
rms(prec ) = 0.16100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
7.0556 4.9068 3.6331 2.5076 2.5076 1.7851 1.7851 1.0205 1.0205 1.2023
1.2023 0.6939 0.6939 0.9440 0.8742 0.8742 0.7996 0.7123 0.6627 0.6214
0.6214 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.75257163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95462486
PAW double counting = 7384.34690503 -7364.12121505
entropy T*S EENTRO = 0.03539545
eigenvalues EBANDS = -1031.55289194
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14089087 eV
energy without entropy = -192.17628632 energy(sigma->0) = -192.15268935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.8946037E-04 ( 0.7732639E-04)
number of electron 87.0000043 magnetization 1.0000039
augmentation part 3.5251433 magnetization 0.1091263
Broyden mixing:
rms(total) = 0.85099E-04 rms(broyden)= 0.84978E-04
rms(prec ) = 0.11762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
7.0513 5.4700 3.9252 2.5491 2.5491 1.8255 1.8255 1.2426 1.2426 1.0224
1.0224 0.6939 0.6939 0.9973 0.9973 0.8607 0.8607 0.7669 0.6928 0.6482
0.6243 0.6243 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.75113242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95420036
PAW double counting = 7384.40674334 -7364.18102654
entropy T*S EENTRO = 0.03539629
eigenvalues EBANDS = -1031.55402376
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14098033 eV
energy without entropy = -192.17637661 energy(sigma->0) = -192.15277909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1395193E-04 ( 0.7745647E-04)
number of electron 87.0000043 magnetization 1.0000223
augmentation part 3.5251438 magnetization 0.1091650
Broyden mixing:
rms(total) = 0.45406E-04 rms(broyden)= 0.45261E-04
rms(prec ) = 0.73545E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
7.0218 6.4338 4.1065 2.5451 2.5451 1.9994 1.6291 1.6291 1.4150 1.0203
1.0203 0.6939 0.6939 1.0874 1.0874 0.8555 0.8555 0.8634 0.7366 0.6730
0.6539 0.6206 0.6206 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.75476839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95416601
PAW double counting = 7384.42093529 -7364.19521559
entropy T*S EENTRO = 0.03539690
eigenvalues EBANDS = -1031.55037091
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14099428 eV
energy without entropy = -192.17639118 energy(sigma->0) = -192.15279324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.9379709E-05 ( 0.7748738E-04)
number of electron 87.0000043 magnetization 0.9999973
augmentation part 3.5251461 magnetization 0.1091598
Broyden mixing:
rms(total) = 0.40747E-04 rms(broyden)= 0.40577E-04
rms(prec ) = 0.56723E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
6.9628 6.9628 4.1671 2.5337 2.5337 2.2149 1.6530 1.6530 1.2697 1.0192
1.0192 1.1161 1.1161 0.6939 0.6939 0.9197 0.8749 0.8749 0.7875 0.7019
0.6871 0.6281 0.6281 0.6133 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.76106288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95418651
PAW double counting = 7384.42223652 -7364.19651870
entropy T*S EENTRO = 0.03539729
eigenvalues EBANDS = -1031.54410481
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14100366 eV
energy without entropy = -192.17640095 energy(sigma->0) = -192.15280276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.5101253E-05 ( 0.7752136E-04)
number of electron 87.0000043 magnetization 0.9999696
augmentation part 3.5251468 magnetization 0.1091371
Broyden mixing:
rms(total) = 0.29693E-04 rms(broyden)= 0.29683E-04
rms(prec ) = 0.42680E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7151
7.0139 7.0139 4.2028 2.5324 2.5324 2.4544 1.6552 1.6552 1.3321 1.3321
1.0231 1.0231 1.1630 0.6939 0.6939 0.9704 0.9704 0.8490 0.8490 0.7747
0.7143 0.6515 0.6515 0.6138 0.6138 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.76455030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95422143
PAW double counting = 7384.41958237 -7364.19386758
entropy T*S EENTRO = 0.03539729
eigenvalues EBANDS = -1031.54065437
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14100876 eV
energy without entropy = -192.17640604 energy(sigma->0) = -192.15280785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1023893E-04 ( 0.7752661E-04)
number of electron 87.0000043 magnetization 0.9999670
augmentation part 3.5251463 magnetization 0.1091401
Broyden mixing:
rms(total) = 0.21716E-04 rms(broyden)= 0.21644E-04
rms(prec ) = 0.28502E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
7.1225 7.1225 4.2807 3.1601 2.5072 2.5072 1.8092 1.8092 1.3952 1.3952
1.0211 1.0211 1.1526 1.1526 0.6939 0.6939 0.8689 0.8689 0.8964 0.8964
0.7220 0.7220 0.6506 0.6215 0.6215 0.6210 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77107698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95432777
PAW double counting = 7384.41712701 -7364.19141673
entropy T*S EENTRO = 0.03539716
eigenvalues EBANDS = -1031.53423964
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14101900 eV
energy without entropy = -192.17641616 energy(sigma->0) = -192.15281805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.4717540E-05 ( 0.7754534E-04)
number of electron 87.0000043 magnetization 0.9999650
augmentation part 3.5251465 magnetization 0.1091394
Broyden mixing:
rms(total) = 0.23052E-04 rms(broyden)= 0.23047E-04
rms(prec ) = 0.26505E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
7.3075 7.0961 4.3303 3.2971 2.5784 2.5784 1.8733 1.8733 1.3300 1.3300
1.1432 1.1432 1.0269 1.0269 0.6939 0.6939 0.9171 0.9171 0.8580 0.8580
0.7771 0.7771 0.6642 0.6642 0.6262 0.6262 0.6055 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77499359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95437701
PAW double counting = 7384.40160897 -7364.17590100
entropy T*S EENTRO = 0.03539729
eigenvalues EBANDS = -1031.53037481
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14102371 eV
energy without entropy = -192.17642101 energy(sigma->0) = -192.15282281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.8873990E-06 ( 0.7754179E-04)
number of electron 87.0000043 magnetization 0.9999642
augmentation part 3.5251454 magnetization 0.1091371
Broyden mixing:
rms(total) = 0.13043E-04 rms(broyden)= 0.13010E-04
rms(prec ) = 0.15932E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
7.3653 7.0835 4.3577 3.4056 2.5873 2.5873 1.8686 1.8686 1.3726 1.3726
1.1234 1.1234 1.0267 1.0267 0.6939 0.6939 0.9185 0.9185 0.8594 0.8594
0.7706 0.7706 0.6344 0.6344 0.6452 0.6194 0.6020 0.5815 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77598571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95438392
PAW double counting = 7384.39758328 -7364.17187269
entropy T*S EENTRO = 0.03539747
eigenvalues EBANDS = -1031.52939328
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14102460 eV
energy without entropy = -192.17642207 energy(sigma->0) = -192.15282376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5571028E-06 ( 0.7753772E-04)
number of electron 87.0000043 magnetization 0.9999647
augmentation part 3.5251466 magnetization 0.1091392
Broyden mixing:
rms(total) = 0.96847E-05 rms(broyden)= 0.96668E-05
rms(prec ) = 0.12287E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
7.4385 7.0683 4.4182 3.5377 2.5889 2.5889 1.8478 1.8478 1.4213 1.4213
1.1005 1.1005 1.0212 1.0212 0.6939 0.6939 0.9149 0.9149 0.8540 0.8540
0.8103 0.8103 0.6706 0.6706 0.6557 0.6557 0.6257 0.6257 0.5922 0.5922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77659215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95438450
PAW double counting = 7384.39599632 -7364.17028220
entropy T*S EENTRO = 0.03539756
eigenvalues EBANDS = -1031.52879160
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14102516 eV
energy without entropy = -192.17642272 energy(sigma->0) = -192.15282435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.5363095E-06 ( 0.7754974E-04)
number of electron 87.0000043 magnetization 0.9999699
augmentation part 3.5251472 magnetization 0.1091457
Broyden mixing:
rms(total) = 0.86826E-05 rms(broyden)= 0.86709E-05
rms(prec ) = 0.10572E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
7.5170 7.0608 4.4659 3.6366 2.5801 2.5801 2.0304 1.5924 1.4896 1.4896
1.1146 1.1146 1.0079 1.0079 0.9970 0.9970 0.6939 0.6939 0.9107 0.9107
0.8059 0.8059 0.7216 0.7216 0.6406 0.6406 0.6217 0.6217 0.5928 0.5577
0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77741491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95439396
PAW double counting = 7384.39838684 -7364.17267074
entropy T*S EENTRO = 0.03539754
eigenvalues EBANDS = -1031.52798080
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14102570 eV
energy without entropy = -192.17642324 energy(sigma->0) = -192.15282488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1473261E-03 (-0.6938559E-04)
number of electron 87.0000043 magnetization 0.9999700
augmentation part 3.5251450 magnetization 0.1091435
Broyden mixing:
rms(total) = 0.41118E-03 rms(broyden)= 0.41099E-03
rms(prec ) = 0.41375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
7.5233 7.0602 4.4665 3.6416 2.5807 2.5807 2.0475 1.5777 1.4895 1.4895
1.1205 1.1205 1.0071 1.0071 0.9921 0.9921 0.6939 0.6939 0.9129 0.9129
0.0027 0.8100 0.8100 0.7193 0.7193 0.6381 0.6381 0.6204 0.6204 0.5911
0.5549 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77804609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95440480
PAW double counting = 7384.39946114 -7364.17374530
entropy T*S EENTRO = 0.03539751
eigenvalues EBANDS = -1031.52750750
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14117302 eV
energy without entropy = -192.17657053 energy(sigma->0) = -192.15297219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1214754E-05 ( 0.5942263E-04)
number of electron 87.0000043 magnetization 0.9999700
augmentation part 3.5251490 magnetization 0.1091476
Broyden mixing:
rms(total) = 0.76274E-04 rms(broyden)= 0.75722E-04
rms(prec ) = 0.76307E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
7.5336 7.0589 4.4818 3.6719 2.5749 2.5749 2.0602 1.5653 1.4950 1.4950
1.1240 1.1240 1.0081 1.0081 1.0113 1.0113 0.6939 0.6939 0.9115 0.9115
0.8148 0.8148 0.7209 0.7209 0.6368 0.6368 0.6196 0.6196 0.5939 0.5403
0.5403 0.0241 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77805228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95440455
PAW double counting = 7384.39904132 -7364.17332563
entropy T*S EENTRO = 0.03539751
eigenvalues EBANDS = -1031.52749969
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14117181 eV
energy without entropy = -192.17656932 energy(sigma->0) = -192.15297098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5889365E-04 ( 0.1659866E-03)
number of electron 87.0000043 magnetization 0.9999696
augmentation part 3.5251477 magnetization 0.1091464
Broyden mixing:
rms(total) = 0.42246E-03 rms(broyden)= 0.42231E-03
rms(prec ) = 0.42351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
7.5390 7.0578 4.4927 3.6895 2.5691 2.5691 2.0451 1.5465 1.5465 1.4817
1.1706 1.1706 1.0161 1.0161 0.9374 0.9374 0.9078 0.9078 0.6939 0.6939
0.7987 0.7987 0.7134 0.7134 0.6529 0.6529 0.6160 0.6160 0.5872 0.5855
0.5855 0.0132 0.0132 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77810445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95440614
PAW double counting = 7384.39952722 -7364.17381176
entropy T*S EENTRO = 0.03539751
eigenvalues EBANDS = -1031.52750776
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14123070 eV
energy without entropy = -192.17662821 energy(sigma->0) = -192.15302987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3516425E-07 ( 0.2192785E-03)
number of electron 87.0000043 magnetization 0.9999685
augmentation part 3.5251521 magnetization 0.1091501
Broyden mixing:
rms(total) = 0.11898E-03 rms(broyden)= 0.11869E-03
rms(prec ) = 0.11899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
7.5389 7.0572 4.4983 3.6947 2.5668 2.5668 2.0229 1.5435 1.5435 1.4953
1.1712 1.1712 1.0159 1.0159 0.9387 0.9387 0.9088 0.9088 0.6939 0.6939
0.7991 0.7991 0.7156 0.7156 0.6593 0.6593 0.6161 0.6161 0.5894 0.5757
0.5757 0.0163 0.0163 0.0026 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77813319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95440621
PAW double counting = 7384.40106031 -7364.17534448
entropy T*S EENTRO = 0.03539752
eigenvalues EBANDS = -1031.52747945
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14123067 eV
energy without entropy = -192.17662819 energy(sigma->0) = -192.15302984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3348010E+04 (-0.3335989E+04)
number of electron 87.0358582 magnetization 0.9988683
augmentation part 2.8896289 magnetization -2.2496421
Broyden mixing:
rms(total) = 0.28766E+02 rms(broyden)= 0.28765E+02
rms(prec ) = 0.28776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
7.5412 7.0570 4.5002 3.6971 2.5665 2.5665 2.0439 1.5419 1.5419 1.4853
1.1687 1.1687 1.0145 1.0145 0.9253 0.9253 0.9383 0.9383 0.6939 0.6939
0.7973 0.7973 0.7219 0.7219 0.6575 0.6575 0.6164 0.6164 0.5875 0.5678
0.5678 0.0200 0.0200 0.0000 0.0051 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.77813179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95440579
PAW double counting = 7384.40236077 -7364.17664496
entropy T*S EENTRO = -0.03463220
eigenvalues EBANDS = -4379.46792402
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3540.15170399 eV
energy without entropy = -3540.11707180 energy(sigma->0) = -3540.14015993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1492436E+05 (-0.1858774E+05)
number of electron 87.5362800 magnetization 0.9981083
augmentation part 2.8720382 magnetization -2.4438286
Broyden mixing:
rms(total) = 0.29456E+02 rms(broyden)= 0.29456E+02
rms(prec ) = 0.29470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
7.5422 7.0569 4.5041 3.6990 2.5712 2.5712 2.0474 1.5450 1.5450 1.4789
1.1686 1.1686 1.0145 1.0145 0.9249 0.9249 0.9392 0.9392 0.6939 0.6939
0.7960 0.7960 0.7213 0.7213 0.6563 0.6563 0.6168 0.6168 0.5881 0.5725
0.5725 0.0226 0.0226 0.0057 0.0000 0.0003 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.45412294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.31931246
PAW double counting = 7387.04656260 -7366.81877933
entropy T*S EENTRO = -0.06980466
eigenvalues EBANDS = -19304.48609121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18464.51406068 eV
energy without entropy = -18464.44425603 energy(sigma->0) = -18464.49079246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8391445E+04 (-0.2680413E+05)
number of electron 88.6382333 magnetization 0.9972546
augmentation part 2.1649932 magnetization -8.5373469
Broyden mixing:
rms(total) = 0.34828E+02 rms(broyden)= 0.34827E+02
rms(prec ) = 0.34852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
7.5427 7.0569 4.5044 3.6997 2.5705 2.5705 2.0441 1.5443 1.5443 1.4836
1.1711 1.1711 1.0153 1.0153 0.9170 0.9170 0.9409 0.9409 0.6939 0.6939
0.7943 0.7943 0.7220 0.7220 0.6571 0.6571 0.6168 0.6168 0.5881 0.5724
0.5724 0.0230 0.0230 0.0058 0.0027 0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.43860042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55039460
PAW double counting = 7389.04229202 -7368.81399794
entropy T*S EENTRO = -0.05051412
eigenvalues EBANDS = -27696.19746103
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26855.95902448 eV
energy without entropy = -26855.90851037 energy(sigma->0) = -26855.94218645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.2631668E+05 (-0.3273224E+03)
number of electron 88.8432835 magnetization 1.0487648
augmentation part 2.7117169 magnetization -5.4079772
Broyden mixing:
rms(total) = 0.83531E+01 rms(broyden)= 0.83520E+01
rms(prec ) = 0.83920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
7.5434 7.0568 4.5053 3.7013 2.5700 2.5700 2.0400 1.5438 1.5438 1.4864
1.1717 1.1717 1.0154 1.0154 0.9175 0.9175 0.9405 0.9405 0.6939 0.6939
0.7950 0.7950 0.7222 0.7222 0.6576 0.6576 0.6169 0.6169 0.5886 0.5716
0.5716 0.0224 0.0224 0.0057 0.0027 0.0004 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8536.46497619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.21962081
PAW double counting = 7388.31402033 -7368.08608574
entropy T*S EENTRO = -0.03228471
eigenvalues EBANDS = -1380.18202134
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.28286442 eV
energy without entropy = -539.25057971 energy(sigma->0) = -539.27210285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8020006E+04 (-0.4037927E+03)
number of electron 91.2608625 magnetization 0.8549931
augmentation part 1.7394841 magnetization -26.8028506
Broyden mixing:
rms(total) = 0.12908E+02 rms(broyden)= 0.12907E+02
rms(prec ) = 0.13095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
7.5406 7.0545 4.5175 3.7180 2.5660 2.5660 2.0640 1.5536 1.5536 1.4381
1.1863 1.1863 1.0172 1.0172 0.9052 0.9052 0.9324 0.9324 0.6939 0.6939
0.8016 0.8016 0.7163 0.7163 0.6605 0.6605 0.6176 0.6176 0.5895 0.5748
0.5748 0.0161 0.0161 0.0127 0.0127 0.0023 0.0026 0.0004 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8529.85890825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.93975838
PAW double counting = 7459.78024104 -7439.52047257
entropy T*S EENTRO = -0.02315845
eigenvalues EBANDS = -9406.55525003
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8559.28892747 eV
energy without entropy = -8559.26576901 energy(sigma->0) = -8559.28120798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4182250E+06 (-0.2199699E+06)
number of electron 89.4155231 magnetization 0.8633826
augmentation part 1.1869500 magnetization -39.4591105
Broyden mixing:
rms(total) = 0.33299E+02 rms(broyden)= 0.33298E+02
rms(prec ) = 0.33480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
7.5496 7.0544 4.5232 3.7241 2.5671 2.5671 2.0818 1.5562 1.5562 1.4325
1.1867 1.1867 1.0158 1.0158 0.9200 0.9200 0.9350 0.9350 0.6939 0.6939
0.8023 0.8023 0.7103 0.7103 0.6571 0.6571 0.6180 0.6180 0.5911 0.5809
0.5809 0.0171 0.0171 0.0117 0.0117 0.0065 0.0026 0.0021 0.0004 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8534.34844080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86155222
PAW double counting = 7456.51263571 -7436.25685420
entropy T*S EENTRO = -0.03420961
eigenvalues EBANDS = -427628.96278564
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426784.27923992 eV
energy without entropy = -426784.24503031 energy(sigma->0) = -426784.26783671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4354535E+06 (-0.8580296E+06)
number of electron 89.2766238 magnetization 1.0372523
augmentation part 0.9448040 magnetization -42.9930730
Broyden mixing:
rms(total) = 0.56354E+02 rms(broyden)= 0.56354E+02
rms(prec ) = 0.56472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
7.5492 7.0542 4.5239 3.7232 2.5647 2.5647 2.0895 1.5602 1.5602 1.4243
1.1850 1.1850 1.0152 1.0152 0.9271 0.9271 0.9327 0.9327 0.6939 0.6939
0.8032 0.8032 0.7101 0.7101 0.6580 0.6580 0.6180 0.6180 0.5921 0.5771
0.5771 0.0144 0.0144 0.0146 0.0146 0.0062 0.0026 0.0021 0.0002 0.0000
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8534.32969359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.71799027
PAW double counting = 7451.47817217 -7431.22185481
entropy T*S EENTRO = -0.03849304
eigenvalues EBANDS = -863081.33789991
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -862237.78291651 eV
energy without entropy = -862237.74442346 energy(sigma->0) = -862237.77008549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6290577E+06 (-0.2333943E+06)
number of electron 87.9841513 magnetization 1.0369713
augmentation part 1.1133248 magnetization -40.6382205
Broyden mixing:
rms(total) = 0.81891E+02 rms(broyden)= 0.81891E+02
rms(prec ) = 0.81980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
7.5526 7.0533 4.5301 3.7292 2.5641 2.5641 2.0935 1.5659 1.5659 1.4141
1.1855 1.1855 1.0147 1.0147 0.9391 0.9391 0.9299 0.9299 0.6939 0.6939
0.8089 0.8089 0.7089 0.7089 0.6556 0.6556 0.6184 0.6184 0.5945 0.5685
0.5685 0.0180 0.0180 0.0122 0.0122 0.0062 0.0021 0.0027 0.0019 0.0015
0.0004 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8527.44377210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.50310996
PAW double counting = 7408.05033125 -7387.78921058
entropy T*S EENTRO = -0.01090376
eigenvalues EBANDS = -234030.29897289
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233180.04055572 eV
energy without entropy = -233180.02965196 energy(sigma->0) = -233180.03692113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1147693E+06 (-0.3424131E+06)
number of electron 87.4887754 magnetization 0.9893484
augmentation part 1.0609501 magnetization -33.7116698
Broyden mixing:
rms(total) = 0.12246E+03 rms(broyden)= 0.12246E+03
rms(prec ) = 0.12252E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
7.5529 7.0533 4.5298 3.7289 2.5642 2.5642 2.0925 1.5664 1.5664 1.4147
1.1858 1.1858 1.0148 1.0148 0.9382 0.9382 0.9301 0.9301 0.6939 0.6939
0.8089 0.8089 0.7087 0.7087 0.6551 0.6551 0.6184 0.6184 0.5944 0.5689
0.5689 0.0182 0.0182 0.0120 0.0120 0.0062 0.0021 0.0027 0.0019 0.0015
0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8527.44801602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82778255
PAW double counting = 7408.06876140 -7387.80766146
entropy T*S EENTRO = -0.01593111
eigenvalues EBANDS = -348798.96250354
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347949.38870576 eV
energy without entropy = -347949.37277465 energy(sigma->0) = -347949.38339539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1397426E+06 (-0.1861359E+06)
number of electron 88.0395583 magnetization 0.9739262
augmentation part 0.4874095 magnetization -44.2891667
Broyden mixing:
rms(total) = 0.16922E+03 rms(broyden)= 0.16922E+03
rms(prec ) = 0.16927E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
7.5422 6.9836 4.4826 3.6924 2.8162 2.1154 1.5638 1.5638 1.1984 1.1984
0.9961 0.9961 0.6975 0.6975 0.8870 0.8870 0.9539 0.8928 0.5792 0.5792
0.7434 0.7062 0.6472 0.6472 0.6256 0.5948 0.0189 0.0189 0.0123 0.0123
0.0044 0.0030 0.0026 0.0022 0.0014 0.0004 0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8528.54163442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.56400958
PAW double counting = 7407.19633979 -7386.93611291
entropy T*S EENTRO = 0.00831169
eigenvalues EBANDS = -209055.04072863
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208206.80095250 eV
energy without entropy = -208206.80926419 energy(sigma->0) = -208206.80372306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.7616878E+05 (-0.1158578E+06)
number of electron 87.1176788 magnetization 0.9805387
augmentation part 0.2696422 magnetization -46.5642951
Broyden mixing:
rms(total) = 0.21127E+03 rms(broyden)= 0.21127E+03
rms(prec ) = 0.21132E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
7.5514 6.9838 4.4857 3.7046 2.8100 2.1273 1.5654 1.5654 1.2025 1.2025
0.9920 0.9920 0.6974 0.6974 0.8710 0.8710 0.9629 0.9034 0.5841 0.5841
0.7253 0.7253 0.6527 0.6527 0.6213 0.5951 0.0190 0.0190 0.0116 0.0116
0.0034 0.0034 0.0027 0.0021 0.0013 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 = 5570.52062060
-Hartree energ DENC = -8529.93001706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.98912997
PAW double counting = 7413.56493912 -7393.29972338
entropy T*S EENTRO = -0.04963261
eigenvalues EBANDS = -132885.24406974
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132038.02051129 eV
energy without entropy = -132037.97087868 energy(sigma->0) = -132038.00396709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2423642E+05 (-0.1033391E+06)
number of electron 87.5789388 magnetization 0.9923881
augmentation part 0.6070881 magnetization -38.2745515
Broyden mixing:
rms(total) = 0.22802E+03 rms(broyden)= 0.22802E+03
rms(prec ) = 0.22805E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
7.5514 6.9835 4.4886 3.7049 2.8121 2.1229 1.5671 1.5671 1.2010 1.2010
0.9925 0.9925 0.6975 0.6975 0.8739 0.8739 0.9465 0.8985 0.5931 0.5931
0.7225 0.7225 0.6566 0.6566 0.6231 0.5962 0.0239 0.0239 0.0093 0.0093
0.0027 0.0027 0.0027 0.0021 0.0014 0.0004 0.0003 0.0003 0.0004 0.0004
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8529.89313984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.61701778
PAW double counting = 7411.99201412 -7391.72450123
entropy T*S EENTRO = 0.00940883
eigenvalues EBANDS = -108648.54994885
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107801.60028678 eV
energy without entropy = -107801.60969561 energy(sigma->0) = -107801.60342305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1065115E+06 (-0.2962779E+04)
number of electron 90.9479351 magnetization -3.6852051
augmentation part 3.2710282 magnetization -8.4705531
Broyden mixing:
rms(total) = 0.27282E+02 rms(broyden)= 0.27281E+02
rms(prec ) = 0.27288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
7.5560 6.9834 4.4902 3.6999 2.8164 2.1161 1.5687 1.5687 1.2063 1.2063
0.9914 0.9914 0.8838 0.8838 0.6976 0.6976 0.9485 0.8775 0.8092 0.5896
0.5896 0.6722 0.6546 0.6546 0.6244 0.5960 0.0268 0.0268 0.0106 0.0106
0.0038 0.0038 0.0027 0.0027 0.0021 0.0006 0.0006 0.0004 0.0003 0.0003
0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8529.16195650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.74623710
PAW double counting = 7407.72169438 -7387.45238804
entropy T*S EENTRO = -0.03276455
eigenvalues EBANDS = -2137.91234196
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1290.14265717 eV
energy without entropy = -1290.10989261 energy(sigma->0) = -1290.13173565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2553129E+04 (-0.3903897E+04)
number of electron 88.2444183 magnetization -3.7931006
augmentation part 3.1761321 magnetization -7.6171402
Broyden mixing:
rms(total) = 0.40351E+02 rms(broyden)= 0.40351E+02
rms(prec ) = 0.40361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
7.5580 6.9829 4.4973 3.7183 2.8065 2.1347 1.5642 1.5642 1.2119 1.2119
0.9903 0.9903 0.6977 0.6977 0.8307 0.8307 0.9681 0.8967 0.6284 0.6284
0.7556 0.6985 0.6507 0.6507 0.6235 0.5982 0.0310 0.0310 0.0274 0.0139
0.0139 0.0056 0.0056 0.0028 0.0027 0.0021 0.0004 0.0005 0.0005 0.0004
0.0004 0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8621.56009898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.67532145
PAW double counting = 7489.41573807 -7469.30139672
entropy T*S EENTRO = 0.00686000
eigenvalues EBANDS = -4604.45652420
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3843.27123796 eV
energy without entropy = -3843.27809796 energy(sigma->0) = -3843.27352463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1810205E+04 (-0.1748417E+04)
number of electron 87.9278603 magnetization -0.5253036
augmentation part 2.6063099 magnetization -10.4665724
Broyden mixing:
rms(total) = 0.40604E+02 rms(broyden)= 0.40604E+02
rms(prec ) = 0.40645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
7.5165 5.2884 3.9917 3.0922 2.1824 1.3149 1.3149 1.4164 1.3223 0.9317
0.9317 1.0469 1.0469 0.6269 0.6269 0.7849 0.6597 0.6597 0.6056 0.6056
0.5919 0.0441 0.0342 0.0342 0.0175 0.0115 0.0057 0.0057 0.0055 0.0029
0.0026 0.0023 0.0006 0.0006 0.0004 0.0003 0.0003 0.0004 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8623.82798761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.54157141
PAW double counting = 7495.21626919 -7475.10913842
entropy T*S EENTRO = -0.00121997
eigenvalues EBANDS = -2790.83435987
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2033.06600285 eV
energy without entropy = -2033.06478289 energy(sigma->0) = -2033.06559620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1441572E+04 (-0.2020892E+04)
number of electron 89.1549899 magnetization 0.5497718
augmentation part 1.6628972 magnetization -23.7773391
Broyden mixing:
rms(total) = 0.40284E+02 rms(broyden)= 0.40284E+02
rms(prec ) = 0.40383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
7.5168 5.2885 3.9936 3.0898 2.1895 1.3148 1.3148 1.4158 1.3199 1.0516
1.0516 0.9316 0.9316 0.6253 0.6253 0.7858 0.6594 0.6594 0.6062 0.6062
0.5940 0.0622 0.0323 0.0323 0.0238 0.0115 0.0106 0.0106 0.0047 0.0047
0.0047 0.0028 0.0026 0.0009 0.0009 0.0005 0.0006 0.0006 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8649.28197020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.23556778
PAW double counting = 7632.70549990 -7612.73955241
entropy T*S EENTRO = 0.00688872
eigenvalues EBANDS = -4208.51366502
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3474.63836882 eV
energy without entropy = -3474.64525754 energy(sigma->0) = -3474.64066506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.9953488E+04 (-0.7086676E+04)
number of electron 88.7120395 magnetization 0.5559666
augmentation part 1.4483611 magnetization -21.7843301
Broyden mixing:
rms(total) = 0.48081E+02 rms(broyden)= 0.48081E+02
rms(prec ) = 0.48164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
7.5173 5.2891 3.9906 3.0904 2.1890 1.3124 1.3124 1.4206 1.3197 1.0537
1.0537 0.9360 0.9360 0.7845 0.6235 0.6235 0.6595 0.6595 0.6057 0.6057
0.5939 0.1048 0.0584 0.0584 0.0460 0.0460 0.0180 0.0115 0.0087 0.0055
0.0055 0.0029 0.0027 0.0027 0.0005 0.0005 0.0004 0.0005 0.0005 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8592.51388872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.12291004
PAW double counting = 7700.54361160 -7680.56008359
entropy T*S EENTRO = 0.03539956
eigenvalues EBANDS = -14217.70277383
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13428.12596253 eV
energy without entropy = -13428.16136210 energy(sigma->0) = -13428.13776239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3738181E+05 (-0.4617973E+05)
number of electron 88.8983121 magnetization 0.4493487
augmentation part 1.1629025 magnetization -33.3580169
Broyden mixing:
rms(total) = 0.91566E+02 rms(broyden)= 0.91566E+02
rms(prec ) = 0.91654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
7.5165 5.2895 3.9985 3.0918 2.1821 1.3142 1.3142 1.4354 1.3024 1.0609
1.0609 0.9254 0.9254 0.6279 0.6279 0.7850 0.6605 0.6605 0.6060 0.6060
0.5927 0.0987 0.0568 0.0568 0.0448 0.0448 0.0169 0.0121 0.0074 0.0086
0.0053 0.0053 0.0029 0.0027 0.0027 0.0006 0.0006 0.0005 0.0004 0.0004
0.0000 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8589.51017836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.82180063
PAW double counting = 7717.69294851 -7697.70729319
entropy T*S EENTRO = -0.00476259
eigenvalues EBANDS = -51602.17591582
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50809.93453843 eV
energy without entropy = -50809.92977584 energy(sigma->0) = -50809.93295090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4535728E+04 (-0.5589429E+05)
number of electron 88.6471530 magnetization 0.3372888
augmentation part 1.3269243 magnetization -31.0207019
Broyden mixing:
rms(total) = 0.11488E+03 rms(broyden)= 0.11488E+03
rms(prec ) = 0.11494E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
7.5182 5.2889 3.9975 3.0918 2.1827 1.4483 1.3147 1.3147 1.2901 1.0564
1.0564 0.9284 0.9284 0.7842 0.6275 0.6275 0.6610 0.6610 0.6057 0.6057
0.5927 0.1005 0.0573 0.0573 0.0436 0.0436 0.0187 0.0187 0.0182 0.0113
0.0092 0.0055 0.0055 0.0029 0.0028 0.0023 0.0006 0.0006 0.0004 0.0004
0.0004 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8581.23076584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.93328980
PAW double counting = 7612.51076841 -7592.55122260
entropy T*S EENTRO = -0.03962868
eigenvalues EBANDS = -56145.23346768
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55345.66216417 eV
energy without entropy = -55345.62253550 energy(sigma->0) = -55345.64895462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.4758566E+05 (-0.7549101E+04)
number of electron 88.2486567 magnetization -0.4019482
augmentation part 1.4873836 magnetization -24.2346931
Broyden mixing:
rms(total) = 0.92336E+02 rms(broyden)= 0.92336E+02
rms(prec ) = 0.92389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
7.1477 3.8634 2.8626 1.6805 1.1506 1.1506 1.2466 1.0160 1.0160 0.8499
0.6026 0.6026 0.6799 0.6203 0.6203 0.5966 0.1098 0.0765 0.0765 0.0370
0.0370 0.0231 0.0123 0.0124 0.0124 0.0079 0.0079 0.0084 0.0084 0.0026
0.0024 0.0024 0.0009 0.0009 0.0008 0.0005 0.0001 0.0000 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8591.21237083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.75713929
PAW double counting = 7576.89937214 -7557.06187897
entropy T*S EENTRO = -0.00294564
eigenvalues EBANDS = -8551.32746045
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7759.99928205 eV
energy without entropy = -7759.99633641 energy(sigma->0) = -7759.99830017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2264709E+05 (-0.2037014E+05)
number of electron 88.2046384 magnetization -0.6780432
augmentation part 1.0054439 magnetization -40.2152164
Broyden mixing:
rms(total) = 0.15501E+03 rms(broyden)= 0.15501E+03
rms(prec ) = 0.15507E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
7.1475 3.8643 2.8628 1.6805 1.1498 1.1498 1.2461 1.0157 1.0157 0.8550
0.6022 0.6022 0.6798 0.6210 0.6210 0.5966 0.1177 0.0767 0.0767 0.0379
0.0422 0.0422 0.0341 0.0341 0.0242 0.0130 0.0114 0.0114 0.0042 0.0031
0.0027 0.0027 0.0025 0.0013 0.0013 0.0005 0.0005 0.0005 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8529.69998799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.14506396
PAW double counting = 7321.91224303 -7301.95880187
entropy T*S EENTRO = -0.01340389
eigenvalues EBANDS = -31259.42610948
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30407.09213382 eV
energy without entropy = -30407.07872994 energy(sigma->0) = -30407.08766586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2559179E+05 (-0.5608757E+05)
number of electron 88.3522915 magnetization -1.1639925
augmentation part 0.6672901 magnetization -43.1573494
Broyden mixing:
rms(total) = 0.16645E+03 rms(broyden)= 0.16645E+03
rms(prec ) = 0.16651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
7.1529 3.8761 2.8673 1.6919 1.1366 1.1366 1.2439 1.0230 1.0230 0.8427
0.6009 0.6009 0.6816 0.6271 0.6271 0.5969 0.1213 0.0786 0.0786 0.0636
0.0636 0.0455 0.0410 0.0410 0.0309 0.0309 0.0148 0.0148 0.0088 0.0058
0.0058 0.0029 0.0026 0.0020 0.0005 0.0006 0.0006 0.0004 0.0003 0.0003
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8527.29321555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.18855175
PAW double counting = 7385.15065814 -7365.20599809
entropy T*S EENTRO = -0.02273637
eigenvalues EBANDS = -56853.65001565
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55998.88389335 eV
energy without entropy = -55998.86115698 energy(sigma->0) = -55998.87631456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7970983E+04 (-0.6258054E+05)
number of electron 87.9843370 magnetization -1.4972092
augmentation part 0.7756402 magnetization -42.9179998
Broyden mixing:
rms(total) = 0.14232E+03 rms(broyden)= 0.14232E+03
rms(prec ) = 0.14239E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
7.1528 3.8752 2.8665 1.6918 1.1356 1.1356 1.2420 1.0254 1.0254 0.8365
0.5981 0.5981 0.6812 0.6384 0.6384 0.5971 0.1251 0.0728 0.0728 0.0788
0.0788 0.0470 0.0455 0.0455 0.0283 0.0283 0.0260 0.0185 0.0107 0.0107
0.0059 0.0059 0.0029 0.0029 0.0025 0.0005 0.0005 0.0005 0.0005 0.0005
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8508.79087931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.05067325
PAW double counting = 7490.74652726 -7470.89158940
entropy T*S EENTRO = -0.06654282
eigenvalues EBANDS = -64840.86385646
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63969.86680506 eV
energy without entropy = -63969.80026224 energy(sigma->0) = -63969.84462412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.4162348E+05 (-0.1547287E+05)
number of electron 89.4055054 magnetization -1.5447311
augmentation part 1.0638185 magnetization -30.8546608
Broyden mixing:
rms(total) = 0.11373E+03 rms(broyden)= 0.11373E+03
rms(prec ) = 0.11379E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
7.1605 3.8823 2.8785 1.6905 1.1384 1.1384 1.2450 1.0248 1.0248 0.8374
0.5971 0.5971 0.6805 0.6369 0.6369 0.5967 0.0921 0.0921 0.0763 0.0763
0.0705 0.0705 0.0523 0.0497 0.0497 0.0326 0.0287 0.0287 0.0170 0.0136
0.0085 0.0059 0.0059 0.0029 0.0025 0.0025 0.0006 0.0006 0.0005 0.0005
0.0002 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8516.30951185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.38320277
PAW double counting = 7519.21647252 -7499.42862185
entropy T*S EENTRO = -0.01942942
eigenvalues EBANDS = -23210.17569782
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22346.38472324 eV
energy without entropy = -22346.36529382 energy(sigma->0) = -22346.37824677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5926089E+05 (-0.8070033E+05)
number of electron 89.0681880 magnetization -0.9813175
augmentation part 0.8151472 magnetization -26.6276650
Broyden mixing:
rms(total) = 0.13452E+03 rms(broyden)= 0.13452E+03
rms(prec ) = 0.13457E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
4.5164 3.1064 1.5732 1.1684 1.1684 0.9796 0.8298 0.5570 0.5570 0.6652
0.6006 0.1226 0.0879 0.0879 0.0686 0.0686 0.0486 0.0486 0.0436 0.0436
0.0326 0.0326 0.0345 0.0226 0.0140 0.0140 0.0085 0.0060 0.0060 0.0025
0.0029 0.0026 0.0006 0.0006 0.0004 0.0003 0.0003 0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8515.78826414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.63730103
PAW double counting = 7510.96896236 -7491.17636892
entropy T*S EENTRO = -0.01857271
eigenvalues EBANDS = -82471.85135029
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81607.27943026 eV
energy without entropy = -81607.26085755 energy(sigma->0) = -81607.27323936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1678531E+05 (-0.8568725E+05)
number of electron 87.9713325 magnetization -1.0364077
augmentation part 0.8441228 magnetization -34.7269970
Broyden mixing:
rms(total) = 0.23827E+03 rms(broyden)= 0.23827E+03
rms(prec ) = 0.23830E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4042
4.5165 3.1166 1.5750 1.1703 1.1703 0.9792 0.8287 0.5580 0.5580 0.6636
0.6007 0.1278 0.0861 0.0861 0.0708 0.0708 0.0551 0.0551 0.0432 0.0432
0.0347 0.0306 0.0306 0.0217 0.0217 0.0140 0.0140 0.0088 0.0054 0.0054
0.0029 0.0024 0.0024 0.0005 0.0007 0.0007 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 = 5570.52062060
-Hartree energ DENC = -8518.40007895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.42041986
PAW double counting = 7598.14991479 -7578.37914343
entropy T*S EENTRO = 0.04006442
eigenvalues EBANDS = -99254.37246482
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98392.59242572 eV
energy without entropy = -98392.63249015 energy(sigma->0) = -98392.60578053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4148946E+05 (-0.5533814E+05)
number of electron 87.4447926 magnetization -0.8237498
augmentation part 0.7818497 magnetization -35.4341748
Broyden mixing:
rms(total) = 0.23074E+03 rms(broyden)= 0.23074E+03
rms(prec ) = 0.23078E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
4.5194 3.1163 1.5755 1.1701 1.1701 0.9780 0.8296 0.5560 0.5560 0.6638
0.6008 0.1253 0.0843 0.0843 0.0776 0.0776 0.0619 0.0585 0.0444 0.0444
0.0340 0.0340 0.0359 0.0359 0.0355 0.0176 0.0123 0.0123 0.0085 0.0050
0.0050 0.0028 0.0035 0.0025 0.0006 0.0006 0.0005 0.0005 0.0005 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8512.27992588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.35469333
PAW double counting = 7547.70787208 -7527.92285275
entropy T*S EENTRO = -0.01848131
eigenvalues EBANDS = -57770.91838277
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56903.12821489 eV
energy without entropy = -56903.10973358 energy(sigma->0) = -56903.12205445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1925483E+05 (-0.3676646E+05)
number of electron 87.2475117 magnetization -0.8097437
augmentation part 0.8966035 magnetization -34.9860671
Broyden mixing:
rms(total) = 0.16423E+03 rms(broyden)= 0.16423E+03
rms(prec ) = 0.16428E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3878
4.5215 3.1177 1.5755 1.1673 1.1673 0.9880 0.8300 0.5557 0.5557 0.6634
0.6008 0.1239 0.0820 0.0820 0.0825 0.0825 0.0606 0.0592 0.0442 0.0442
0.0421 0.0421 0.0341 0.0301 0.0301 0.0223 0.0141 0.0126 0.0126 0.0080
0.0046 0.0046 0.0046 0.0029 0.0025 0.0010 0.0010 0.0005 0.0005 0.0005
0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8517.14734726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.28176660
PAW double counting = 7567.75131425 -7547.96121639
entropy T*S EENTRO = -0.03135871
eigenvalues EBANDS = -38511.14445666
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37648.30243576 eV
energy without entropy = -37648.27107705 energy(sigma->0) = -37648.29198286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2855984E+05 (-0.1762034E+04)
number of electron 89.1902779 magnetization -1.3080288
augmentation part 2.6408401 magnetization -6.9961619
Broyden mixing:
rms(total) = 0.44040E+02 rms(broyden)= 0.44040E+02
rms(prec ) = 0.44057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3832
4.5240 3.1246 1.5751 1.1568 1.1568 0.9927 0.8252 0.5612 0.5612 0.6616
0.6022 0.1419 0.1419 0.1084 0.0958 0.0958 0.0523 0.0523 0.0570 0.0570
0.0496 0.0496 0.0312 0.0312 0.0345 0.0282 0.0282 0.0134 0.0134 0.0083
0.0059 0.0059 0.0058 0.0025 0.0032 0.0026 0.0004 0.0004 0.0005 0.0005
0.0005 0.0001 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8517.25042882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.21550948
PAW double counting = 7572.28405119 -7552.49584141
entropy T*S EENTRO = 0.02124144
eigenvalues EBANDS = -9951.18898240
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9088.46558812 eV
energy without entropy = -9088.48682956 energy(sigma->0) = -9088.47266860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6287554E+05 (-0.4089033E+04)
number of electron 88.0410044 magnetization -0.3884465
augmentation part 1.0577770 magnetization -34.8897911
Broyden mixing:
rms(total) = 0.10800E+03 rms(broyden)= 0.10800E+03
rms(prec ) = 0.10806E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1892
2.3327 1.1970 0.9680 0.6775 0.5790 0.5790 0.1580 0.1580 0.1077 0.1075
0.1075 0.0637 0.0685 0.0685 0.0608 0.0386 0.0386 0.0440 0.0440 0.0339
0.0311 0.0311 0.0128 0.0128 0.0099 0.0061 0.0061 0.0061 0.0061 0.0027
0.0031 0.0021 0.0009 0.0009 0.0004 0.0004 0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8468.12094742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.08051417
PAW double counting = 7651.02923630 -7631.25054769
entropy T*S EENTRO = -0.03036602
eigenvalues EBANDS = -72878.66018934
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71964.00343759 eV
energy without entropy = -71963.97307157 energy(sigma->0) = -71963.99331558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1481117E+06 (-0.2205639E+06)
number of electron 90.4073816 magnetization 0.0088344
augmentation part 1.3925215 magnetization -29.6912840
Broyden mixing:
rms(total) = 0.10681E+03 rms(broyden)= 0.10681E+03
rms(prec ) = 0.10685E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1921
2.3305 1.1983 0.9680 0.6785 0.5771 0.5771 0.2273 0.2273 0.1157 0.1157
0.1064 0.0967 0.0967 0.0694 0.0694 0.0517 0.0517 0.0499 0.0499 0.0309
0.0309 0.0356 0.0356 0.0220 0.0130 0.0130 0.0084 0.0052 0.0052 0.0058
0.0041 0.0025 0.0025 0.0007 0.0007 0.0005 0.0005 0.0005 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8413.25632140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.61965668
PAW double counting = 7749.28673944 -7729.38586169
entropy T*S EENTRO = -0.02415498
eigenvalues EBANDS = -221042.84715676
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220075.65823632 eV
energy without entropy = -220075.63408133 energy(sigma->0) = -220075.65018465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1383778E+05 (-0.2328441E+06)
number of electron 88.7014785 magnetization 0.0859676
augmentation part 0.9804541 magnetization -34.5607247
Broyden mixing:
rms(total) = 0.16950E+03 rms(broyden)= 0.16950E+03
rms(prec ) = 0.16954E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1902
2.3366 1.1939 0.9703 0.6785 0.5768 0.5768 0.2414 0.2414 0.1173 0.1173
0.1043 0.1117 0.1117 0.0835 0.0740 0.0740 0.0512 0.0512 0.0416 0.0416
0.0321 0.0321 0.0331 0.0177 0.0177 0.0078 0.0110 0.0110 0.0074 0.0074
0.0059 0.0026 0.0016 0.0016 0.0016 0.0016 0.0006 0.0004 0.0004 0.0002
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8430.86404397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.00446525
PAW double counting = 7649.83914542 -7629.78672843
entropy T*S EENTRO = -0.06103722
eigenvalues EBANDS = -234864.52263326
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233913.44196980 eV
energy without entropy = -233913.38093258 energy(sigma->0) = -233913.42162406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1605229E+06 (-0.7243173E+05)
number of electron 87.9689655 magnetization 0.1227231
augmentation part 1.1065185 magnetization -34.2155497
Broyden mixing:
rms(total) = 0.14054E+03 rms(broyden)= 0.14054E+03
rms(prec ) = 0.14059E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
2.3389 1.2129 0.9556 0.6790 0.5774 0.5774 0.2586 0.2586 0.1345 0.1345
0.1208 0.1208 0.1037 0.0841 0.0749 0.0749 0.0515 0.0515 0.0426 0.0426
0.0368 0.0368 0.0309 0.0309 0.0333 0.0159 0.0143 0.0143 0.0083 0.0055
0.0055 0.0058 0.0025 0.0039 0.0025 0.0006 0.0006 0.0005 0.0005 0.0005
0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8432.65534618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.16228304
PAW double counting = 7657.95040619 -7637.85743852
entropy T*S EENTRO = -0.05226923
eigenvalues EBANDS = -74340.01381878
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73390.51732106 eV
energy without entropy = -73390.46505183 energy(sigma->0) = -73390.49989798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.2352526E+05 (-0.5051672E+05)
number of electron 88.9124925 magnetization 0.0623913
augmentation part 0.9916912 magnetization -37.0863540
Broyden mixing:
rms(total) = 0.14814E+03 rms(broyden)= 0.14814E+03
rms(prec ) = 0.14819E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1853
2.3502 1.2111 0.9548 0.6783 0.5771 0.5771 0.2614 0.2614 0.1298 0.1298
0.1187 0.1187 0.1013 0.0707 0.0707 0.0708 0.0499 0.0499 0.0468 0.0468
0.0440 0.0440 0.0295 0.0295 0.0291 0.0195 0.0135 0.0157 0.0122 0.0122
0.0073 0.0058 0.0058 0.0024 0.0016 0.0016 0.0017 0.0017 0.0005 0.0005
0.0005 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8430.71667791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.76808763
PAW double counting = 7659.43569900 -7639.32720714
entropy T*S EENTRO = -0.01022343
eigenvalues EBANDS = -50816.36076067
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49865.26222010 eV
energy without entropy = -49865.25199668 energy(sigma->0) = -49865.25881230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.8651118E+04 (-0.4227954E+05)
number of electron 90.4873969 magnetization -0.1463385
augmentation part 1.6372092 magnetization -22.4567834
Broyden mixing:
rms(total) = 0.82982E+02 rms(broyden)= 0.82982E+02
rms(prec ) = 0.83008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0640
0.6168 0.1929 0.1929 0.1984 0.1984 0.1230 0.1230 0.0963 0.0900 0.0900
0.0742 0.0742 0.0502 0.0502 0.0568 0.0568 0.0416 0.0416 0.0311 0.0311
0.0262 0.0262 0.0212 0.0111 0.0111 0.0059 0.0059 0.0072 0.0064 0.0024
0.0024 0.0024 0.0006 0.0006 0.0006 0.0006 0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8434.06084775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.03204546
PAW double counting = 7673.89510502 -7653.76711268
entropy T*S EENTRO = 0.01615540
eigenvalues EBANDS = -42162.20820614
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41214.14399827 eV
energy without entropy = -41214.16015368 energy(sigma->0) = -41214.14938341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.9861566E+05 (-0.1404326E+06)
number of electron 89.8173936 magnetization -0.4100129
augmentation part 2.0165564 magnetization -15.9550760
Broyden mixing:
rms(total) = 0.77081E+02 rms(broyden)= 0.77081E+02
rms(prec ) = 0.77102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0640
0.6165 0.2151 0.2143 0.2143 0.1298 0.1298 0.1019 0.1019 0.0958 0.1064
0.0778 0.0778 0.0494 0.0494 0.0561 0.0561 0.0459 0.0459 0.0420 0.0342
0.0342 0.0292 0.0233 0.0233 0.0092 0.0092 0.0051 0.0072 0.0063 0.0036
0.0027 0.0027 0.0024 0.0013 0.0013 0.0006 0.0006 0.0005 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8474.49780322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.54833622
PAW double counting = 7795.72244254 -7775.47119084
entropy T*S EENTRO = -0.02894317
eigenvalues EBANDS = -140739.02693116
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139829.80522721 eV
energy without entropy = -139829.77628405 energy(sigma->0) = -139829.79557949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.1309403E+06 (-0.2445650E+04)
number of electron 88.8769755 magnetization -0.8818919
augmentation part 1.7729894 magnetization -21.9053754
Broyden mixing:
rms(total) = 0.64399E+02 rms(broyden)= 0.64399E+02
rms(prec ) = 0.64433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0667
0.6169 0.2095 0.2095 0.2065 0.2065 0.1319 0.1319 0.1091 0.0893 0.0986
0.0986 0.0773 0.0773 0.0495 0.0495 0.0588 0.0588 0.0491 0.0491 0.0401
0.0270 0.0270 0.0312 0.0257 0.0161 0.0118 0.0118 0.0048 0.0048 0.0056
0.0056 0.0055 0.0020 0.0025 0.0011 0.0011 0.0006 0.0006 0.0005 0.0002
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8468.92299674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.13760556
PAW double counting = 7733.40278906 -7713.05457883
entropy T*S EENTRO = -0.01056851
eigenvalues EBANDS = -9803.97103161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8889.46991866 eV
energy without entropy = -8889.45935015 energy(sigma->0) = -8889.46639582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2540159E+05 (-0.2911234E+05)
number of electron 89.4366387 magnetization -0.8383858
augmentation part 1.5290834 magnetization -28.2573220
Broyden mixing:
rms(total) = 0.50215E+02 rms(broyden)= 0.50215E+02
rms(prec ) = 0.50289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0687
0.6169 0.2190 0.2190 0.1871 0.1871 0.1408 0.1408 0.1265 0.1161 0.1161
0.1081 0.0774 0.0774 0.0666 0.0666 0.0494 0.0494 0.0497 0.0497 0.0486
0.0442 0.0442 0.0345 0.0256 0.0256 0.0124 0.0124 0.0097 0.0067 0.0067
0.0040 0.0045 0.0045 0.0025 0.0010 0.0010 0.0010 0.0006 0.0004 0.0004
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8460.13425408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.74035210
PAW double counting = 7771.53484837 -7751.13717672
entropy T*S EENTRO = 0.01168708
eigenvalues EBANDS = -35214.02256840
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34291.05824924 eV
energy without entropy = -34291.06993633 energy(sigma->0) = -34291.06214494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.2442268E+04 (-0.2768302E+05)
number of electron 90.1154988 magnetization -0.7239459
augmentation part 1.5202229 magnetization -33.5460575
Broyden mixing:
rms(total) = 0.69636E+02 rms(broyden)= 0.69636E+02
rms(prec ) = 0.69700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0776
0.6170 0.3636 0.3636 0.2114 0.2114 0.1322 0.1322 0.1320 0.1320 0.1110
0.1110 0.0910 0.1044 0.0768 0.0768 0.0496 0.0496 0.0590 0.0590 0.0456
0.0456 0.0388 0.0359 0.0262 0.0262 0.0266 0.0266 0.0099 0.0099 0.0068
0.0068 0.0075 0.0062 0.0033 0.0024 0.0018 0.0009 0.0009 0.0006 0.0006
0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8471.90601643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.37398600
PAW double counting = 7813.97716966 -7793.60469165
entropy T*S EENTRO = 0.00776324
eigenvalues EBANDS = -32759.58730653
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31848.79023330 eV
energy without entropy = -31848.79799654 energy(sigma->0) = -31848.79282105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9814550E+05 (-0.1274171E+06)
number of electron 89.2426986 magnetization -0.5976683
augmentation part 1.2851601 magnetization -38.4035599
Broyden mixing:
rms(total) = 0.86855E+02 rms(broyden)= 0.86855E+02
rms(prec ) = 0.86927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0742
0.3906 0.3906 0.2618 0.2618 0.1663 0.1663 0.1402 0.1402 0.1376 0.1376
0.0876 0.0718 0.0718 0.0770 0.0770 0.0554 0.0433 0.0433 0.0486 0.0276
0.0276 0.0295 0.0204 0.0204 0.0180 0.0180 0.0092 0.0092 0.0052 0.0047
0.0047 0.0019 0.0006 0.0006 0.0005 0.0005 0.0004 0.0000 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8486.27933212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.01980388
PAW double counting = 7802.49480479 -7782.08399958
entropy T*S EENTRO = -0.02485306
eigenvalues EBANDS = -130891.37046319
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129994.29517688 eV
energy without entropy = -129994.27032382 energy(sigma->0) = -129994.28689252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5932052E+05 (-0.1839784E+06)
number of electron 88.9664503 magnetization -0.5884410
augmentation part 0.9522468 magnetization -39.2881899
Broyden mixing:
rms(total) = 0.12313E+03 rms(broyden)= 0.12313E+03
rms(prec ) = 0.12319E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0744
0.3549 0.3549 0.2642 0.2642 0.1621 0.1621 0.1715 0.1715 0.1362 0.1362
0.0903 0.0857 0.0857 0.0853 0.0792 0.0792 0.0501 0.0501 0.0370 0.0370
0.0331 0.0331 0.0234 0.0234 0.0170 0.0170 0.0095 0.0095 0.0067 0.0051
0.0051 0.0049 0.0017 0.0013 0.0004 0.0004 0.0004 0.0000 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8497.22550835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.28807205
PAW double counting = 7912.87037919 -7892.59061564
entropy T*S EENTRO = -0.01633296
eigenvalues EBANDS = -190201.09133410
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189314.81647741 eV
energy without entropy = -189314.80014445 energy(sigma->0) = -189314.81103309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3387018E+06 (-0.5183924E+06)
number of electron 88.6368025 magnetization -0.3345100
augmentation part 0.7744712 magnetization -43.4193916
Broyden mixing:
rms(total) = 0.20867E+03 rms(broyden)= 0.20867E+03
rms(prec ) = 0.20871E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0726
0.3527 0.3527 0.2610 0.2610 0.1624 0.1624 0.1686 0.1686 0.1393 0.1393
0.0916 0.0848 0.0848 0.0846 0.0800 0.0800 0.0400 0.0400 0.0490 0.0490
0.0356 0.0356 0.0230 0.0230 0.0178 0.0178 0.0079 0.0079 0.0067 0.0058
0.0058 0.0049 0.0016 0.0012 0.0012 0.0009 0.0004 0.0004 0.0003 0.0000
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8497.00445209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.13627764
PAW double counting = 7911.50453697 -7891.22632822
entropy T*S EENTRO = -0.00957213
eigenvalues EBANDS = -528902.98380160
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528016.63447702 eV
energy without entropy = -528016.62490489 energy(sigma->0) = -528016.63128631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.3123571E+06 (-0.2163224E+06)
number of electron 88.7459473 magnetization -0.7022235
augmentation part 1.1084938 magnetization -38.7034601
Broyden mixing:
rms(total) = 0.16506E+03 rms(broyden)= 0.16506E+03
rms(prec ) = 0.16510E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0714
0.3797 0.3797 0.2470 0.2470 0.1252 0.1252 0.1558 0.1558 0.1426 0.1426
0.0984 0.0984 0.0673 0.0808 0.0808 0.0762 0.0630 0.0630 0.0490 0.0490
0.0348 0.0333 0.0264 0.0264 0.0276 0.0276 0.0133 0.0133 0.0085 0.0085
0.0068 0.0046 0.0046 0.0046 0.0016 0.0013 0.0004 0.0005 0.0005 0.0000
0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8500.70647265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.31368278
PAW double counting = 7934.94990246 -7914.64708123
entropy T*S EENTRO = -0.04238905
eigenvalues EBANDS = -216542.38082844
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215659.56432372 eV
energy without entropy = -215659.52193467 energy(sigma->0) = -215659.55019404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1298701E+06 (-0.8106727E+05)
number of electron 87.9863087 magnetization -0.6577799
augmentation part 1.0459026 magnetization -37.5473688
Broyden mixing:
rms(total) = 0.16200E+03 rms(broyden)= 0.16200E+03
rms(prec ) = 0.16205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0770
0.3854 0.3854 0.2778 0.2655 0.2655 0.1614 0.1614 0.1458 0.1458 0.1406
0.1406 0.0681 0.0701 0.0701 0.0854 0.0797 0.0797 0.0606 0.0606 0.0488
0.0488 0.0432 0.0291 0.0291 0.0276 0.0276 0.0233 0.0165 0.0066 0.0066
0.0090 0.0074 0.0038 0.0038 0.0034 0.0016 0.0013 0.0004 0.0004 0.0004
0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8526.55217446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.99109961
PAW double counting = 7872.11562427 -7851.93805996
entropy T*S EENTRO = -0.06755525
eigenvalues EBANDS = -86645.98603756
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85789.48824093 eV
energy without entropy = -85789.42068568 energy(sigma->0) = -85789.46572251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.9330225E+04 (-0.7797196E+05)
number of electron 88.7709778 magnetization -0.2298869
augmentation part 1.1018976 magnetization -32.7792028
Broyden mixing:
rms(total) = 0.14366E+03 rms(broyden)= 0.14366E+03
rms(prec ) = 0.14370E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0853
0.3180 0.3180 0.3072 0.3072 0.2307 0.2307 0.1836 0.1836 0.1770 0.1359
0.1359 0.1365 0.0960 0.0870 0.0870 0.0799 0.0441 0.0516 0.0516 0.0390
0.0302 0.0302 0.0221 0.0221 0.0259 0.0259 0.0149 0.0083 0.0083 0.0084
0.0055 0.0038 0.0026 0.0015 0.0004 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 = 5570.52062060
-Hartree energ DENC = -8521.35410516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.65986250
PAW double counting = 7954.28617712 -7934.07390070
entropy T*S EENTRO = 0.03967198
eigenvalues EBANDS = -77320.76960689
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76459.26303875 eV
energy without entropy = -76459.30271072 energy(sigma->0) = -76459.27626274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.7203357E+05 (-0.3776514E+04)
number of electron 89.0909831 magnetization -0.1278767
augmentation part 2.8310060 magnetization -8.5853495
Broyden mixing:
rms(total) = 0.77826E+02 rms(broyden)= 0.77825E+02
rms(prec ) = 0.77838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0966
0.3269 0.3269 0.3440 0.3440 0.2938 0.2938 0.2112 0.2112 0.2004 0.2004
0.1534 0.1534 0.1033 0.1033 0.1036 0.1036 0.0626 0.0608 0.0608 0.0451
0.0345 0.0345 0.0306 0.0306 0.0294 0.0293 0.0195 0.0148 0.0082 0.0063
0.0063 0.0056 0.0045 0.0028 0.0013 0.0004 0.0004 0.0003 0.0003 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8447.51158799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.12472216
PAW double counting = 8013.40697359 -7992.80091372
entropy T*S EENTRO = -0.01156033
eigenvalues EBANDS = -5362.84576854
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4425.68927242 eV
energy without entropy = -4425.67771209 energy(sigma->0) = -4425.68541898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3467406E+05 (-0.2469182E+05)
number of electron 88.3489445 magnetization 0.0214540
augmentation part 1.9714313 magnetization -24.1470944
Broyden mixing:
rms(total) = 0.11996E+03 rms(broyden)= 0.11996E+03
rms(prec ) = 0.11998E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1005
0.3605 0.3605 0.3314 0.3314 0.3277 0.3277 0.2018 0.2018 0.2024 0.2024
0.1805 0.1544 0.1544 0.1115 0.1115 0.1115 0.0700 0.0700 0.0713 0.0457
0.0446 0.0322 0.0282 0.0282 0.0267 0.0267 0.0293 0.0191 0.0161 0.0108
0.0108 0.0058 0.0058 0.0032 0.0030 0.0012 0.0004 0.0004 0.0003 0.0003
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8441.63106180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.72292398
PAW double counting = 8129.44310880 -8108.83876289
entropy T*S EENTRO = 0.00117863
eigenvalues EBANDS = -40039.39160786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39099.74535874 eV
energy without entropy = -39099.74653736 energy(sigma->0) = -39099.74575161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9242810E+03 (-0.3131695E+05)
number of electron 88.0915453 magnetization 0.0807237
augmentation part 1.4641422 magnetization -35.5228750
Broyden mixing:
rms(total) = 0.12647E+03 rms(broyden)= 0.12647E+03
rms(prec ) = 0.12652E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1039
0.3770 0.3770 0.3509 0.3509 0.2996 0.2996 0.1553 0.1553 0.2216 0.2216
0.1980 0.1980 0.1840 0.1840 0.1213 0.1213 0.0833 0.0833 0.0660 0.0660
0.0456 0.0475 0.0385 0.0332 0.0332 0.0303 0.0257 0.0295 0.0202 0.0142
0.0077 0.0077 0.0046 0.0060 0.0051 0.0030 0.0013 0.0004 0.0004 0.0003
0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8428.17343487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.60710932
PAW double counting = 8158.34207572 -8137.72182688
entropy T*S EENTRO = 0.01898088
eigenvalues EBANDS = -40976.04810447
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40024.02633789 eV
energy without entropy = -40024.04531877 energy(sigma->0) = -40024.03266485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4787692E+05 (-0.8856635E+05)
number of electron 89.9891848 magnetization 0.2357849
augmentation part 1.7111153 magnetization -26.4752516
Broyden mixing:
rms(total) = 0.15615E+03 rms(broyden)= 0.15615E+03
rms(prec ) = 0.15617E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1059
0.4062 0.4062 0.3647 0.3647 0.3394 0.3394 0.2220 0.2220 0.2091 0.2091
0.1860 0.1860 0.1244 0.1244 0.1232 0.1232 0.0873 0.0873 0.0686 0.0686
0.0416 0.0363 0.0363 0.0369 0.0369 0.0381 0.0361 0.0361 0.0292 0.0169
0.0161 0.0062 0.0062 0.0080 0.0043 0.0049 0.0030 0.0013 0.0004 0.0004
0.0003 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8428.89615168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.44142923
PAW double counting = 8186.80720356 -8166.19721193
entropy T*S EENTRO = -0.01292292
eigenvalues EBANDS = -88852.03815174
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87900.94694307 eV
energy without entropy = -87900.93402015 energy(sigma->0) = -87900.94263543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1334667E+06 (-0.2214661E+06)
number of electron 88.6856875 magnetization -0.2149066
augmentation part 1.4353112 magnetization -32.7580964
Broyden mixing:
rms(total) = 0.15866E+03 rms(broyden)= 0.15866E+03
rms(prec ) = 0.15869E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1021
0.4116 0.4116 0.3727 0.3727 0.2355 0.2262 0.2262 0.1983 0.1983 0.1728
0.1728 0.1619 0.1619 0.0716 0.0716 0.0863 0.0863 0.0780 0.0780 0.0473
0.0473 0.0351 0.0322 0.0184 0.0184 0.0188 0.0188 0.0110 0.0110 0.0081
0.0081 0.0044 0.0025 0.0025 0.0025 0.0006 0.0006 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8431.73119681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.24286258
PAW double counting = 8220.98221588 -8200.38231212
entropy T*S EENTRO = -0.00866681
eigenvalues EBANDS = -222316.73658174
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221367.68481661 eV
energy without entropy = -221367.67614980 energy(sigma->0) = -221367.68192767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.1241182E+06 (-0.9818581E+05)
number of electron 87.8184327 magnetization -0.2160720
augmentation part 1.4589508 magnetization -23.4531834
Broyden mixing:
rms(total) = 0.14679E+03 rms(broyden)= 0.14679E+03
rms(prec ) = 0.14682E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1026
0.4016 0.4016 0.3766 0.3766 0.2406 0.2387 0.2387 0.1741 0.1741 0.1728
0.1728 0.1782 0.1782 0.1257 0.1257 0.0811 0.0811 0.0597 0.0597 0.0607
0.0607 0.0405 0.0405 0.0226 0.0226 0.0181 0.0135 0.0135 0.0131 0.0131
0.0074 0.0059 0.0059 0.0043 0.0029 0.0029 0.0011 0.0000 0.0001 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8422.99630979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.82192256
PAW double counting = 8361.39058902 -8340.93483423
entropy T*S EENTRO = -0.02161628
eigenvalues EBANDS = -98209.69590151
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97249.48728783 eV
energy without entropy = -97249.46567155 energy(sigma->0) = -97249.48008240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.2618632E+03 (-0.7336537E+05)
number of electron 88.3743681 magnetization -0.4527010
augmentation part 2.3609546 magnetization -13.2284063
Broyden mixing:
rms(total) = 0.92279E+02 rms(broyden)= 0.92279E+02
rms(prec ) = 0.92300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1076
0.4367 0.4367 0.3803 0.3803 0.2760 0.2263 0.2263 0.2055 0.2055 0.1899
0.1899 0.1627 0.1627 0.1449 0.1084 0.1084 0.0832 0.1000 0.0837 0.0837
0.0685 0.0355 0.0411 0.0411 0.0237 0.0237 0.0106 0.0106 0.0132 0.0127
0.0127 0.0097 0.0097 0.0049 0.0032 0.0032 0.0028 0.0005 0.0005 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8419.92709818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.76883094
PAW double counting = 8396.39392167 -8375.99775204
entropy T*S EENTRO = 0.00821974
eigenvalues EBANDS = -97950.81910641
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96987.62412189 eV
energy without entropy = -96987.63234162 energy(sigma->0) = -96987.62686180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3052096E+06 (-0.7201454E+05)
number of electron 87.5652918 magnetization -0.5137457
augmentation part 1.5016636 magnetization -34.0182760
Broyden mixing:
rms(total) = 0.14839E+03 rms(broyden)= 0.14839E+03
rms(prec ) = 0.14843E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
0.4432 0.4432 0.3958 0.3958 0.2737 0.2394 0.2394 0.2150 0.2150 0.1735
0.1735 0.1703 0.1703 0.1672 0.0791 0.0791 0.0958 0.0958 0.0727 0.0727
0.0854 0.0854 0.0842 0.0322 0.0411 0.0411 0.0198 0.0198 0.0100 0.0100
0.0128 0.0111 0.0066 0.0034 0.0034 0.0041 0.0041 0.0033 0.0033 0.0003
0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8397.84540443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.07674578
PAW double counting = 8572.62802730 -8552.33851264
entropy T*S EENTRO = 0.02183675
eigenvalues EBANDS = -403187.72483974
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402197.23328457 eV
energy without entropy = -402197.25512132 energy(sigma->0) = -402197.24056348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1232519E+07 (-0.6819492E+06)
number of electron 88.1639622 magnetization -0.5198112
augmentation part 0.8672569 magnetization -40.5255090
Broyden mixing:
rms(total) = 0.21719E+03 rms(broyden)= 0.21719E+03
rms(prec ) = 0.21722E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1101
0.4486 0.4486 0.3913 0.3913 0.2728 0.2325 0.2325 0.2170 0.2170 0.1854
0.1854 0.1733 0.1733 0.1617 0.1248 0.1248 0.0954 0.1071 0.1071 0.0858
0.0743 0.0743 0.0652 0.0434 0.0434 0.0348 0.0191 0.0191 0.0168 0.0168
0.0114 0.0129 0.0070 0.0070 0.0078 0.0078 0.0024 0.0020 0.0020 0.0005
0.0005 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8398.76102175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.24175581
PAW double counting = 8578.10410188 -8557.83337594
entropy T*S EENTRO = -0.01025031
eigenvalues EBANDS = -1635706.18789562
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1634716.49782353 eV
energy without entropy = -1634716.48757322 energy(sigma->0) = -1634716.49440676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1902460E+07 (-0.3363603E+07)
number of electron 88.1639622 magnetization -0.5198112
augmentation part 0.8672569 magnetization -40.5255090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.52062060
-Hartree energ DENC = -8398.62443687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.27320362
PAW double counting = 8559.11041591 -8538.84939994
entropy T*S EENTRO = -0.03544704
eigenvalues EBANDS = -3538165.60661297
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3537176.78341489 eV
energy without entropy = -3537176.74796785 energy(sigma->0) = -3537176.77159921
--------------------------------------------------------------------------------------------------------
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 -76.2666 2 -44.0069 3 -44.0272 4 -43.7622 5 -43.1192
6 -43.1351 7 -42.3710 8 -42.2974 9 -42.4990 10 -42.2277
11 -42.7925 12 -43.0057 13 -42.0543 14 -42.3967 15 -43.1082
16 -41.4651 17 -40.9223 18 -40.7722 19 -40.3141 20 -40.3819
21 -41.0193 22 -41.7688 23 -41.8068 24 -59.1888 25 -61.2532
26 -60.5512 27 -60.7019 28 -60.2055 29 -58.4608 30 -58.3092
31 -93.5507 32 -93.1866 33 -83.5189 34 -84.1917 35 -83.6132
36 -84.3300
E-fermi : -10.1165 XC(G=0): -0.5435 alpha+bet : -0.4834
spin component 1
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 -8793.3009 1.00000
16 -5085.5317 1.00000
17 -4488.9536 1.00000
18 -4443.9068 1.00000
19 -3093.6165 1.00000
20 -2554.4092 1.00000
21 -2281.5605 1.00000
22 -1992.4729 1.00000
23 -1399.6725 1.00000
24 -1201.8272 1.00000
25 -1100.6873 1.00000
26 -906.6727 1.00000
27 -743.1600 1.00000
28 -730.7412 1.00000
29 -543.4428 1.00000
30 -377.9202 1.00000
31 -340.6956 1.00000
32 -298.3271 1.00000
33 -251.3735 1.00000
34 -215.9614 1.00000
35 -187.4808 1.00000
36 -161.2668 1.00000
37 -114.4919 1.00000
38 -107.4484 1.00000
39 -96.4560 1.00000
40 -73.6715 1.00000
41 -45.9993 1.00000
42 -27.3579 1.00000
43 -27.1337 1.00000
44 -25.8471 1.00000
45 -24.6265 1.00000
46 -21.9592 1.00000
47 -20.7546 1.00000
48 -18.4752 1.00000
49 -17.0011 1.00000
50 -16.5383 1.00000
51 -16.1211 1.00000
52 -14.9752 1.00000
53 -13.1078 1.00000
54 -12.3104 1.00000
55 -11.5998 1.00000
56 -10.9593 1.00000
57 -10.7909 1.00001
58 -10.4374 1.02285
59 -10.1104 0.47412
60 -9.4649 -0.00002
61 -8.2261 -0.00000
62 -7.5744 -0.00000
63 -5.1879 -0.00000
64 -3.8815 0.00000
65 -3.6459 0.00000
66 -1.4521 0.00000
67 -0.3158 0.00000
68 -0.0559 0.00000
69 0.7623 0.00000
70 1.2659 0.00000
71 2.7322 0.00000
72 3.9830 0.00000
73 5.7988 0.00000
74 6.6312 0.00000
75 8.5650 0.00000
76 25.7966 0.00000
77 169.1324 0.00000
78 450.7116 0.00000
79 1120.1941 0.00000
80 2060.8425 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9572 1.00000
2 -27.8936 1.00000
3 -27.3717 1.00000
4 -27.3479 1.00000
5 -22.3025 1.00000
6 -18.8536 1.00000
7 -18.4086 1.00000
8 -18.0893 1.00000
9 -17.9017 1.00000
10 -17.6537 1.00000
11 -17.4533 1.00000
12 -16.9879 1.00000
13 -14.4401 1.00000
14 -14.2064 1.00000
15 -13.6019 1.00000
16 -13.4737 1.00000
17 -12.7386 1.00000
18 -12.6652 1.00000
19 -12.5980 1.00000
20 -12.5663 1.00000
21 -12.5145 1.00000
22 -12.3756 1.00000
23 -12.2441 1.00000
24 -12.1230 1.00000
25 -11.8767 1.00000
26 -10.9046 1.00000
27 -10.5188 1.00770
28 -10.2401 0.92786
29 -10.1394 0.59633
30 -9.9137 -0.02653
31 -9.6365 -0.00179
32 -9.5703 -0.00039
33 -9.5317 -0.00014
34 -9.3966 -0.00000
35 -9.3476 -0.00000
36 -9.3336 -0.00000
37 -9.1587 -0.00000
38 -9.0701 -0.00000
39 -8.9251 -0.00000
40 -8.8580 -0.00000
41 -8.7194 -0.00000
42 -7.9443 -0.00000
43 -7.6609 -0.00000
44 -7.1776 -0.00000
45 0.2861 0.00000
46 0.5575 0.00000
47 0.6624 0.00000
48 0.7084 0.00000
49 0.9253 0.00000
50 1.0582 0.00000
51 1.1396 0.00000
52 1.1955 0.00000
53 1.2922 0.00000
54 1.3506 0.00000
55 1.5254 0.00000
56 1.5580 0.00000
57 1.5984 0.00000
58 1.6607 0.00000
59 1.7493 0.00000
60 1.7611 0.00000
61 1.7831 0.00000
62 1.8189 0.00000
63 1.8330 0.00000
64 1.9528 0.00000
65 2.0006 0.00000
66 2.0337 0.00000
67 2.0839 0.00000
68 2.1442 0.00000
69 2.2276 0.00000
70 2.2555 0.00000
71 2.3235 0.00000
72 2.3919 0.00000
73 2.4507 0.00000
74 2.5241 0.00000
75 2.5548 0.00000
76 2.6077 0.00000
77 2.6828 0.00000
78 2.7915 0.00000
79 2.8097 0.00000
80 2.8864 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
14.118 16.956 -0.004 -0.001 -0.006 -0.017 -0.004 -0.034
16.956 20.366 -0.005 -0.001 -0.008 -0.020 -0.005 -0.041
-0.004 -0.005 -7.610 0.031 0.098 -10.620 0.048 0.154
-0.001 -0.001 0.031 -7.512 -0.000 0.048 -10.465 -0.001
-0.006 -0.008 0.098 -0.000 -7.353 0.154 -0.001 -10.211
-0.017 -0.020 -10.620 0.048 0.154 -14.182 0.075 0.240
-0.004 -0.005 0.048 -10.465 -0.001 0.075 -13.938 -0.002
-0.034 -0.041 0.154 -0.001 -10.211 0.240 -0.002 -13.539
pseudopotential strength for first ion, spin component: 2
14.404 17.307 -0.002 -0.001 -0.005 -0.009 -0.004 -0.014
17.307 20.797 -0.003 -0.001 -0.006 -0.012 -0.004 -0.018
-0.002 -0.003 -7.647 -0.004 -0.020 -10.664 -0.008 -0.034
-0.001 -0.001 -0.004 -7.726 0.021 -0.008 -10.793 0.034
-0.005 -0.006 -0.020 0.021 -7.736 -0.034 0.034 -10.813
-0.009 -0.012 -10.664 -0.008 -0.034 -14.233 -0.015 -0.058
-0.004 -0.004 -0.008 -10.793 0.034 -0.015 -14.440 0.053
-0.014 -0.018 -0.034 0.034 -10.813 -0.058 0.053 -14.476
total augmentation occupancy for first ion, spin component: 1
160.810 ******* 0.718 1.450 0.777 0.477 -1.186 0.388
******* 109.397 -0.343 -1.121 -0.207 -0.513 0.947 -0.462
0.718 -0.343 1.343 -0.003 0.406 -0.824 0.119 -0.269
1.450 -1.121 -0.003 1.993 -0.022 0.070 -0.653 -0.191
0.777 -0.207 0.406 -0.022 1.665 -0.328 -0.158 -0.956
0.477 -0.513 -0.824 0.070 -0.328 0.681 -0.079 0.276
-1.186 0.947 0.119 -0.653 -0.158 -0.079 0.414 0.198
0.388 -0.462 -0.269 -0.191 -0.956 0.276 0.198 0.792
total augmentation occupancy for first ion, spin component: 2
156.548 ******* 0.256 1.272 -0.141 0.581 -1.143 0.620
******* 108.970 -0.201 -1.093 0.092 -0.545 0.938 -0.536
0.256 -0.201 1.249 -0.325 0.401 -0.806 0.166 -0.256
1.272 -1.093 -0.325 -0.090 0.587 0.122 -0.361 -0.262
-0.141 0.092 0.401 0.587 1.265 -0.320 -0.239 -0.881
0.581 -0.545 -0.806 0.122 -0.320 0.677 -0.087 0.272
-1.143 0.938 0.166 -0.361 -0.239 -0.087 0.373 0.207
0.620 -0.536 -0.256 -0.262 -0.881 0.272 0.207 0.776
------------------------ 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 2870.56870 1005.81483 1694.13435 -1105.99024 167.63908 173.51978
Hartree 2198.75585 1203.68707 1687.49749 -590.87055 14.29968 44.48773
E(xc) -338.45049 -339.06887 -338.18058 -0.43526 0.08316 0.07339
Local -5732.44811 -2937.36468 -4120.49497 1635.56532 -146.79385 -194.26832
n-local 53085.06239 57350.70869 63518.19117 3365.17203 6263.15651 5090.29415
augment 5.09463 2.62501 3.47395 0.77515 0.70930 1.43609
Kinetic 2258.85113 2224.70247 2217.12392 54.50509 -4.15961 7.45541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 54353.7825659 58517.4529924 64668.0938193 3358.7215496 6294.9342557 5122.9982216
in kB 19352.0884949 20834.5192431 23024.3897537 1195.8372277 2241.2446574 1823.9892472
external PRESSURE = 21070.3324972 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
-----------------------------------------------------------------------------------------------
0.730E+02 0.502E+02 0.121E+02 -.490E+02 -.411E+02 -.779E+01 -.146E+05 0.291E+04 -.211E+05 -.252E+02 -.838E+01 -.350E+01
-.167E+02 -.165E+02 -.432E+02 0.246E+02 0.249E+02 0.652E+02 -.109E+03 -.181E+02 -.312E+02 -.465E+01 -.356E+01 -.878E+01
-.349E+02 -.334E+01 0.296E+02 0.528E+02 0.596E+01 -.462E+02 0.378E+03 -.268E+03 -.288E+03 -.834E+01 -.117E+01 0.630E+01
0.701E+02 0.111E+02 0.236E+02 -.890E+02 -.170E+02 -.280E+02 -.135E+03 -.597E+03 0.151E+04 0.965E+01 0.207E+01 0.487E+01
0.193E+02 -.653E+02 0.236E+02 -.244E+02 0.813E+02 -.278E+02 -.376E+03 -.178E+04 -.141E+04 0.587E+01 -.644E+01 0.640E+01
-.140E+00 0.190E+01 0.714E+02 0.373E+00 -.387E+01 -.924E+02 0.379E+03 -.333E+03 -.123E+04 0.342E+01 0.295E+00 0.104E+02
0.481E+02 0.339E+00 -.484E+02 -.639E+02 -.600E+01 0.685E+02 0.148E+03 0.177E+03 -.228E+03 0.854E+01 0.247E+01 -.966E+01
0.203E+02 -.607E+02 -.154E+02 -.221E+02 0.828E+02 0.195E+02 0.326E+03 -.451E+03 -.121E+03 0.484E+01 -.994E+01 -.362E+01
0.599E+02 -.511E+01 0.245E+02 -.784E+02 0.519E+00 -.405E+02 0.325E+03 -.815E+01 0.610E+03 0.106E+02 0.188E+01 0.546E+01
-.234E+02 -.334E+01 0.646E+02 0.313E+02 0.802E+01 -.920E+02 0.153E+03 0.137E+03 -.363E+03 -.369E+01 -.579E+00 0.161E+02
-.170E+02 0.600E+02 0.239E+02 0.233E+02 -.851E+02 -.275E+02 -.361E+03 0.604E+03 -.159E+03 -.226E+01 0.139E+02 0.604E+01
0.331E+02 0.209E+02 0.350E+02 -.557E+02 -.256E+02 -.451E+02 -.428E+03 -.110E+03 0.183E+02 0.982E+01 0.504E+01 0.930E+01
-.283E+02 0.548E+02 -.161E+02 0.364E+02 -.825E+02 0.235E+02 0.221E+03 -.360E+00 0.906E+02 -.557E+01 0.143E+02 -.383E+01
-.438E+02 0.140E+02 0.414E+02 0.563E+02 -.175E+02 -.639E+02 0.184E+03 0.150E+03 -.280E+03 -.957E+01 0.460E+01 0.994E+01
-.537E+02 -.134E+02 -.295E+02 0.738E+02 0.208E+02 0.432E+02 -.296E+01 -.607E+02 0.430E+02 -.124E+02 -.488E+00 -.684E+01
0.229E+02 -.559E+02 0.820E+01 -.433E+02 0.776E+02 -.165E+02 -.803E+03 0.494E+03 0.565E+02 0.109E+02 -.135E+02 0.407E+01
-.165E+02 -.411E+02 -.412E+02 0.187E+02 0.544E+02 0.669E+02 0.314E+03 0.180E+03 -.165E+03 0.835E+00 -.102E+02 -.133E+02
-.321E+02 -.397E+02 0.202E+02 0.485E+02 0.515E+02 -.405E+02 -.279E+03 -.494E+03 0.272E+02 -.541E+01 -.100E+02 0.103E+02
-.134E+02 -.471E+02 -.219E+01 0.981E+01 0.812E+02 -.823E+01 0.113E+04 -.203E+03 0.322E+03 -.138E+01 -.192E+02 0.379E+01
-.130E+02 -.186E+02 -.459E+02 0.120E+02 0.222E+02 0.844E+02 0.192E+03 -.538E+03 -.768E+03 -.169E+01 -.344E+01 -.216E+02
-.490E+02 -.200E+02 -.786E+01 0.861E+02 0.237E+02 0.528E+01 -.615E+03 0.278E+02 -.221E+03 -.211E+02 -.374E+01 0.854E-01
0.175E+01 0.110E+02 -.647E+02 -.661E+01 -.147E+02 0.924E+02 -.125E+03 0.238E+03 0.174E+03 0.509E+01 0.439E+01 -.157E+02
0.191E+02 0.604E+02 -.593E+01 -.317E+02 -.867E+02 0.252E+01 0.496E+03 0.795E+02 -.116E+03 0.860E+01 0.154E+02 -.632E+00
0.807E+01 0.528E+02 -.790E+02 -.264E+02 -.725E+02 0.101E+03 -.403E+04 0.147E+05 -.249E+04 0.222E+02 0.214E+02 -.200E+02
0.128E+03 -.734E+02 0.189E+03 -.154E+03 0.714E+02 -.202E+03 0.356E+04 -.606E+04 0.136E+05 0.285E+02 -.224E+01 0.266E+02
0.215E+03 -.109E+03 -.614E+02 -.224E+03 0.956E+02 0.729E+02 -.102E+05 0.657E+04 0.721E+04 0.192E+02 0.604E+01 -.116E+02
-.115E+02 0.979E+02 0.181E+03 0.501E+01 -.121E+03 -.223E+03 -.513E+04 -.614E+04 -.248E+04 0.500E+01 0.230E+02 0.421E+02
-.198E+03 0.997E+02 -.136E+02 0.221E+03 -.116E+03 0.165E+02 -.283E+04 0.535E+04 0.206E+04 -.277E+02 0.222E+02 -.418E+01
-.344E+02 -.150E+03 -.149E+02 0.121E+02 0.175E+03 0.190E+02 -.193E+04 -.192E+04 0.522E+04 0.188E+02 -.257E+02 -.131E+01
-.852E+02 -.107E+03 -.787E+02 0.110E+03 0.118E+03 0.861E+02 0.328E+04 -.524E+04 -.944E+03 -.227E+02 -.136E+02 -.116E+02
-.281E+02 -.609E+02 -.740E+02 0.281E+02 0.351E+02 0.757E+02 -.316E+04 -.495E+04 -.197E+04 -.704E+00 0.184E+02 -.381E+01
-.432E+02 -.395E+02 -.452E+02 0.529E+01 0.350E+02 0.483E+02 0.271E+04 0.720E+04 0.705E+04 0.320E+02 0.573E+01 -.389E+01
0.861E+01 0.164E+03 0.931E+02 -.465E+02 -.165E+03 -.151E+03 0.198E+05 -.160E+05 -.126E+05 0.440E+02 -.112E+00 0.477E+02
0.539E+02 0.955E+02 -.209E+03 -.116E+03 -.142E+03 0.220E+03 0.539E+05 -.150E+05 0.142E+05 0.490E+02 0.297E+02 -.175E+02
-.143E+03 -.142E+03 0.132E+03 0.191E+03 0.164E+03 -.167E+03 -.680E+03 -.273E+05 -.103E+04 -.279E+02 -.146E+01 0.380E+02
-.516E+01 0.172E+03 -.129E+03 -.156E+02 -.232E+03 0.169E+03 0.578E+04 -.491E+04 -.780E+04 0.252E+01 0.521E+02 -.315E+02
-----------------------------------------------------------------------------------------------
-.109E+03 -.106E+03 -.533E+02 0.586E-13 0.000E+00 -.568E-13 0.475E+05 -.535E+05 -.357E+04 0.119E+03 0.109E+03 0.546E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.77753 6.04556 8.85528 -15914.372867 4395.299119 -20970.561944
16.14338 6.43490 9.74315 -1424.928906 1473.898448 81.180524
16.57777 6.18003 8.20319 -931.871375 1220.364063 -198.851084
2.88609 7.79247 5.46627 -1463.158470 885.930780 1605.820374
3.94487 9.23463 5.57159 -1694.080281 -278.543708 -1306.667357
4.30908 7.94307 4.39655 -936.584051 1152.875446 -1141.142812
2.06064 8.32297 9.85524 -1178.207064 1661.158686 -118.078024
2.88850 9.64875 8.99284 -989.805961 1048.477403 -21.189449
1.98577 8.40238 8.07290 -1001.758673 1476.250401 698.590838
8.27220 6.55125 4.41068 -1162.027077 1628.308153 -275.370480
8.22442 5.18961 5.57097 -1676.304671 2079.879204 -57.377711
6.77748 6.23065 5.34729 -1759.294615 1377.581876 116.709270
10.40258 4.10708 8.59705 -1095.134358 1473.406818 193.289800
10.51795 5.24540 7.22386 -1132.329721 1637.907997 -192.951190
10.90981 5.80229 8.88053 -1314.266160 1433.378087 148.993756
4.81377 10.41709 7.57397 -2131.869803 1989.469139 151.474066
5.93728 10.05416 8.89487 -1002.447647 1670.117385 -52.951105
6.46775 9.89311 7.20307 -1586.836519 995.351734 116.304130
8.69307 9.31371 8.38390 -189.451716 1299.022594 414.472948
8.86348 8.37133 9.88725 -1129.332748 948.860344 -652.235852
10.12353 8.29316 8.63465 -1918.446719 1514.776375 -124.719770
6.34028 6.74780 9.62178 -1443.499828 1725.774104 284.818028
6.02989 5.72175 8.22282 -826.670042 1555.695400 -21.286257
6.37296 6.73047 8.51739 -5343.078840 16168.139902 -2392.043582
3.93064 8.14232 5.41051 2245.044462 -4576.444282 13666.938568
2.63320 8.57495 8.95049 -11481.335798 8053.633247 7313.819409
7.88077 6.22293 5.38551 -6446.032819 -4650.680905 -2382.031859
10.24041 5.15164 8.28551 -4150.092098 6841.996293 2154.935204
5.62137 9.73910 7.88876 -3251.397695 -436.557364 5317.127996
9.03722 8.35595 8.80024 1964.653288 -3757.683657 -849.124387
8.16886 6.90049 8.01532 -4482.251541 -3472.087022 -1876.270570
5.09567 7.93703 7.89640 1385.669471 8689.202971 7144.034115
4.74424 7.44422 6.34539 18453.935136 -14545.081131 -12464.882406
3.79081 7.75044 8.91425 52547.012517 -13494.585867 14305.918240
8.36087 7.12548 6.38075 -1979.501907 -25756.674648 -925.524758
8.86099 5.46673 8.49842 4440.055095 -3428.417384 -7691.166671
-----------------------------------------------------------------------------------
total drift: 47485.419146 -53535.925253 -3568.717444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3537176.7834148863 eV
energy without entropy= -3537176.7479678495 energy(sigma->0) = -3537176.77159921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 1.092 0.020 2.034
2 0.118 0.004 0.000 0.122
3 0.137 0.003 0.000 0.140
4 0.127 0.003 0.000 0.130
5 0.116 0.003 0.000 0.119
6 0.109 0.002 0.000 0.111
7 0.101 0.002 0.000 0.103
8 0.096 0.002 0.000 0.098
9 0.083 0.002 0.000 0.085
10 0.106 0.002 0.000 0.108
11 0.095 0.002 0.000 0.097
12 0.103 0.002 0.000 0.105
13 0.085 0.002 0.000 0.086
14 0.099 0.002 0.000 0.101
15 0.098 0.002 0.000 0.101
16 0.101 0.002 0.000 0.103
17 0.099 0.002 0.000 0.101
18 0.084 0.001 0.000 0.085
19 0.062 0.001 0.000 0.063
20 0.061 0.001 0.000 0.063
21 0.078 0.002 0.000 0.079
22 0.117 0.002 0.000 0.119
23 0.102 0.002 0.000 0.104
24 0.605 0.847 0.029 1.481
25 0.753 1.134 0.043 1.931
26 0.608 0.936 0.045 1.589
27 0.616 0.963 0.037 1.616
28 0.615 0.915 0.044 1.573
29 0.585 0.726 0.023 1.335
30 0.628 0.419 0.019 1.067
31 0.618 0.619 0.334 1.571
32 0.613 0.731 0.337 1.681
33 1.374 1.951 0.033 3.358
34 1.532 2.298 0.038 3.868
35 1.265 1.820 0.030 3.115
36 1.285 2.144 0.026 3.455
--------------------------------------------------
tot 14.19 16.64 1.06 31.90
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.033 0.226 0.008 0.201
2 -0.008 0.001 0.000 -0.006
3 0.005 0.000 0.000 0.006
4 0.012 0.001 0.000 0.013
5 -0.001 0.001 0.000 0.000
6 -0.000 0.000 0.000 0.000
7 0.020 0.000 0.000 0.020
8 0.016 0.001 0.000 0.016
9 0.002 0.000 0.000 0.002
10 0.000 0.000 0.000 0.001
11 -0.004 0.000 0.000 -0.004
12 -0.001 0.000 0.000 -0.000
13 0.009 0.000 0.000 0.009
14 0.022 0.000 0.000 0.023
15 0.010 0.001 0.000 0.010
16 0.011 0.000 0.000 0.011
17 -0.026 -0.000 0.000 -0.025
18 0.003 0.000 0.000 0.003
19 0.027 0.001 0.000 0.028
20 0.029 0.000 0.000 0.030
21 0.012 0.001 0.000 0.013
22 -0.016 -0.000 0.000 -0.016
23 -0.022 0.001 0.000 -0.021
24 -0.072 0.047 0.021 -0.005
25 0.071 -0.016 0.023 0.079
26 -0.066 0.109 0.027 0.070
27 -0.064 -0.086 0.018 -0.133
28 -0.052 0.137 0.026 0.111
29 -0.098 0.050 0.015 -0.032
30 -0.060 0.271 0.017 0.229
31 0.094 0.154 0.178 0.427
32 0.076 0.290 0.183 0.550
33 0.106 0.115 0.025 0.245
34 0.244 -0.060 0.031 0.215
35 0.001 -0.101 0.021 -0.079
36 -0.009 -0.288 0.019 -0.278
--------------------------------------------------
tot 0.24 0.86 0.61 1.71
total amount of memory used by VASP MPI-rank0 541229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. 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): 407.099
User time (sec): 381.423
System time (sec): 25.676
Elapsed time (sec): 411.186
Maximum memory used (kb): 1568908.
Average memory used (kb): N/A
Minor page faults: 374504
Major page faults: 0
Voluntary context switches: 22094