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 12:53:04
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- 3 1.04 2 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 0.546 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 1.10
23 0.301 0.381 0.548- 24 1.10
24 0.318 0.449 0.568- 23 1.10 22 1.10 32 1.86 31 1.88
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 8 1.10 9 1.10 34 1.42
27 0.394 0.415 0.359- 10 1.10 11 1.10 12 1.10 35 1.43
28 0.512 0.343 0.552- 13 1.10 14 1.10 15 1.11 36 1.42
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 0.409 0.460 0.534- 36 1.66 35 1.66 30 1.87 24 1.88
32 0.255 0.529 0.526- 34 1.66 33 1.66 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 1.66
35 0.418 0.475 0.425- 27 1.43 31 1.66
36 0.443 0.365 0.567- 28 1.42 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)
0.788936020 0.402952350 0.590148800
0.807246930 0.429055330 0.649669830
0.828873090 0.411993350 0.546948020
0.144282440 0.519494350 0.364386770
0.197205980 0.615661100 0.371452430
0.215445230 0.529583990 0.293091670
0.103004990 0.554898550 0.657003570
0.144401780 0.643267180 0.599523860
0.099274310 0.560182810 0.538192470
0.413604700 0.436751350 0.294028090
0.411241310 0.345941550 0.371345850
0.338842180 0.415351080 0.356442230
0.520180840 0.274073170 0.573109090
0.525888770 0.349682750 0.481544730
0.545507650 0.386691840 0.592050290
0.240695330 0.694480690 0.504939990
0.296851640 0.670277670 0.593015800
0.323392280 0.659551640 0.480217810
0.434622620 0.620994360 0.558830280
0.443117830 0.557977220 0.659209720
0.506208430 0.552713340 0.575653970
0.317018020 0.449874830 0.641407470
0.301476780 0.381494280 0.548214580
0.318469290 0.448710850 0.567829660
0.196547380 0.542823590 0.360745100
0.131700260 0.571658780 0.596701190
0.394030100 0.414780060 0.358946920
0.511875250 0.343335350 0.552445700
0.281051130 0.649227790 0.525924340
0.451883020 0.557157060 0.586731010
0.408513530 0.459704780 0.534450140
0.254691510 0.529178090 0.526405210
0.237206050 0.496296360 0.423045690
0.189537130 0.516712890 0.594253160
0.418067110 0.475117410 0.425356190
0.443365140 0.364679120 0.566647980
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)
0.78893602 0.40295235 0.59014880
0.80724693 0.42905533 0.64966983
0.82887309 0.41199335 0.54694802
0.14428244 0.51949435 0.36438677
0.19720598 0.61566110 0.37145243
0.21544523 0.52958399 0.29309167
0.10300499 0.55489855 0.65700357
0.14440178 0.64326718 0.59952386
0.09927431 0.56018281 0.53819247
0.41360470 0.43675135 0.29402809
0.41124131 0.34594155 0.37134585
0.33884218 0.41535108 0.35644223
0.52018084 0.27407317 0.57310909
0.52588877 0.34968275 0.48154473
0.54550765 0.38669184 0.59205029
0.24069533 0.69448069 0.50493999
0.29685164 0.67027767 0.59301580
0.32339228 0.65955164 0.48021781
0.43462262 0.62099436 0.55883028
0.44311783 0.55797722 0.65920972
0.50620843 0.55271334 0.57565397
0.31701802 0.44987483 0.64140747
0.30147678 0.38149428 0.54821458
0.31846929 0.44871085 0.56782966
0.19654738 0.54282359 0.36074510
0.13170026 0.57165878 0.59670119
0.39403010 0.41478006 0.35894692
0.51187525 0.34333535 0.55244570
0.28105113 0.64922779 0.52592434
0.45188302 0.55715706 0.58673101
0.40851353 0.45970478 0.53445014
0.25469151 0.52917809 0.52640521
0.23720605 0.49629636 0.42304569
0.18953713 0.51671289 0.59425316
0.41806711 0.47511741 0.42535619
0.44336514 0.36467912 0.56664798
position of ions in cartesian coordinates (Angst):
15.77872040 6.04428525 8.85223200
16.14493860 6.43582995 9.74504745
16.57746180 6.17990025 8.20422030
2.88564880 7.79241525 5.46580155
3.94411960 9.23491650 5.57178645
4.30890460 7.94375985 4.39637505
2.06009980 8.32347825 9.85505355
2.88803560 9.64900770 8.99285790
1.98548620 8.40274215 8.07288705
8.27209400 6.55127025 4.41042135
8.22482620 5.18912325 5.57018775
6.77684360 6.23026620 5.34663345
10.40361680 4.11109755 8.59663635
10.51777540 5.24524125 7.22317095
10.91015300 5.80037760 8.88075435
4.81390660 10.41721035 7.57409985
5.93703280 10.05416505 8.89523700
6.46784560 9.89327460 7.20326715
8.69245240 9.31491540 8.38245420
8.86235660 8.36965830 9.88814580
10.12416860 8.29070010 8.63480955
6.34036040 6.74812245 9.62111205
6.02953560 5.72241420 8.22321870
6.36938580 6.73066275 8.51744490
3.93094760 8.14235385 5.41117650
2.63400520 8.57488170 8.95051785
7.88060200 6.22170090 5.38420380
10.23750500 5.15003025 8.28668550
5.62102260 9.73841685 7.88886510
9.03766040 8.35735590 8.80096515
8.17027060 6.89557170 8.01675210
5.09383020 7.93767135 7.89607815
4.74412100 7.44444540 6.34568535
3.79074260 7.75069335 8.91379740
8.36134220 7.12676115 6.38034285
8.86730280 5.47018680 8.49971970
--------------------------------------------------------------------------------------------------------
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 541232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. 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 2545
Maximum index for augmentation-charges 2254 (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) : 0.6221573E+03 (-0.2139529E+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 = 5570.93920944
-Hartree energ DENC = -8135.87614892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04861475
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00185169
eigenvalues EBANDS = -610.11108269
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.15734348 eV
energy without entropy = 622.15919517 energy(sigma->0) = 622.15796071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5427200E+03 (-0.4885988E+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 = 5570.93920944
-Hartree energ DENC = -8135.87614892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04861475
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01712257
eigenvalues EBANDS = -1152.85008345
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.43731699 eV
energy without entropy = 79.42019441 energy(sigma->0) = 79.43160946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2270830E+03 (-0.2254179E+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 = 5570.93920944
-Hartree energ DENC = -8135.87614892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04861475
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00253867
eigenvalues EBANDS = -1379.91343305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.64569386 eV
energy without entropy = -147.64315518 energy(sigma->0) = -147.64484763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2161736E+02 (-0.2146801E+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 = 5570.93920944
-Hartree energ DENC = -8135.87614892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04861475
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01420698
eigenvalues EBANDS = -1401.54754025
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.26305541 eV
energy without entropy = -169.27726239 energy(sigma->0) = -169.26779107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4664669E+00 (-0.4652806E+00)
number of electron 87.0000052 magnetization 30.9695110
augmentation part 4.2651255 magnetization 30.1111924
Broyden mixing:
rms(total) = 0.41830E+01 rms(broyden)= 0.41805E+01
rms(prec ) = 0.43558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8135.87614892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.04861475
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01470734
eigenvalues EBANDS = -1402.01450746
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.72952226 eV
energy without entropy = -169.74422960 energy(sigma->0) = -169.73442471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9857678E+02 (-0.2410049E+02)
number of electron 87.0000047 magnetization 26.4597802
augmentation part 3.8646580 magnetization 25.1567186
Broyden mixing:
rms(total) = 0.20298E+01 rms(broyden)= 0.20288E+01
rms(prec ) = 0.21140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8338.47733697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.68889742
PAW double counting = 4238.76578163 -4218.29286754
entropy T*S EENTRO = 0.01663009
eigenvalues EBANDS = -1195.22130104
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.15274517 eV
energy without entropy = -71.16937526 energy(sigma->0) = -71.15828853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.5028630E+02 (-0.4063206E+01)
number of electron 87.0000045 magnetization 22.4642273
augmentation part 3.5876827 magnetization 21.2298186
Broyden mixing:
rms(total) = 0.12849E+01 rms(broyden)= 0.12846E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
1.0473 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8443.46841868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.73121289
PAW double counting = 5749.76732799 -5730.03695997
entropy T*S EENTRO = 0.01656475
eigenvalues EBANDS = -1103.81622265
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.43904443 eV
energy without entropy = -121.45560918 energy(sigma->0) = -121.44456601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1495001E+02 (-0.6359310E+00)
number of electron 87.0000044 magnetization 16.9126729
augmentation part 3.5730289 magnetization 15.7529455
Broyden mixing:
rms(total) = 0.82363E+00 rms(broyden)= 0.82356E+00
rms(prec ) = 0.84741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
1.7129 1.1161 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8482.96319186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.84726936
PAW double counting = 6658.34796092 -6638.49260779
entropy T*S EENTRO = 0.01880582
eigenvalues EBANDS = -1070.51474171
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.38905402 eV
energy without entropy = -136.40785984 energy(sigma->0) = -136.39532263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2881936E+02 (-0.1246614E+01)
number of electron 87.0000044 magnetization 13.7587782
augmentation part 3.5871713 magnetization 12.6588686
Broyden mixing:
rms(total) = 0.40796E+00 rms(broyden)= 0.40780E+00
rms(prec ) = 0.41807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.2068 1.3148 0.7631 0.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8519.67627056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.48078025
PAW double counting = 7482.26734260 -7462.24351581
entropy T*S EENTRO = 0.02619900
eigenvalues EBANDS = -1042.43039913
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.20841239 eV
energy without entropy = -165.23461139 energy(sigma->0) = -165.21714539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1163113E+02 (-0.5640452E+00)
number of electron 87.0000044 magnetization 10.3182296
augmentation part 3.5594705 magnetization 9.2408474
Broyden mixing:
rms(total) = 0.31016E+00 rms(broyden)= 0.31004E+00
rms(prec ) = 0.31887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
1.9069 1.9069 0.8364 0.8364 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8534.10783403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.84861964
PAW double counting = 7638.00183571 -7617.93110715
entropy T*S EENTRO = 0.03220920
eigenvalues EBANDS = -1032.05072113
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.83954652 eV
energy without entropy = -176.87175572 energy(sigma->0) = -176.85028292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6955935E+01 (-0.3442207E+00)
number of electron 87.0000044 magnetization 6.4560178
augmentation part 3.5359285 magnetization 5.4252580
Broyden mixing:
rms(total) = 0.20991E+00 rms(broyden)= 0.20983E+00
rms(prec ) = 0.21544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
2.5841 2.5841 1.1561 0.8794 0.7069 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8535.97261401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.50815656
PAW double counting = 7541.70508085 -7521.56001210
entropy T*S EENTRO = 0.03014032
eigenvalues EBANDS = -1031.87368467
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.79548180 eV
energy without entropy = -183.82562212 energy(sigma->0) = -183.80552858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4470063E+01 (-0.2286633E+00)
number of electron 87.0000102 magnetization 5.0399238
augmentation part 3.5286432 magnetization 4.0704343
Broyden mixing:
rms(total) = 0.13884E+00 rms(broyden)= 0.13869E+00
rms(prec ) = 0.14375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
3.0391 2.4888 1.2263 0.7756 0.7756 0.6361 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.49999436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80338983
PAW double counting = 7459.96126802 -7439.73010102
entropy T*S EENTRO = 0.02859153
eigenvalues EBANDS = -1031.19615050
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.26554525 eV
energy without entropy = -188.29413678 energy(sigma->0) = -188.27507576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1085147E+01 (-0.2430921E-01)
number of electron 87.0000043 magnetization 3.3473870
augmentation part 3.5270786 magnetization 2.3750373
Broyden mixing:
rms(total) = 0.90284E-01 rms(broyden)= 0.90261E-01
rms(prec ) = 0.93979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
4.2830 2.2873 1.3591 0.8517 0.8517 0.8447 0.6205 0.7471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8538.73083848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85764143
PAW double counting = 7434.45951724 -7414.22752395
entropy T*S EENTRO = 0.03423031
eigenvalues EBANDS = -1030.11116991
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.35069212 eV
energy without entropy = -189.38492242 energy(sigma->0) = -189.36210222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1078491E+01 (-0.2357487E-01)
number of electron 87.0000044 magnetization 2.7486368
augmentation part 3.5312900 magnetization 1.8048393
Broyden mixing:
rms(total) = 0.70106E-01 rms(broyden)= 0.69982E-01
rms(prec ) = 0.74694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
4.6336 2.0997 1.7724 0.9538 0.9538 0.7276 0.7276 0.6174 0.6871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8538.45430430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.74731003
PAW double counting = 7392.51361017 -7372.27583837
entropy T*S EENTRO = 0.03281936
eigenvalues EBANDS = -1030.36023104
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.42918291 eV
energy without entropy = -190.46200227 energy(sigma->0) = -190.44012269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3337320E+00 (-0.4692838E-02)
number of electron 87.0000043 magnetization 1.9210000
augmentation part 3.5305813 magnetization 0.9983364
Broyden mixing:
rms(total) = 0.43348E-01 rms(broyden)= 0.43289E-01
rms(prec ) = 0.45743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
5.3752 1.9955 1.9955 1.1082 0.9603 0.9603 0.7294 0.7294 0.6206 0.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8539.03486223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.44151463
PAW double counting = 7389.90964726 -7369.68542675
entropy T*S EENTRO = 0.03464570
eigenvalues EBANDS = -1029.79588475
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.76291489 eV
energy without entropy = -190.79756059 energy(sigma->0) = -190.77446346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5947800E+00 (-0.4121591E-02)
number of electron 87.0000043 magnetization 1.4262546
augmentation part 3.5278113 magnetization 0.5159212
Broyden mixing:
rms(total) = 0.29140E-01 rms(broyden)= 0.29112E-01
rms(prec ) = 0.31059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
5.8649 2.3475 2.3475 1.3163 1.1143 0.7107 0.7107 0.8727 0.7814 0.6255
0.6606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8538.58354277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.79635150
PAW double counting = 7372.18373097 -7351.96441343
entropy T*S EENTRO = 0.03486866
eigenvalues EBANDS = -1030.19214103
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.35769485 eV
energy without entropy = -191.39256352 energy(sigma->0) = -191.36931774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3743289E+00 (-0.1628797E-02)
number of electron 87.0000043 magnetization 1.2042422
augmentation part 3.5254133 magnetization 0.3063188
Broyden mixing:
rms(total) = 0.15765E-01 rms(broyden)= 0.15720E-01
rms(prec ) = 0.17028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
6.3147 2.5383 2.5383 1.3961 0.9780 0.9780 0.7009 0.7009 0.9189 0.7603
0.6326 0.6326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8538.51303273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43878659
PAW double counting = 7381.53176577 -7361.31775493
entropy T*S EENTRO = 0.03502865
eigenvalues EBANDS = -1030.27426831
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.73202372 eV
energy without entropy = -191.76705237 energy(sigma->0) = -191.74369993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1911493E+00 (-0.4649718E-03)
number of electron 87.0000043 magnetization 1.0613658
augmentation part 3.5269087 magnetization 0.1703829
Broyden mixing:
rms(total) = 0.92262E-02 rms(broyden)= 0.92137E-02
rms(prec ) = 0.10136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
6.6498 2.9328 2.3658 1.3336 1.3336 1.3642 0.6992 0.6992 0.8592 0.8592
0.7155 0.6217 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.93040098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.21889642
PAW double counting = 7382.31784696 -7362.10044300
entropy T*S EENTRO = 0.03513205
eigenvalues EBANDS = -1030.83165574
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.92317305 eV
energy without entropy = -191.95830510 energy(sigma->0) = -191.93488373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1381425E+00 (-0.3827165E-03)
number of electron 87.0000043 magnetization 1.0188907
augmentation part 3.5282626 magnetization 0.1303606
Broyden mixing:
rms(total) = 0.60381E-02 rms(broyden)= 0.60276E-02
rms(prec ) = 0.67376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
6.8477 3.4704 2.1047 2.1047 1.4187 0.9498 0.9498 0.6969 0.6969 0.8500
0.8500 0.6214 0.6553 0.6553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.30567494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.05487714
PAW double counting = 7386.02362657 -7365.80167191
entropy T*S EENTRO = 0.03511720
eigenvalues EBANDS = -1031.43504089
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06131559 eV
energy without entropy = -192.09643278 energy(sigma->0) = -192.07302132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6209314E-01 (-0.1718485E-03)
number of electron 87.0000043 magnetization 1.0052819
augmentation part 3.5274818 magnetization 0.1167391
Broyden mixing:
rms(total) = 0.29077E-02 rms(broyden)= 0.29052E-02
rms(prec ) = 0.34914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
6.9549 3.7214 2.2200 2.2200 1.4510 1.0269 1.0269 0.7012 0.7012 0.9159
0.9159 0.7427 0.6884 0.6239 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.21588677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99782188
PAW double counting = 7390.74258152 -7370.52075518
entropy T*S EENTRO = 0.03512650
eigenvalues EBANDS = -1031.52974792
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12340873 eV
energy without entropy = -192.15853523 energy(sigma->0) = -192.13511756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1129927E-01 (-0.1224240E-03)
number of electron 87.0000043 magnetization 1.0004442
augmentation part 3.5267631 magnetization 0.1113959
Broyden mixing:
rms(total) = 0.16025E-02 rms(broyden)= 0.15989E-02
rms(prec ) = 0.20795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
7.0032 3.8570 2.3339 2.3339 1.3551 1.0233 1.0233 0.7027 0.7027 0.9516
0.9516 0.8277 0.8277 0.6701 0.6228 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.14330809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98730310
PAW double counting = 7391.51011539 -7371.28873193
entropy T*S EENTRO = 0.03515028
eigenvalues EBANDS = -1031.60268800
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13470800 eV
energy without entropy = -192.16985828 energy(sigma->0) = -192.14642476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2776319E-02 (-0.9666970E-04)
number of electron 87.0000043 magnetization 0.9988608
augmentation part 3.5268376 magnetization 0.1091260
Broyden mixing:
rms(total) = 0.10291E-02 rms(broyden)= 0.10281E-02
rms(prec ) = 0.14393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
7.0248 4.0012 2.4017 2.4017 1.5102 1.5102 0.9946 0.9946 0.7017 0.7017
0.9571 0.8773 0.8773 0.7346 0.6573 0.6205 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.03897497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98091950
PAW double counting = 7390.80481432 -7370.58320535
entropy T*S EENTRO = 0.03516215
eigenvalues EBANDS = -1031.70365123
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13748432 eV
energy without entropy = -192.17264647 energy(sigma->0) = -192.14920504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1064042E-02 (-0.9588936E-04)
number of electron 87.0000043 magnetization 0.9984483
augmentation part 3.5269640 magnetization 0.1080723
Broyden mixing:
rms(total) = 0.53305E-03 rms(broyden)= 0.53151E-03
rms(prec ) = 0.85959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
7.0395 4.1474 2.4876 2.4876 1.6310 1.6310 1.0234 1.0234 1.0473 0.7023
0.7023 0.8418 0.8418 0.8438 0.7159 0.6587 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.95299708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97786969
PAW double counting = 7390.26918132 -7370.04777142
entropy T*S EENTRO = 0.03516773
eigenvalues EBANDS = -1031.78744986
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13854836 eV
energy without entropy = -192.17371609 energy(sigma->0) = -192.15027094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2148961E-03 (-0.9103140E-04)
number of electron 87.0000043 magnetization 0.9991613
augmentation part 3.5269927 magnetization 0.1084752
Broyden mixing:
rms(total) = 0.38605E-03 rms(broyden)= 0.38517E-03
rms(prec ) = 0.64102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
7.0395 4.2412 2.5490 2.5490 1.7668 1.7668 1.0352 1.0352 0.7019 0.7019
1.1039 1.0238 0.8950 0.8950 0.7667 0.6773 0.6536 0.6168 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.91036541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97644540
PAW double counting = 7389.96433875 -7369.74304306
entropy T*S EENTRO = 0.03517064
eigenvalues EBANDS = -1031.82876082
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13876326 eV
energy without entropy = -192.17393390 energy(sigma->0) = -192.15048680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4253253E-03 (-0.9122673E-04)
number of electron 87.0000043 magnetization 0.9997897
augmentation part 3.5269941 magnetization 0.1087918
Broyden mixing:
rms(total) = 0.26239E-03 rms(broyden)= 0.26114E-03
rms(prec ) = 0.40475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
7.0390 4.3880 2.8412 2.3901 2.3901 1.5819 1.2645 1.2645 1.0255 1.0255
0.7021 0.7021 0.8783 0.8783 0.8402 0.7476 0.6758 0.6433 0.6169 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86670013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97485486
PAW double counting = 7389.64976573 -7369.42864948
entropy T*S EENTRO = 0.03517461
eigenvalues EBANDS = -1031.87108542
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13918858 eV
energy without entropy = -192.17436319 energy(sigma->0) = -192.15091345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2915877E-03 (-0.9013663E-04)
number of electron 87.0000043 magnetization 0.9998369
augmentation part 3.5269956 magnetization 0.1087970
Broyden mixing:
rms(total) = 0.19253E-03 rms(broyden)= 0.19199E-03
rms(prec ) = 0.27603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
7.0427 4.5063 3.0977 2.4454 2.4454 1.4682 1.4682 1.0265 1.0265 0.7021
0.7021 1.0552 1.0552 1.0370 0.8460 0.8460 0.7291 0.6666 0.6135 0.6259
0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.85026369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97424176
PAW double counting = 7389.64236984 -7369.42132030
entropy T*S EENTRO = 0.03517565
eigenvalues EBANDS = -1031.88713468
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13948017 eV
energy without entropy = -192.17465582 energy(sigma->0) = -192.15120538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1882239E-03 (-0.8977003E-04)
number of electron 87.0000043 magnetization 0.9999281
augmentation part 3.5270016 magnetization 0.1089897
Broyden mixing:
rms(total) = 0.11794E-03 rms(broyden)= 0.11772E-03
rms(prec ) = 0.17554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
7.0407 4.8601 3.5995 2.5102 2.5102 1.7463 1.7463 1.2211 1.2211 1.0216
1.0216 0.7021 0.7021 0.8916 0.8916 0.9068 0.8248 0.7158 0.6672 0.6214
0.6214 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.84392999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97361045
PAW double counting = 7389.71343367 -7369.49235930
entropy T*S EENTRO = 0.03517514
eigenvalues EBANDS = -1031.89304961
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13966839 eV
energy without entropy = -192.17484353 energy(sigma->0) = -192.15139344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1103657E-03 (-0.8956595E-04)
number of electron 87.0000043 magnetization 0.9999652
augmentation part 3.5269991 magnetization 0.1091113
Broyden mixing:
rms(total) = 0.87906E-04 rms(broyden)= 0.87759E-04
rms(prec ) = 0.11936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
7.0384 5.4379 3.9701 2.5513 2.5513 1.8068 1.8068 1.2369 1.2369 1.0209
1.0209 0.7021 0.7021 0.9702 0.9702 0.8746 0.8746 0.7656 0.7093 0.6494
0.6232 0.6232 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.84302596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97317764
PAW double counting = 7389.78771553 -7369.56662332
entropy T*S EENTRO = 0.03517641
eigenvalues EBANDS = -1031.89365031
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13977876 eV
energy without entropy = -192.17495517 energy(sigma->0) = -192.15150423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1276310E-04 (-0.8942965E-04)
number of electron 87.0000043 magnetization 0.9999796
augmentation part 3.5269965 magnetization 0.1091469
Broyden mixing:
rms(total) = 0.50558E-04 rms(broyden)= 0.50474E-04
rms(prec ) = 0.77984E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
7.0279 6.2370 4.1270 2.5594 2.5594 2.0367 1.4956 1.4956 1.5391 1.0250
1.0250 0.7021 0.7021 1.0387 1.0387 0.9240 0.8558 0.8558 0.7422 0.6925
0.6516 0.6218 0.6218 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.84660610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97316398
PAW double counting = 7389.81561391 -7369.59451613
entropy T*S EENTRO = 0.03517772
eigenvalues EBANDS = -1031.89007616
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13979152 eV
energy without entropy = -192.17496924 energy(sigma->0) = -192.15151743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1079909E-04 (-0.8940292E-04)
number of electron 87.0000043 magnetization 0.9999691
augmentation part 3.5269932 magnetization 0.1091571
Broyden mixing:
rms(total) = 0.39999E-04 rms(broyden)= 0.39869E-04
rms(prec ) = 0.56837E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
6.9381 6.9381 4.1973 2.5520 2.5520 2.2331 1.5899 1.5899 1.2958 1.0234
1.0234 1.1345 1.1345 0.7021 0.7021 0.8935 0.8935 0.8919 0.7975 0.7287
0.6902 0.6274 0.6274 0.6283 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.85310001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97321343
PAW double counting = 7389.82588671 -7369.60479355
entropy T*S EENTRO = 0.03517818
eigenvalues EBANDS = -1031.88363834
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13980232 eV
energy without entropy = -192.17498051 energy(sigma->0) = -192.15152838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.5770789E-05 (-0.8937122E-04)
number of electron 87.0000043 magnetization 0.9999639
augmentation part 3.5269935 magnetization 0.1091588
Broyden mixing:
rms(total) = 0.35442E-04 rms(broyden)= 0.35405E-04
rms(prec ) = 0.47291E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
7.0014 7.0014 4.2262 2.5579 2.5579 2.3124 1.6279 1.6279 1.1899 1.1899
1.2132 1.0369 1.0369 0.7021 0.7021 0.9510 0.9510 0.8519 0.8519 0.7786
0.7392 0.6584 0.6387 0.6209 0.6209 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.85718067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97324795
PAW double counting = 7389.82239129 -7369.60130213
entropy T*S EENTRO = 0.03517773
eigenvalues EBANDS = -1031.87959351
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13980809 eV
energy without entropy = -192.17498583 energy(sigma->0) = -192.15153400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6618327E-05 (-0.8937419E-04)
number of electron 87.0000043 magnetization 0.9999554
augmentation part 3.5269934 magnetization 0.1091522
Broyden mixing:
rms(total) = 0.17950E-04 rms(broyden)= 0.17906E-04
rms(prec ) = 0.27611E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
7.0984 7.0984 4.2682 2.7433 2.4910 2.4910 1.8284 1.8284 1.3531 1.3531
1.0284 1.0284 1.1611 1.1611 0.7021 0.7021 0.8871 0.8871 0.8937 0.8937
0.7329 0.7329 0.6577 0.6293 0.6195 0.6195 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86142078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97330736
PAW double counting = 7389.81438837 -7369.59330191
entropy T*S EENTRO = 0.03517733
eigenvalues EBANDS = -1031.87541632
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13981471 eV
energy without entropy = -192.17499204 energy(sigma->0) = -192.15154049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6645461E-05 (-0.8935107E-04)
number of electron 87.0000043 magnetization 0.9999487
augmentation part 3.5269940 magnetization 0.1091454
Broyden mixing:
rms(total) = 0.20015E-04 rms(broyden)= 0.19983E-04
rms(prec ) = 0.23989E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
7.2670 7.0763 4.3198 3.0997 2.5473 2.5473 1.8523 1.8523 1.2325 1.2325
1.1758 1.1758 1.0300 1.0300 0.7021 0.7021 0.9371 0.9371 0.8908 0.8167
0.8167 0.7724 0.6713 0.6713 0.6402 0.6138 0.6138 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86607239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97335842
PAW double counting = 7389.79498758 -7369.57390118
entropy T*S EENTRO = 0.03517738
eigenvalues EBANDS = -1031.87082241
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13982136 eV
energy without entropy = -192.17499874 energy(sigma->0) = -192.15154715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1578179E-05 (-0.8935722E-04)
number of electron 87.0000043 magnetization 0.9999484
augmentation part 3.5269948 magnetization 0.1091462
Broyden mixing:
rms(total) = 0.20077E-04 rms(broyden)= 0.20071E-04
rms(prec ) = 0.22701E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
7.2907 7.0689 4.3311 3.1426 2.5598 2.5598 1.8280 1.8280 1.3357 1.3357
1.0286 1.0286 1.0150 1.0150 0.7021 0.7021 0.9401 0.9401 0.9429 0.8220
0.8220 0.7925 0.6898 0.6898 0.6443 0.6120 0.6120 0.6160 0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86771024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97337559
PAW double counting = 7389.79283507 -7369.57174465
entropy T*S EENTRO = 0.03517754
eigenvalues EBANDS = -1031.86920749
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13982293 eV
energy without entropy = -192.17500048 energy(sigma->0) = -192.15154878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4896849E-03 (-0.5786253E-03)
number of electron 87.0000043 magnetization 0.9999480
augmentation part 3.5269771 magnetization 0.1091631
Broyden mixing:
rms(total) = 0.21955E-02 rms(broyden)= 0.21949E-02
rms(prec ) = 0.21982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
7.3175 7.0632 4.3521 3.2652 2.5587 2.5587 1.8044 1.8044 1.3863 1.3863
1.0624 1.0624 1.0228 1.0228 0.7021 0.7021 0.9904 0.9904 0.9201 0.8704
0.8704 0.8029 0.7085 0.7085 0.6327 0.6261 0.6261 0.6148 0.5838 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86801799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97337828
PAW double counting = 7389.79490760 -7369.57381469
entropy T*S EENTRO = 0.03517763
eigenvalues EBANDS = -1031.86939470
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14031262 eV
energy without entropy = -192.17549025 energy(sigma->0) = -192.15203850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.6819777E-05 (-0.5648540E-04)
number of electron 87.0000043 magnetization 0.9999431
augmentation part 3.5270080 magnetization 0.1091275
Broyden mixing:
rms(total) = 0.17452E-03 rms(broyden)= 0.17017E-03
rms(prec ) = 0.17114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
7.3228 7.0612 4.3552 3.2895 2.5563 2.5563 1.8063 1.8063 1.3875 1.3875
1.0648 1.0648 1.0227 1.0227 0.7021 0.7021 0.9880 0.9880 0.9176 0.8695
0.8695 0.8036 0.7101 0.7101 0.6337 0.6337 0.6160 0.6160 0.5852 0.0087
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86833699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97338216
PAW double counting = 7389.79724135 -7369.57614732
entropy T*S EENTRO = 0.03517768
eigenvalues EBANDS = -1031.86907393
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14030580 eV
energy without entropy = -192.17548348 energy(sigma->0) = -192.15203169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.8188384E-05 ( 0.3923132E-03)
number of electron 87.0000043 magnetization 0.9999427
augmentation part 3.5270011 magnetization 0.1091349
Broyden mixing:
rms(total) = 0.11175E-03 rms(broyden)= 0.11131E-03
rms(prec ) = 0.11199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
7.3218 7.0613 4.3554 3.2930 2.5543 2.5543 1.8044 1.8044 1.3892 1.3892
1.0633 1.0633 1.0227 1.0227 0.7021 0.7021 0.9911 0.9911 0.9186 0.8701
0.8701 0.8043 0.7105 0.7105 0.6336 0.6336 0.6160 0.6160 0.5867 0.0193
0.0193 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86859667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97338623
PAW double counting = 7389.80266655 -7369.58157295
entropy T*S EENTRO = 0.03517768
eigenvalues EBANDS = -1031.86882607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14031399 eV
energy without entropy = -192.17549167 energy(sigma->0) = -192.15203988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3708562E+03 (-0.3631598E+03)
number of electron 87.0355831 magnetization 0.9995569
augmentation part 3.0584640 magnetization 1.4391700
Broyden mixing:
rms(total) = 0.53006E+01 rms(broyden)= 0.52994E+01
rms(prec ) = 0.53197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
7.3222 7.0613 4.3560 3.2952 2.5566 2.5566 1.8082 1.8082 1.3880 1.3880
1.0635 1.0635 1.0227 1.0227 0.7021 0.7021 0.9868 0.9868 0.9274 0.8676
0.8676 0.8045 0.7092 0.7092 0.6349 0.6349 0.6158 0.6158 0.5868 0.0199
0.0199 0.0000 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.86873378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97339359
PAW double counting = 7389.80781703 -7369.58672150
entropy T*S EENTRO = -0.02788137
eigenvalues EBANDS = -1402.66179235
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -562.99646714 eV
energy without entropy = -562.96858577 energy(sigma->0) = -562.98717335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1890113E+04 (-0.2407124E+04)
number of electron 87.1746159 magnetization 0.9994532
augmentation part 3.0125521 magnetization 1.1691735
Broyden mixing:
rms(total) = 0.17743E+01 rms(broyden)= 0.17711E+01
rms(prec ) = 0.18641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
7.3257 7.0605 4.3567 3.2940 2.5580 2.5580 1.8079 1.8079 1.3885 1.3885
1.0654 1.0654 1.0227 1.0227 0.7021 0.7021 0.9873 0.9873 0.9121 0.8692
0.8692 0.8094 0.7101 0.7101 0.6352 0.6352 0.6157 0.6157 0.5873 0.0191
0.0191 0.0000 0.0000 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.83178466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.11349072
PAW double counting = 7391.08541676 -7370.86410902
entropy T*S EENTRO = -0.02257500
eigenvalues EBANDS = -3292.95764232
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2453.10975226 eV
energy without entropy = -2453.08717726 energy(sigma->0) = -2453.10222726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7385073E+04 (-0.9237342E+04)
number of electron 87.6267349 magnetization 0.9910978
augmentation part 1.8708479 magnetization 18.1072410
Broyden mixing:
rms(total) = 0.21102E+02 rms(broyden)= 0.21101E+02
rms(prec ) = 0.21193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
7.3266 7.0609 4.3565 3.2943 2.5601 2.5601 1.8095 1.8095 1.3884 1.3884
1.0621 1.0621 1.0226 1.0226 0.7021 0.7021 0.9879 0.9879 0.8704 0.8704
0.9031 0.8121 0.7095 0.7095 0.6359 0.6359 0.6157 0.6157 0.5876 0.0209
0.0209 0.0020 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.29574891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.16212992
PAW double counting = 7391.57694554 -7371.35353868
entropy T*S EENTRO = 0.01918023
eigenvalues EBANDS = -10678.65907863
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9838.18265929 eV
energy without entropy = -9838.20183951 energy(sigma->0) = -9838.18905270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6027750E+04 (-0.6757497E+04)
number of electron 87.6999677 magnetization 0.9890086
augmentation part 1.4282060 magnetization 24.1823575
Broyden mixing:
rms(total) = 0.27352E+02 rms(broyden)= 0.27351E+02
rms(prec ) = 0.27454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
7.3265 7.0614 4.3564 3.2928 2.5617 2.5617 1.8095 1.8095 1.3891 1.3891
1.0634 1.0634 1.0227 1.0227 0.7021 0.7021 0.9886 0.9886 0.8707 0.8707
0.8986 0.8124 0.7089 0.7089 0.6365 0.6365 0.6160 0.6160 0.5873 0.0227
0.0227 0.0020 0.0003 0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.37941932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.75013414
PAW double counting = 7395.75606624 -7375.53225862
entropy T*S EENTRO = 0.02483470
eigenvalues EBANDS = -16706.91974853
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15865.93294015 eV
energy without entropy = -15865.95777485 energy(sigma->0) = -15865.94121838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3044511E+05 (-0.3517103E+05)
number of electron 88.0860476 magnetization 0.9883846
augmentation part 1.0662509 magnetization 40.5575027
Broyden mixing:
rms(total) = 0.36004E+02 rms(broyden)= 0.36004E+02
rms(prec ) = 0.36176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
7.3277 7.0616 4.3565 3.2936 2.5625 2.5625 1.8099 1.8099 1.3894 1.3894
1.0644 1.0644 1.0227 1.0227 0.7021 0.7021 0.9889 0.9889 0.8708 0.8708
0.8945 0.8134 0.7088 0.7088 0.6367 0.6367 0.6159 0.6159 0.5871 0.0244
0.0244 0.0020 0.0003 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.39450175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.03373148
PAW double counting = 7396.81511778 -7376.59106998
entropy T*S EENTRO = -0.03187600
eigenvalues EBANDS = -47152.23808124
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46311.03922846 eV
energy without entropy = -46311.00735246 energy(sigma->0) = -46311.02860313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5216521E+06 (-0.5636906E+06)
number of electron 87.7279495 magnetization 0.9908290
augmentation part 0.8418300 magnetization 35.9980441
Broyden mixing:
rms(total) = 0.52671E+02 rms(broyden)= 0.52671E+02
rms(prec ) = 0.52795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
7.3265 7.0622 4.3560 3.2930 2.5623 2.5623 1.8096 1.8096 1.3889 1.3889
1.0637 1.0637 1.0227 1.0227 0.9910 0.9910 0.7021 0.7021 0.8726 0.8726
0.8878 0.8171 0.7095 0.7095 0.6369 0.6369 0.6162 0.6162 0.5875 0.0209
0.0209 0.0020 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.38474357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.21189432
PAW double counting = 7397.07370054 -7376.84967390
entropy T*S EENTRO = 0.00052715
eigenvalues EBANDS = -568804.51588453
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567963.09672874 eV
energy without entropy = -567963.09725590 energy(sigma->0) = -567963.09690446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4997873E+06 (-0.6616021E+05)
number of electron 87.8548590 magnetization 0.9914199
augmentation part 0.8546124 magnetization 38.7105887
Broyden mixing:
rms(total) = 0.63638E+02 rms(broyden)= 0.63638E+02
rms(prec ) = 0.63749E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
7.3265 7.0622 4.3560 3.2930 2.5624 2.5624 1.8096 1.8096 1.3889 1.3889
1.0637 1.0637 1.0227 1.0227 0.9909 0.9909 0.7021 0.7021 0.8726 0.8726
0.8879 0.8172 0.7095 0.7095 0.6369 0.6369 0.6162 0.6162 0.5875 0.0209
0.0209 0.0020 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.47033112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.96759854
PAW double counting = 7397.74717696 -7377.52329738
entropy T*S EENTRO = -0.03465088
eigenvalues EBANDS = -69016.81867619
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68175.76472882 eV
energy without entropy = -68175.73007794 energy(sigma->0) = -68175.75317853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7088137E+06 (-0.7698451E+06)
number of electron 88.6244975 magnetization 0.9937506
augmentation part 1.0005853 magnetization 31.6751029
Broyden mixing:
rms(total) = 0.83956E+02 rms(broyden)= 0.83956E+02
rms(prec ) = 0.84025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
7.3262 7.0624 4.3559 3.2931 2.5623 2.5623 1.8095 1.8095 1.3891 1.3891
1.0632 1.0632 1.0227 1.0227 0.9912 0.9912 0.7021 0.7021 0.8727 0.8727
0.8868 0.8176 0.7095 0.7095 0.6369 0.6369 0.6163 0.6163 0.5875 0.0211
0.0211 0.0020 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.49194087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.07339962
PAW double counting = 7398.18282027 -7377.95911770
entropy T*S EENTRO = -0.01035693
eigenvalues EBANDS = -777830.63637185
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776989.47411622 eV
energy without entropy = -776989.46375929 energy(sigma->0) = -776989.47066391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5952613E+06 (-0.1761613E+06)
number of electron 87.5507360 magnetization 0.9882277
augmentation part 0.6089063 magnetization 38.9645870
Broyden mixing:
rms(total) = 0.13251E+03 rms(broyden)= 0.13251E+03
rms(prec ) = 0.13257E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
7.3284 7.0617 4.3571 3.2969 2.5622 2.5622 1.8105 1.8105 1.3882 1.3882
1.0624 1.0624 1.0226 1.0226 0.9910 0.9910 0.7021 0.7021 0.8721 0.8721
0.8892 0.8158 0.7097 0.7097 0.6372 0.6372 0.6160 0.6160 0.5884 0.0207
0.0207 0.0020 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.54949064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.50986755
PAW double counting = 7398.24123798 -7378.01775060
entropy T*S EENTRO = -0.03814061
eigenvalues EBANDS = -182569.66670613
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181728.15353120 eV
energy without entropy = -181728.11539059 energy(sigma->0) = -181728.14081766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2226546E+05 (-0.2036718E+06)
number of electron 87.7303694 magnetization 1.0213222
augmentation part 0.2502804 magnetization 42.6883436
Broyden mixing:
rms(total) = 0.19933E+03 rms(broyden)= 0.19933E+03
rms(prec ) = 0.19937E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
7.3342 7.0632 4.3590 3.3056 2.5609 2.5609 1.8105 1.8105 1.3988 1.3988
1.0768 1.0768 1.0226 1.0226 0.9957 0.9957 0.7021 0.7021 0.8742 0.8742
0.8781 0.8153 0.7131 0.7131 0.6400 0.6400 0.6145 0.6145 0.5884 0.0230
0.0230 0.0020 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8536.60364615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.11482927
PAW double counting = 7396.43841314 -7376.21565515
entropy T*S EENTRO = 0.02007166
eigenvalues EBANDS = -204834.73674954
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203993.61528552 eV
energy without entropy = -203993.63535718 energy(sigma->0) = -203993.62197607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1032241E+06 (-0.6234782E+05)
number of electron 87.9287245 magnetization 1.0661232
augmentation part 0.8574197 magnetization 32.8066027
Broyden mixing:
rms(total) = 0.14107E+03 rms(broyden)= 0.14107E+03
rms(prec ) = 0.14112E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
7.3351 7.0634 4.3591 3.3067 2.5605 2.5605 1.8111 1.8111 1.3984 1.3984
1.0794 1.0794 1.0226 1.0226 0.9960 0.9960 0.7021 0.7021 0.8752 0.8752
0.8758 0.8169 0.7138 0.7138 0.6406 0.6406 0.6142 0.6142 0.5889 0.0216
0.0216 0.0020 0.0005 0.0005 0.0002 0.0003 0.0003 0.0002 0.0002 0.0001
0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8537.87596865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.27515709
PAW double counting = 7399.16917078 -7378.94518145
entropy T*S EENTRO = 0.02681651
eigenvalues EBANDS = -101609.50772988
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100769.49028435 eV
energy without entropy = -100769.51710086 energy(sigma->0) = -100769.49922318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3976853E+06 (-0.4974667E+06)
number of electron 89.1563523 magnetization 1.0540990
augmentation part 1.2234395 magnetization 24.1260396
Broyden mixing:
rms(total) = 0.12056E+03 rms(broyden)= 0.12056E+03
rms(prec ) = 0.12059E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
7.3342 7.0636 4.3591 3.3069 2.5598 2.5598 1.8085 1.8085 1.3999 1.3999
1.0805 1.0805 1.0226 1.0226 0.9984 0.9984 0.7021 0.7021 0.8757 0.8757
0.8732 0.8169 0.7139 0.7139 0.6397 0.6397 0.6143 0.6143 0.5893 0.0227
0.0227 0.0020 0.0012 0.0012 0.0005 0.0004 0.0004 0.0003 0.0002 0.0002
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8540.07181249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.40640383
PAW double counting = 7397.17330016 -7376.95601194
entropy T*S EENTRO = -0.02966836
eigenvalues EBANDS = -499292.65180061
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498454.76213815 eV
energy without entropy = -498454.73246979 energy(sigma->0) = -498454.75224870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.3401284E+06 (-0.1540830E+06)
number of electron 88.4549994 magnetization 1.0071932
augmentation part 1.5930575 magnetization 19.0887252
Broyden mixing:
rms(total) = 0.71298E+02 rms(broyden)= 0.71298E+02
rms(prec ) = 0.71337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
7.3138 6.9936 4.2874 3.3054 2.6960 2.0786 1.4450 1.4450 1.0992 1.0992
1.0242 1.0242 1.0558 1.0558 0.7057 0.7057 0.9805 0.8112 0.7270 0.6954
0.6377 0.6377 0.6102 0.5904 0.0210 0.0210 0.0036 0.0029 0.0018 0.0018
0.0007 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8540.40820006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.07230205
PAW double counting = 7409.77656459 -7389.56181196
entropy T*S EENTRO = -0.01210886
eigenvalues EBANDS = -159164.61852612
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158326.38432911 eV
energy without entropy = -158326.37222025 energy(sigma->0) = -158326.38029282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.7109810E+05 (-0.8602256E+05)
number of electron 88.8348666 magnetization 1.3660826
augmentation part 2.0549946 magnetization 15.8238208
Broyden mixing:
rms(total) = 0.50526E+02 rms(broyden)= 0.50526E+02
rms(prec ) = 0.50560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
7.3141 6.9927 4.2873 3.3026 2.7009 2.0736 1.4444 1.4444 1.0993 1.0993
1.0245 1.0245 0.7056 0.7056 1.0570 1.0570 0.9775 0.8165 0.7168 0.7042
0.6375 0.6375 0.6114 0.5907 0.0208 0.0208 0.0055 0.0049 0.0049 0.0016
0.0016 0.0007 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8538.39974478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.40245331
PAW double counting = 7443.84046127 -7423.64173412
entropy T*S EENTRO = 0.00710915
eigenvalues EBANDS = -88067.86390902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87228.28791293 eV
energy without entropy = -87228.29502209 energy(sigma->0) = -87228.29028265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.2483477E+05 (-0.6222310E+05)
number of electron 89.6724160 magnetization 1.4856451
augmentation part 1.8352689 magnetization 17.6609617
Broyden mixing:
rms(total) = 0.64132E+02 rms(broyden)= 0.64132E+02
rms(prec ) = 0.64161E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
7.3185 6.9924 4.2890 3.3117 2.6967 2.0619 1.4480 1.4480 1.1094 1.1094
1.0243 1.0243 1.0645 1.0645 0.7057 0.7057 0.9692 0.8091 0.7236 0.6990
0.6346 0.6346 0.6125 0.5906 0.0271 0.0271 0.0143 0.0106 0.0063 0.0063
0.0019 0.0015 0.0007 0.0004 0.0004 0.0003 0.0002 0.0002 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8543.33794590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.64234486
PAW double counting = 7366.76595106 -7346.53552959
entropy T*S EENTRO = -0.01398450
eigenvalues EBANDS = -63228.40354289
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62393.51525572 eV
energy without entropy = -62393.50127122 energy(sigma->0) = -62393.51059422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.4608262E+05 (-0.1523012E+05)
number of electron 89.0658129 magnetization 0.7368402
augmentation part 1.7873817 magnetization 21.2898318
Broyden mixing:
rms(total) = 0.47028E+02 rms(broyden)= 0.47028E+02
rms(prec ) = 0.47078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
7.3181 6.9921 4.2884 3.3102 2.6963 2.0647 1.4495 1.4495 1.1092 1.1092
1.0245 1.0245 1.0662 1.0662 0.7058 0.7058 0.9707 0.8049 0.7255 0.6970
0.6351 0.6351 0.6126 0.5910 0.0281 0.0281 0.0140 0.0140 0.0111 0.0060
0.0060 0.0020 0.0015 0.0006 0.0004 0.0004 0.0003 0.0002 0.0002 0.0001
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8540.74977231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.07105167
PAW double counting = 7432.21851319 -7411.93300670
entropy T*S EENTRO = 0.00739142
eigenvalues EBANDS = -17148.87887983
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16310.89725130 eV
energy without entropy = -16310.90464272 energy(sigma->0) = -16310.89971511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8393294E+05 (-0.3642907E+05)
number of electron 88.5014736 magnetization 0.7354114
augmentation part 1.3519803 magnetization 30.8838836
Broyden mixing:
rms(total) = 0.67414E+02 rms(broyden)= 0.67414E+02
rms(prec ) = 0.67477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
7.3188 6.9919 4.2887 3.3106 2.6959 2.0642 1.4495 1.4495 1.1094 1.1094
1.0245 1.0245 1.0667 1.0667 0.7058 0.7058 0.9703 0.8049 0.7235 0.6980
0.6347 0.6347 0.6117 0.5905 0.0321 0.0321 0.0247 0.0247 0.0186 0.0124
0.0067 0.0067 0.0017 0.0017 0.0007 0.0004 0.0004 0.0003 0.0002 0.0002
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8512.50359100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.95252348
PAW double counting = 7534.24674064 -7513.96036857
entropy T*S EENTRO = -0.02972711
eigenvalues EBANDS = -101108.90873458
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100243.83570589 eV
energy without entropy = -100243.80597878 energy(sigma->0) = -100243.82579685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7456798E+06 (-0.2019931E+06)
number of electron 87.7881880 magnetization 0.2695217
augmentation part 0.2839112 magnetization 54.3542783
Broyden mixing:
rms(total) = 0.12651E+03 rms(broyden)= 0.12651E+03
rms(prec ) = 0.12658E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
7.3133 5.2019 3.5706 2.8789 2.0895 1.2023 1.2023 1.3132 1.3132 1.1819
1.1819 0.8544 0.8544 0.7453 0.7031 0.6648 0.5903 0.6167 0.6336 0.0305
0.0305 0.0182 0.0182 0.0143 0.0120 0.0084 0.0071 0.0071 0.0031 0.0010
0.0008 0.0004 0.0004 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8514.01486129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.74657221
PAW double counting = 7531.80616050 -7511.52553947
entropy T*S EENTRO = -0.05202745
eigenvalues EBANDS = -846787.00027384
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845923.67251808 eV
energy without entropy = -845923.62049064 energy(sigma->0) = -845923.65517560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.3053648E+06 (-0.4887585E+06)
number of electron 87.3830444 magnetization 0.4511462
augmentation part -0.1347465 magnetization 58.6415601
Broyden mixing:
rms(total) = 0.17352E+03 rms(broyden)= 0.17352E+03
rms(prec ) = 0.17359E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
7.3134 5.2019 3.5712 2.8789 2.0896 1.2018 1.2018 1.3130 1.3130 1.1826
1.1826 0.8543 0.8543 0.7451 0.7043 0.6655 0.5903 0.6167 0.6327 0.0309
0.0309 0.0194 0.0194 0.0148 0.0122 0.0074 0.0074 0.0029 0.0029 0.0025
0.0007 0.0007 0.0006 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8519.54949327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.97876151
PAW double counting = 7536.20394791 -7515.90245869
entropy T*S EENTRO = 0.00852498
eigenvalues EBANDS = -541416.99506621
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540558.88833252 eV
energy without entropy = -540558.89685750 energy(sigma->0) = -540558.89117418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1458155E+06 (-0.3949411E+06)
number of electron 88.1954980 magnetization 0.0732174
augmentation part 0.2258906 magnetization 45.9271194
Broyden mixing:
rms(total) = 0.16025E+03 rms(broyden)= 0.16025E+03
rms(prec ) = 0.16030E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
7.3142 5.2019 3.5679 2.8785 2.0951 1.2049 1.2049 1.3136 1.3136 1.1835
1.1835 0.8537 0.8537 0.7440 0.6944 0.6724 0.6377 0.5905 0.6135 0.0370
0.0370 0.0308 0.0308 0.0255 0.0192 0.0119 0.0096 0.0096 0.0061 0.0061
0.0022 0.0013 0.0006 0.0004 0.0004 0.0003 0.0001 0.0001 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8524.22040077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.01004048
PAW double counting = 7533.11988130 -7512.79735106
entropy T*S EENTRO = -0.04787677
eigenvalues EBANDS = -395596.81071451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394743.37897009 eV
energy without entropy = -394743.33109332 energy(sigma->0) = -394743.36301117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1223457E+07 (-0.1468150E+07)
number of electron 87.6558372 magnetization -0.0589545
augmentation part 0.6105451 magnetization 33.6145724
Broyden mixing:
rms(total) = 0.17546E+03 rms(broyden)= 0.17546E+03
rms(prec ) = 0.17551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
7.3173 5.2011 3.5714 2.8817 2.0941 1.2045 1.2045 1.3079 1.3079 1.1838
1.1838 0.8595 0.8595 0.7577 0.7029 0.6625 0.6383 0.5923 0.6133 0.0370
0.0370 0.0337 0.0337 0.0238 0.0199 0.0152 0.0122 0.0099 0.0099 0.0069
0.0069 0.0017 0.0017 0.0007 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8505.55567794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90518335
PAW double counting = 7581.44685826 -7561.12422823
entropy T*S EENTRO = -0.01003803
eigenvalues EBANDS = -1619072.23376680
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1618200.20421815 eV
energy without entropy = -1618200.19418012 energy(sigma->0) = -1618200.20087214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1883142E+06 (-0.1228433E+07)
number of electron 88.1076155 magnetization -0.0547140
augmentation part 0.5290015 magnetization 32.2902823
Broyden mixing:
rms(total) = 0.16724E+03 rms(broyden)= 0.16724E+03
rms(prec ) = 0.16728E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
7.3164 5.2012 3.5753 2.8817 2.0937 1.2031 1.2031 1.3080 1.3080 1.1867
1.1867 0.8606 0.8606 0.7575 0.7027 0.6660 0.6384 0.5927 0.6133 0.0334
0.0334 0.0363 0.0363 0.0274 0.0177 0.0109 0.0109 0.0117 0.0079 0.0079
0.0072 0.0072 0.0021 0.0013 0.0007 0.0004 0.0004 0.0003 0.0001 0.0001
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8502.85115484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.70311896
PAW double counting = 7569.75526064 -7549.41283351
entropy T*S EENTRO = 0.01088474
eigenvalues EBANDS = -1430760.61086645
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1429886.03813922 eV
energy without entropy = -1429886.04902396 energy(sigma->0) = -1429886.04176746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4947843E+06 (-0.1905135E+07)
number of electron 87.7703203 magnetization 1.1934171
augmentation part 0.9223429 magnetization 23.3306361
Broyden mixing:
rms(total) = 0.15370E+03 rms(broyden)= 0.15370E+03
rms(prec ) = 0.15373E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
6.8890 3.2336 2.5863 1.4553 1.1223 1.1223 1.0339 1.0339 0.8371 0.8371
0.8398 0.6954 0.6197 0.5926 0.0396 0.0396 0.0274 0.0274 0.0254 0.0214
0.0120 0.0120 0.0116 0.0083 0.0083 0.0072 0.0072 0.0024 0.0024 0.0008
0.0006 0.0004 0.0004 0.0003 0.0001 0.0001 0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8503.37614911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.87958994
PAW double counting = 7572.11434369 -7551.77212588
entropy T*S EENTRO = 0.03223514
eigenvalues EBANDS = -1925544.61776094
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1924670.37241591 eV
energy without entropy = -1924670.40465106 energy(sigma->0) = -1924670.38316096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9948247E+06 (-0.7895567E+06)
number of electron 87.4884008 magnetization 1.2019560
augmentation part 0.8958057 magnetization 24.8707891
Broyden mixing:
rms(total) = 0.13942E+03 rms(broyden)= 0.13942E+03
rms(prec ) = 0.13945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5652
6.8896 3.2380 2.5951 1.4572 1.1235 1.1235 1.0350 1.0350 0.8372 0.8372
0.8411 0.6963 0.6194 0.5934 0.0359 0.0359 0.0297 0.0241 0.0241 0.0138
0.0138 0.0134 0.0134 0.0085 0.0085 0.0071 0.0071 0.0051 0.0039 0.0015
0.0015 0.0007 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8511.44921999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.10880350
PAW double counting = 7474.31365505 -7454.00926122
entropy T*S EENTRO = 0.00663325
eigenvalues EBANDS = -930712.02727339
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -929845.68921154 eV
energy without entropy = -929845.69584479 energy(sigma->0) = -929845.69142262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1031825E+06 (-0.4668804E+06)
number of electron 87.9613577 magnetization 1.3035306
augmentation part 1.2365388 magnetization 23.2469334
Broyden mixing:
rms(total) = 0.10546E+03 rms(broyden)= 0.10546E+03
rms(prec ) = 0.10551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
6.8925 3.2351 2.5991 1.4591 1.1235 1.1235 1.0358 1.0358 0.8449 0.8449
0.8283 0.6999 0.6211 0.5930 0.0390 0.0394 0.0394 0.0277 0.0277 0.0287
0.0163 0.0163 0.0112 0.0111 0.0084 0.0084 0.0077 0.0077 0.0036 0.0023
0.0023 0.0013 0.0006 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8514.81291267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.14669450
PAW double counting = 7409.53964946 -7389.24337933
entropy T*S EENTRO = 0.01775215
eigenvalues EBANDS = -1033891.16188882
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1033028.14663347 eV
energy without entropy = -1033028.16438562 energy(sigma->0) = -1033028.15255085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.2028018E+06 (-0.4817346E+06)
number of electron 87.3298623 magnetization 1.2858359
augmentation part 0.7561054 magnetization 34.5463209
Broyden mixing:
rms(total) = 0.11801E+03 rms(broyden)= 0.11801E+03
rms(prec ) = 0.11807E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
6.8928 3.2377 2.6000 1.4603 1.1245 1.1245 1.0356 1.0356 0.8440 0.8440
0.8292 0.7000 0.6211 0.5930 0.0384 0.0400 0.0400 0.0291 0.0258 0.0258
0.0190 0.0190 0.0131 0.0109 0.0093 0.0093 0.0085 0.0085 0.0034 0.0034
0.0020 0.0020 0.0018 0.0008 0.0005 0.0004 0.0004 0.0002 0.0002 0.0001
0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8510.47382479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.30524674
PAW double counting = 7371.63442751 -7351.37597856
entropy T*S EENTRO = 0.00776960
eigenvalues EBANDS = -831093.83981502
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830226.37472328 eV
energy without entropy = -830226.38249289 energy(sigma->0) = -830226.37731315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5451900E+06 (-0.1261755E+07)
number of electron 87.0406051 magnetization 1.2696904
augmentation part 0.0581249 magnetization 55.3661732
Broyden mixing:
rms(total) = 0.16917E+03 rms(broyden)= 0.16917E+03
rms(prec ) = 0.16924E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
6.8927 3.2424 2.6008 1.4620 1.1247 1.1247 1.0359 1.0359 0.8446 0.8446
0.8274 0.6998 0.6210 0.5929 0.0440 0.0406 0.0406 0.0333 0.0333 0.0295
0.0220 0.0220 0.0151 0.0148 0.0132 0.0132 0.0095 0.0095 0.0039 0.0044
0.0030 0.0023 0.0023 0.0011 0.0011 0.0007 0.0004 0.0004 0.0002 0.0002
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8504.89670567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20315059
PAW double counting = 7365.69283452 -7345.40577235
entropy T*S EENTRO = -0.04198854
eigenvalues EBANDS = -1376289.27245230
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1375416.35348251 eV
energy without entropy = -1375416.31149397 energy(sigma->0) = -1375416.33948633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.4785664E+06 (-0.8496313E+06)
number of electron 87.9710222 magnetization 0.8681368
augmentation part 0.2321721 magnetization 52.0651155
Broyden mixing:
rms(total) = 0.20262E+03 rms(broyden)= 0.20262E+03
rms(prec ) = 0.20267E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3210
3.6137 2.3028 1.1787 1.1787 1.0181 1.0181 0.8717 0.6735 0.5965 0.0458
0.0458 0.0402 0.0349 0.0349 0.0333 0.0200 0.0200 0.0198 0.0143 0.0138
0.0138 0.0091 0.0091 0.0086 0.0060 0.0060 0.0042 0.0033 0.0026 0.0007
0.0005 0.0005 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8505.11410143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.05633695
PAW double counting = 7363.83947808 -7343.56266636
entropy T*S EENTRO = -0.02851725
eigenvalues EBANDS = -897722.55917309
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -896850.00119186 eV
energy without entropy = -896849.97267461 energy(sigma->0) = -896849.99168611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1278264E+06 (-0.7284859E+06)
number of electron 87.2897198 magnetization 0.9134496
augmentation part 0.9215194 magnetization 35.9958434
Broyden mixing:
rms(total) = 0.19541E+03 rms(broyden)= 0.19541E+03
rms(prec ) = 0.19545E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3147
3.6267 2.3023 1.1721 1.1721 1.0219 1.0219 0.8816 0.6721 0.5968 0.0457
0.0457 0.0373 0.0339 0.0339 0.0332 0.0332 0.0299 0.0299 0.0200 0.0138
0.0138 0.0128 0.0111 0.0090 0.0090 0.0056 0.0056 0.0048 0.0027 0.0027
0.0012 0.0008 0.0004 0.0004 0.0003 0.0001 0.0001 0.0002 0.0000 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8509.16568378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.21971178
PAW double counting = 7389.52338790 -7369.24446133
entropy T*S EENTRO = 0.02161409
eigenvalues EBANDS = -769892.33104596
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -769023.60902606 eV
energy without entropy = -769023.63064015 energy(sigma->0) = -769023.61623075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5980663E+06 (-0.1226044E+07)
number of electron 87.2093136 magnetization 1.0017984
augmentation part 0.4565544 magnetization 47.5396325
Broyden mixing:
rms(total) = 0.25589E+03 rms(broyden)= 0.25589E+03
rms(prec ) = 0.25593E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3081
3.6339 2.3100 1.1663 1.1663 1.0283 1.0283 0.8797 0.6722 0.5967 0.0458
0.0458 0.0388 0.0388 0.0364 0.0364 0.0251 0.0251 0.0182 0.0186 0.0186
0.0192 0.0192 0.0121 0.0121 0.0118 0.0097 0.0097 0.0047 0.0028 0.0022
0.0022 0.0022 0.0005 0.0005 0.0005 0.0005 0.0002 0.0002 0.0001 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8509.61468541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90207033
PAW double counting = 7439.07327976 -7418.79014582
entropy T*S EENTRO = -0.01637411
eigenvalues EBANDS = -1367957.80333467
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1367089.88173868 eV
energy without entropy = -1367089.86536457 energy(sigma->0) = -1367089.87628064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3313818E+06 (-0.1032169E+07)
number of electron 87.8064598 magnetization 1.0783240
augmentation part 0.9318254 magnetization 30.7702349
Broyden mixing:
rms(total) = 0.27681E+03 rms(broyden)= 0.27681E+03
rms(prec ) = 0.27683E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3031
3.6348 2.3172 1.1627 1.1627 1.0321 1.0321 0.8785 0.6725 0.5969 0.0436
0.0436 0.0415 0.0420 0.0420 0.0403 0.0403 0.0358 0.0358 0.0294 0.0294
0.0216 0.0155 0.0155 0.0115 0.0125 0.0090 0.0090 0.0063 0.0063 0.0033
0.0026 0.0020 0.0020 0.0006 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001
0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8504.70307754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.32661656
PAW double counting = 7455.32011547 -7435.03316664
entropy T*S EENTRO = -0.04274351
eigenvalues EBANDS = -1699344.91692133
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1698471.68172575 eV
energy without entropy = -1698471.63898223 energy(sigma->0) = -1698471.66747791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5509201E+06 (-0.2241521E+07)
number of electron 88.4220298 magnetization 1.0508385
augmentation part 0.9757577 magnetization 29.3356019
Broyden mixing:
rms(total) = 0.32500E+03 rms(broyden)= 0.32500E+03
rms(prec ) = 0.32502E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
3.6363 2.3184 1.1545 1.1545 1.0495 1.0495 0.8755 0.6731 0.5969 0.0467
0.0467 0.0410 0.0410 0.0448 0.0448 0.0391 0.0391 0.0391 0.0307 0.0307
0.0232 0.0180 0.0149 0.0149 0.0121 0.0115 0.0089 0.0089 0.0064 0.0064
0.0035 0.0022 0.0022 0.0016 0.0006 0.0002 0.0003 0.0003 0.0002 0.0002
0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8508.82379230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.56057351
PAW double counting = 7464.72587894 -7444.47160823
entropy T*S EENTRO = 0.02879790
eigenvalues EBANDS = -2250261.13628942
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2249391.74898834 eV
energy without entropy = -2249391.77778624 energy(sigma->0) = -2249391.75858764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1103353E+07 (-0.1146994E+07)
number of electron 88.1480051 magnetization 1.1970681
augmentation part 1.4518120 magnetization 14.6324295
Broyden mixing:
rms(total) = 0.28490E+03 rms(broyden)= 0.28490E+03
rms(prec ) = 0.28491E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1238
1.3856 1.1840 1.1840 0.6167 0.0450 0.0450 0.0408 0.0408 0.0422 0.0422
0.0391 0.0371 0.0371 0.0323 0.0323 0.0235 0.0235 0.0157 0.0157 0.0130
0.0123 0.0088 0.0088 0.0064 0.0064 0.0031 0.0031 0.0021 0.0021 0.0019
0.0005 0.0005 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8511.31491500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.79369896
PAW double counting = 7472.70293909 -7452.42539218
entropy T*S EENTRO = -0.04763081
eigenvalues EBANDS = -1146906.00467450
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146038.92852319 eV
energy without entropy = -1146038.88089238 energy(sigma->0) = -1146038.91264625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.8555366E+06 (-0.1452488E+06)
number of electron 86.9449055 magnetization 0.9716536
augmentation part 1.6278708 magnetization 19.3224615
Broyden mixing:
rms(total) = 0.20820E+03 rms(broyden)= 0.20820E+03
rms(prec ) = 0.20822E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1211
1.3874 1.1834 1.1834 0.6167 0.0459 0.0459 0.0407 0.0407 0.0420 0.0420
0.0391 0.0368 0.0368 0.0316 0.0316 0.0256 0.0220 0.0168 0.0168 0.0128
0.0098 0.0088 0.0088 0.0074 0.0074 0.0066 0.0066 0.0044 0.0020 0.0013
0.0013 0.0008 0.0007 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8525.09496108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.70262075
PAW double counting = 7434.68188475 -7414.44144612
entropy T*S EENTRO = 0.02343622
eigenvalues EBANDS = -291355.58927639
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290502.35029063 eV
energy without entropy = -290502.37372684 energy(sigma->0) = -290502.35810270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9717116E+06 (-0.1680326E+06)
number of electron 87.7078938 magnetization 1.0528418
augmentation part 0.8536512 magnetization 34.1105618
Broyden mixing:
rms(total) = 0.22536E+03 rms(broyden)= 0.22536E+03
rms(prec ) = 0.22539E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1200
1.3862 1.1839 1.1839 0.6167 0.0466 0.0466 0.0463 0.0463 0.0410 0.0410
0.0398 0.0398 0.0391 0.0318 0.0318 0.0258 0.0258 0.0265 0.0265 0.0160
0.0160 0.0177 0.0132 0.0093 0.0093 0.0088 0.0088 0.0040 0.0040 0.0033
0.0033 0.0007 0.0006 0.0004 0.0004 0.0003 0.0001 0.0001 0.0002 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8498.73664645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.35656018
PAW double counting = 7469.01787446 -7448.90308418
entropy T*S EENTRO = -0.02925503
eigenvalues EBANDS = -1263093.98195549
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1262213.90905526 eV
energy without entropy = -1262213.87980023 energy(sigma->0) = -1262213.89930358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3534951E+06 (-0.7610662E+06)
number of electron 88.6160950 magnetization 1.0185328
augmentation part 1.1285410 magnetization 18.1014831
Broyden mixing:
rms(total) = 0.18912E+03 rms(broyden)= 0.18912E+03
rms(prec ) = 0.18914E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1194
1.3893 1.1827 1.1827 0.6169 0.0662 0.0560 0.0560 0.0509 0.0509 0.0417
0.0417 0.0397 0.0397 0.0361 0.0308 0.0287 0.0287 0.0251 0.0251 0.0250
0.0250 0.0158 0.0133 0.0108 0.0099 0.0099 0.0081 0.0081 0.0049 0.0049
0.0031 0.0031 0.0011 0.0006 0.0004 0.0004 0.0004 0.0001 0.0001 0.0002
0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8514.92915766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.11800167
PAW double counting = 7510.22596263 -7490.09512465
entropy T*S EENTRO = 0.03242117
eigenvalues EBANDS = -1616573.74330711
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1615709.02375269 eV
energy without entropy = -1615709.05617387 energy(sigma->0) = -1615709.03455975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5802133E+06 (-0.7694136E+06)
number of electron 89.0848170 magnetization 1.0883312
augmentation part 0.8059172 magnetization 25.4331186
Broyden mixing:
rms(total) = 0.21380E+03 rms(broyden)= 0.21380E+03
rms(prec ) = 0.21382E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1189
1.4041 1.1783 1.1783 0.6164 0.0671 0.0671 0.0627 0.0627 0.0517 0.0517
0.0467 0.0467 0.0464 0.0464 0.0336 0.0299 0.0299 0.0265 0.0265 0.0264
0.0167 0.0167 0.0129 0.0142 0.0142 0.0102 0.0102 0.0081 0.0079 0.0061
0.0061 0.0029 0.0029 0.0011 0.0006 0.0004 0.0004 0.0003 0.0002 0.0001
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8512.16907003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.71269783
PAW double counting = 7549.33396567 -7529.12339353
entropy T*S EENTRO = -0.04433053
eigenvalues EBANDS = -1036363.83516448
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1035495.75784382 eV
energy without entropy = -1035495.71351329 energy(sigma->0) = -1035495.74306698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2839288E+07 (-0.2729901E+07)
number of electron 88.5750139 magnetization 1.0808505
augmentation part 0.7091878 magnetization 24.2321936
Broyden mixing:
rms(total) = 0.17865E+03 rms(broyden)= 0.17865E+03
rms(prec ) = 0.17867E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0220
0.0832 0.0674 0.0674 0.0568 0.0568 0.0550 0.0505 0.0505 0.0453 0.0453
0.0335 0.0289 0.0289 0.0269 0.0269 0.0201 0.0201 0.0175 0.0175 0.0129
0.0129 0.0126 0.0097 0.0097 0.0059 0.0059 0.0048 0.0034 0.0028 0.0008
0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8508.89383800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.00880505
PAW double counting = 7525.49372009 -7505.21927400
entropy T*S EENTRO = 0.01714915
eigenvalues EBANDS = -3875655.11547008
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3874783.34145653 eV
energy without entropy = -3874783.35860569 energy(sigma->0) = -3874783.34717292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3755272E+07 (-0.4560321E+07)
number of electron 87.1596330 magnetization 1.0684838
augmentation part 0.6379761 magnetization 27.4188557
Broyden mixing:
rms(total) = 0.18562E+03 rms(broyden)= 0.18562E+03
rms(prec ) = 0.18565E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0230
0.0944 0.0773 0.0773 0.0570 0.0570 0.0588 0.0519 0.0519 0.0478 0.0478
0.0336 0.0295 0.0295 0.0273 0.0273 0.0208 0.0208 0.0205 0.0205 0.0130
0.0130 0.0127 0.0100 0.0100 0.0084 0.0051 0.0051 0.0039 0.0032 0.0032
0.0018 0.0004 0.0004 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8510.09101071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.98870444
PAW double counting = 7557.52448095 -7537.23366243
entropy T*S EENTRO = -0.02627699
eigenvalues EBANDS = -7630926.02744191
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7630055.49775540 eV
energy without entropy = -7630055.47147841 energy(sigma->0) = -7630055.48899640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3840153E+06 (-0.6816345E+07)
number of electron 87.4430019 magnetization 1.0662696
augmentation part 0.4090214 magnetization 36.5589967
Broyden mixing:
rms(total) = 0.19358E+03 rms(broyden)= 0.19358E+03
rms(prec ) = 0.19361E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0235
0.0863 0.0697 0.0697 0.0645 0.0567 0.0567 0.0561 0.0561 0.0409 0.0412
0.0363 0.0363 0.0324 0.0324 0.0280 0.0280 0.0242 0.0242 0.0274 0.0241
0.0128 0.0125 0.0125 0.0128 0.0128 0.0081 0.0081 0.0043 0.0054 0.0019
0.0019 0.0015 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8510.47776648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.89786672
PAW double counting = 7559.06681426 -7538.75465327
entropy T*S EENTRO = -0.01661610
eigenvalues EBANDS = -8014940.92677613
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8014070.84367975 eV
energy without entropy = -8014070.82706366 energy(sigma->0) = -8014070.83814105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.2254506E+07 (-0.5366627E+07)
number of electron 88.1704282 magnetization 1.0096975
augmentation part 0.3395665 magnetization 32.8080340
Broyden mixing:
rms(total) = 0.19648E+03 rms(broyden)= 0.19648E+03
rms(prec ) = 0.19651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0257
0.1211 0.0861 0.0861 0.0672 0.0672 0.0628 0.0556 0.0556 0.0446 0.0446
0.0393 0.0393 0.0364 0.0313 0.0313 0.0282 0.0282 0.0249 0.0227 0.0227
0.0153 0.0153 0.0128 0.0124 0.0124 0.0092 0.0092 0.0045 0.0045 0.0036
0.0027 0.0027 0.0018 0.0004 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8509.78978387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.95886507
PAW double counting = 7563.57995104 -7543.27663273
entropy T*S EENTRO = -0.03685571
eigenvalues EBANDS = -5760435.79887190
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5759564.99587686 eV
energy without entropy = -5759564.95902115 energy(sigma->0) = -5759564.98359162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9303296E+06 (-0.4745496E+07)
number of electron 88.1642047 magnetization 1.0757499
augmentation part 0.1391757 magnetization 48.6974831
Broyden mixing:
rms(total) = 0.21858E+03 rms(broyden)= 0.21858E+03
rms(prec ) = 0.21862E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0263
0.1201 0.0855 0.0855 0.0683 0.0683 0.0646 0.0554 0.0554 0.0514 0.0514
0.0476 0.0476 0.0364 0.0315 0.0315 0.0271 0.0271 0.0241 0.0277 0.0211
0.0189 0.0189 0.0124 0.0128 0.0128 0.0136 0.0094 0.0094 0.0053 0.0053
0.0034 0.0028 0.0022 0.0022 0.0005 0.0003 0.0003 0.0003 0.0002 0.0002
0.0001 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8513.05098288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.41326700
PAW double counting = 7588.43357701 -7567.94524059
entropy T*S EENTRO = -0.00741595
eigenvalues EBANDS = -4830103.55757852
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4829235.34692268 eV
energy without entropy = -4829235.33950673 energy(sigma->0) = -4829235.34445069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2728742E+07 (-0.1965592E+07)
number of electron 88.4277064 magnetization 1.2393738
augmentation part 0.4238621 magnetization 34.7794592
Broyden mixing:
rms(total) = 0.26799E+03 rms(broyden)= 0.26799E+03
rms(prec ) = 0.26802E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0300
0.1109 0.0938 0.0938 0.0768 0.0768 0.0745 0.0745 0.0535 0.0535 0.0424
0.0424 0.0408 0.0408 0.0352 0.0352 0.0323 0.0295 0.0295 0.0264 0.0264
0.0239 0.0203 0.0159 0.0159 0.0063 0.0063 0.0047 0.0047 0.0023 0.0023
0.0018 0.0018 0.0015 0.0009 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8515.99422894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.25657495
PAW double counting = 7612.77442094 -7592.31088678
entropy T*S EENTRO = -0.01396782
eigenvalues EBANDS = -2101359.20801569
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2100493.12865209 eV
energy without entropy = -2100493.11468428 energy(sigma->0) = -2100493.12399616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2231174E+07 (-0.2206350E+07)
number of electron 87.4549601 magnetization 1.2170290
augmentation part 1.1593892 magnetization 29.3571099
Broyden mixing:
rms(total) = 0.26039E+03 rms(broyden)= 0.26039E+03
rms(prec ) = 0.26041E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0342
0.1950 0.1134 0.1134 0.0783 0.0740 0.0740 0.0726 0.0726 0.0537 0.0537
0.0459 0.0459 0.0407 0.0407 0.0355 0.0336 0.0336 0.0296 0.0296 0.0263
0.0263 0.0258 0.0212 0.0153 0.0153 0.0060 0.0060 0.0060 0.0060 0.0024
0.0024 0.0017 0.0017 0.0017 0.0007 0.0003 0.0001 0.0001 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8447.83865284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.23922150
PAW double counting = 8039.34800271 -8018.10905172
entropy T*S EENTRO = -0.04193823
eigenvalues EBANDS = -4332612.20108383
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4331667.23605118 eV
energy without entropy = -4331667.19411294 energy(sigma->0) = -4331667.22207176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7365251E+06 (-0.1083014E+07)
number of electron 87.6264048 magnetization 1.1253700
augmentation part 1.0031370 magnetization 33.2519393
Broyden mixing:
rms(total) = 0.25530E+03 rms(broyden)= 0.25530E+03
rms(prec ) = 0.25533E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0407
0.2541 0.2541 0.1127 0.1127 0.0767 0.0722 0.0722 0.0743 0.0743 0.0508
0.0508 0.0503 0.0503 0.0389 0.0389 0.0352 0.0338 0.0338 0.0264 0.0264
0.0281 0.0281 0.0242 0.0222 0.0163 0.0163 0.0064 0.0064 0.0059 0.0059
0.0025 0.0025 0.0016 0.0014 0.0014 0.0010 0.0003 0.0001 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8467.41371116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.09059141
PAW double counting = 7686.82895128 -7665.60076421
entropy T*S EENTRO = 0.03323067
eigenvalues EBANDS = -5069113.66344493
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5068192.35769570 eV
energy without entropy = -5068192.39092637 energy(sigma->0) = -5068192.36877259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1189684E+08 (-0.1292690E+08)
number of electron 87.1542942 magnetization 1.3776643
augmentation part 0.9440098 magnetization 31.0106375
Broyden mixing:
rms(total) = 0.22691E+03 rms(broyden)= 0.22691E+03
rms(prec ) = 0.22694E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0472
0.3254 0.3254 0.1851 0.1163 0.1163 0.0720 0.0691 0.0691 0.0733 0.0733
0.0530 0.0530 0.0458 0.0428 0.0428 0.0356 0.0356 0.0327 0.0327 0.0320
0.0320 0.0263 0.0263 0.0266 0.0223 0.0143 0.0143 0.0070 0.0070 0.0059
0.0059 0.0026 0.0026 0.0016 0.0012 0.0012 0.0010 0.0003 0.0001 0.0001
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8467.38642108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.46760838
PAW double counting = 7705.75103704 -7684.76291997
entropy T*S EENTRO = -0.02644661
eigenvalues EBANDS = -16965950.59077058
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16965030.18046157 eV
energy without entropy =-16965030.15401496 energy(sigma->0) =-16965030.17164603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1114056E+08 (-0.4954367E+07)
number of electron 87.6267010 magnetization 1.3618002
augmentation part 0.5429280 magnetization 39.1438335
Broyden mixing:
rms(total) = 0.29876E+03 rms(broyden)= 0.29876E+03
rms(prec ) = 0.29878E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0481
0.3253 0.3253 0.1791 0.1166 0.1166 0.0724 0.0777 0.0777 0.0796 0.0796
0.0598 0.0598 0.0577 0.0577 0.0493 0.0493 0.0268 0.0268 0.0275 0.0275
0.0291 0.0291 0.0283 0.0283 0.0261 0.0241 0.0107 0.0107 0.0076 0.0076
0.0058 0.0047 0.0035 0.0016 0.0020 0.0012 0.0012 0.0005 0.0003 0.0003
0.0001 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8463.64726652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.57412463
PAW double counting = 7608.42449589 -7587.84211341
entropy T*S EENTRO = -0.01037623
eigenvalues EBANDS = -5825396.90676475
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5824474.04044914 eV
energy without entropy = -5824474.03007291 energy(sigma->0) = -5824474.03699039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.3913446E+07 (-0.1682355E+07)
number of electron 86.9743396 magnetization 2.0349078
augmentation part 0.3805093 magnetization 46.5759017
Broyden mixing:
rms(total) = 0.42174E+03 rms(broyden)= 0.42174E+03
rms(prec ) = 0.42176E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0509
0.3125 0.3125 0.1829 0.1124 0.1124 0.0900 0.0900 0.0790 0.0790 0.0794
0.0794 0.0589 0.0589 0.0521 0.0521 0.0363 0.0363 0.0294 0.0294 0.0213
0.0213 0.0186 0.0186 0.0100 0.0100 0.0086 0.0086 0.0095 0.0052 0.0052
0.0032 0.0032 0.0022 0.0022 0.0020 0.0020 0.0004 0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8469.54412039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.83516132
PAW double counting = 7686.44712084 -7665.95542302
entropy T*S EENTRO = -0.03239720
eigenvalues EBANDS = -1911943.96317946
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1911027.84538667 eV
energy without entropy = -1911027.81298947 energy(sigma->0) = -1911027.83458760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7836131E+06 (-0.2486860E+07)
number of electron 87.4058763 magnetization 2.3746557
augmentation part 0.4022843 magnetization 47.5028697
Broyden mixing:
rms(total) = 0.51432E+03 rms(broyden)= 0.51432E+03
rms(prec ) = 0.51434E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0508
0.3127 0.3127 0.1732 0.1224 0.1224 0.0876 0.0876 0.0923 0.0923 0.0786
0.0786 0.0592 0.0581 0.0581 0.0336 0.0336 0.0262 0.0262 0.0219 0.0219
0.0290 0.0290 0.0244 0.0244 0.0104 0.0104 0.0100 0.0100 0.0057 0.0057
0.0045 0.0045 0.0036 0.0036 0.0021 0.0016 0.0016 0.0005 0.0005 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8439.22342056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.98589586
PAW double counting = 7704.29153142 -7683.57406292
entropy T*S EENTRO = -0.04036577
eigenvalues EBANDS = -2695588.77724946
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2694640.97022017 eV
energy without entropy = -2694640.92985440 energy(sigma->0) = -2694640.95676491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.1504761E+07 (-0.1182781E+07)
number of electron 87.4215889 magnetization 2.4455455
augmentation part 0.6770616 magnetization 50.9249558
Broyden mixing:
rms(total) = 0.44351E+03 rms(broyden)= 0.44351E+03
rms(prec ) = 0.44353E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0535
0.3122 0.3122 0.1752 0.1411 0.1411 0.1127 0.1127 0.0942 0.0942 0.0752
0.0752 0.0612 0.0612 0.0535 0.0535 0.0520 0.0520 0.0314 0.0314 0.0268
0.0268 0.0187 0.0177 0.0166 0.0166 0.0141 0.0138 0.0138 0.0080 0.0080
0.0051 0.0051 0.0028 0.0028 0.0018 0.0018 0.0019 0.0019 0.0000 0.0001
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8443.76441870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.95117447
PAW double counting = 7715.93634223 -7695.38870386
entropy T*S EENTRO = -0.02892806
eigenvalues EBANDS = -1190823.89683205
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1189879.82391472 eV
energy without entropy = -1189879.79498667 energy(sigma->0) = -1189879.81427204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.1148807E+07 (-0.4374086E+05)
number of electron 88.7090581 magnetization 2.9220142
augmentation part 3.2105744 magnetization 6.2555407
Broyden mixing:
rms(total) = 0.20601E+03 rms(broyden)= 0.20601E+03
rms(prec ) = 0.20602E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0593
0.3213 0.3375 0.3375 0.1307 0.1193 0.1193 0.1201 0.1201 0.0817 0.0817
0.0750 0.0750 0.0668 0.0668 0.0597 0.0574 0.0574 0.0355 0.0355 0.0309
0.0309 0.0273 0.0273 0.0202 0.0177 0.0151 0.0151 0.0148 0.0115 0.0115
0.0046 0.0042 0.0042 0.0030 0.0030 0.0020 0.0020 0.0015 0.0015 0.0000
0.0001 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8448.16163355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.26876412
PAW double counting = 7691.83960128 -7671.33584506
entropy T*S EENTRO = 0.00683757
eigenvalues EBANDS = -42012.00716740
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41073.02199179 eV
energy without entropy = -41073.02882936 energy(sigma->0) = -41073.02427098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1982076E+05 (-0.6213010E+05)
number of electron 88.7388093 magnetization 3.4369083
augmentation part 3.4495195 magnetization 4.7496719
Broyden mixing:
rms(total) = 0.58472E+02 rms(broyden)= 0.58471E+02
rms(prec ) = 0.58475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0695
0.3754 0.3754 0.3589 0.3589 0.1433 0.1433 0.1439 0.1160 0.1160 0.0780
0.0754 0.0754 0.0656 0.0656 0.0625 0.0625 0.0615 0.0615 0.0353 0.0353
0.0312 0.0312 0.0268 0.0268 0.0240 0.0172 0.0172 0.0166 0.0107 0.0107
0.0091 0.0047 0.0047 0.0042 0.0027 0.0027 0.0022 0.0022 0.0015 0.0008
0.0000 0.0000 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8427.80068762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.44247935
PAW double counting = 7676.94183938 -7657.47887874
entropy T*S EENTRO = 0.02728964
eigenvalues EBANDS = -61850.28572967
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60893.78623641 eV
energy without entropy = -60893.81352605 energy(sigma->0) = -60893.79533296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.5737653E+05 (-0.1188953E+04)
number of electron 89.6630123 magnetization 3.4028543
augmentation part 2.6316744 magnetization 13.6162764
Broyden mixing:
rms(total) = 0.30235E+02 rms(broyden)= 0.30235E+02
rms(prec ) = 0.30255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0718
0.3635 0.3635 0.3525 0.3099 0.3099 0.1323 0.1323 0.1155 0.1155 0.0749
0.0583 0.0600 0.0600 0.0429 0.0460 0.0460 0.0410 0.0410 0.0268 0.0268
0.0230 0.0160 0.0165 0.0155 0.0155 0.0131 0.0131 0.0112 0.0066 0.0076
0.0023 0.0028 0.0028 0.0015 0.0015 0.0012 0.0012 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8445.78732197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.45611054
PAW double counting = 8126.31585794 -8106.87552776
entropy T*S EENTRO = -0.03136554
eigenvalues EBANDS = -4451.70489167
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3517.25968722 eV
energy without entropy = -3517.22832168 energy(sigma->0) = -3517.24923204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8796836E+06 (-0.4582595E+05)
number of electron 87.8976583 magnetization 3.3988807
augmentation part 1.2148967 magnetization 40.7587640
Broyden mixing:
rms(total) = 0.14492E+03 rms(broyden)= 0.14492E+03
rms(prec ) = 0.14496E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0749
0.4050 0.4050 0.2865 0.2865 0.2640 0.2640 0.1213 0.1213 0.1199 0.1199
0.0708 0.0637 0.0496 0.0534 0.0534 0.0519 0.0519 0.0407 0.0407 0.0296
0.0296 0.0226 0.0177 0.0162 0.0122 0.0122 0.0105 0.0105 0.0094 0.0089
0.0089 0.0031 0.0031 0.0020 0.0015 0.0015 0.0012 0.0012 0.0002 0.0000
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8421.61561670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.36510860
PAW double counting = 8052.23974902 -8032.11508060
entropy T*S EENTRO = -0.03605852
eigenvalues EBANDS = -884158.02423693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883200.81868388 eV
energy without entropy = -883200.78262536 energy(sigma->0) = -883200.80666438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2614115E+06 (-0.1041563E+07)
number of electron 87.4216821 magnetization 3.4927136
augmentation part 0.5697904 magnetization 48.4604767
Broyden mixing:
rms(total) = 0.13744E+03 rms(broyden)= 0.13744E+03
rms(prec ) = 0.13750E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0775
0.4333 0.4333 0.2872 0.2872 0.2635 0.2635 0.1452 0.1452 0.1130 0.1130
0.0929 0.0615 0.0615 0.0611 0.0611 0.0569 0.0484 0.0484 0.0424 0.0294
0.0294 0.0244 0.0244 0.0169 0.0196 0.0170 0.0170 0.0132 0.0132 0.0089
0.0057 0.0037 0.0037 0.0020 0.0020 0.0017 0.0017 0.0017 0.0007 0.0002
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8423.98583512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.99584209
PAW double counting = 7973.17559879 -7953.15147199
entropy T*S EENTRO = -0.04029719
eigenvalues EBANDS = -1145565.69842775
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144612.33713993 eV
energy without entropy = -1144612.29684274 energy(sigma->0) = -1144612.32370753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4109072E+07 (-0.1188555E+07)
number of electron 87.2108731 magnetization 3.5214514
augmentation part 0.5623708 magnetization 50.1152309
Broyden mixing:
rms(total) = 0.18404E+03 rms(broyden)= 0.18404E+03
rms(prec ) = 0.18409E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0791
0.4451 0.4451 0.2950 0.2950 0.2674 0.2674 0.1359 0.1359 0.1132 0.1132
0.0901 0.0901 0.0929 0.0659 0.0659 0.0513 0.0464 0.0464 0.0451 0.0451
0.0360 0.0360 0.0263 0.0263 0.0232 0.0197 0.0143 0.0143 0.0111 0.0111
0.0086 0.0072 0.0029 0.0029 0.0024 0.0024 0.0011 0.0012 0.0012 0.0010
0.0010 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8420.86311456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.16626840
PAW double counting = 7987.86215881 -7967.79739181
entropy T*S EENTRO = -0.03865709
eigenvalues EBANDS = -5254640.75798335
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5253684.06126835 eV
energy without entropy = -5253684.02261126 energy(sigma->0) = -5253684.04838265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2747185E+07 (-0.2404787E+07)
number of electron 87.7806130 magnetization 3.6098082
augmentation part 0.5673439 magnetization 41.6388391
Broyden mixing:
rms(total) = 0.23722E+03 rms(broyden)= 0.23722E+03
rms(prec ) = 0.23725E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0812
0.4723 0.4723 0.2961 0.2961 0.2702 0.2702 0.1388 0.1388 0.1042 0.1042
0.1019 0.1019 0.0835 0.0835 0.0899 0.0856 0.0477 0.0477 0.0437 0.0437
0.0352 0.0352 0.0265 0.0265 0.0227 0.0236 0.0236 0.0137 0.0137 0.0153
0.0121 0.0080 0.0069 0.0034 0.0034 0.0021 0.0017 0.0019 0.0019 0.0012
0.0012 0.0004 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8418.74697009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.17991177
PAW double counting = 7946.05597394 -7926.02079354
entropy T*S EENTRO = 0.00617885
eigenvalues EBANDS = -2507458.10706804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2506499.26531586 eV
energy without entropy = -2506499.27149471 energy(sigma->0) = -2506499.26737547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.5143369E+06 (-0.1645725E+07)
number of electron 87.7806130 magnetization 3.6098082
augmentation part 0.5673439 magnetization 41.6388391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.93920944
-Hartree energ DENC = -8419.05802146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.63436196
PAW double counting = 7993.73821696 -7973.54619348
entropy T*S EENTRO = 0.00996732
eigenvalues EBANDS = -1993121.50014567
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1992162.35436312 eV
energy without entropy = -1992162.36433044 energy(sigma->0) = -1992162.35768556
--------------------------------------------------------------------------------------------------------
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 -74.6063 2 -43.8028 3 -43.5769 4 -42.8386 5 -43.0381
6 -41.7224 7 -41.9441 8 -42.4061 9 -42.4589 10 -41.4971
11 -41.7309 12 -42.2530 13 -41.5510 14 -42.0833 15 -41.9756
16 -42.1703 17 -42.6898 18 -42.7039 19 -41.0776 20 -41.6329
21 -41.7281 22 -42.3871 23 -42.3628 24 -59.8655 25 -60.1482
26 -59.4584 27 -58.9591 28 -59.1430 29 -60.0672 30 -58.3749
31 -93.7890 32 -93.8857 33 -83.4675 34 -83.3298 35 -81.5792
36 -83.2828
E-fermi : -14.0435 XC(G=0): -1.1274 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4288 1.00000
2 -27.0999 1.00000
3 -26.7125 1.00000
4 -26.0042 1.00000
5 -22.1872 1.00000
6 -19.0059 1.00000
7 -18.3955 1.00000
8 -18.1036 1.00000
9 -17.6829 1.00000
10 -17.4802 1.00000
11 -17.2299 1.00000
12 -17.0080 1.00000
13 -14.2183 1.00658
14 -13.6317 -0.00658
15 -13.0472 -0.00000
16 -12.5309 -0.00000
17 -12.4235 -0.00000
18 -12.3868 -0.00000
19 -12.2955 -0.00000
20 -12.0023 -0.00000
21 -11.9059 -0.00000
22 -11.8584 -0.00000
23 -11.6491 -0.00000
24 -11.3810 -0.00000
25 -11.2969 -0.00000
26 -11.1201 -0.00000
27 -10.8516 -0.00000
28 -10.7214 -0.00000
29 -10.4454 -0.00000
30 -10.2225 -0.00000
31 -9.8714 -0.00000
32 -9.6957 -0.00000
33 -9.5436 -0.00000
34 -9.3925 -0.00000
35 -9.1184 -0.00000
36 -8.9627 -0.00000
37 -8.8622 -0.00000
38 -8.7248 -0.00000
39 -8.4722 0.00000
40 -8.3584 0.00000
41 -8.1393 0.00000
42 -8.1131 0.00000
43 -8.0679 0.00000
44 -7.8038 0.00000
45 -0.2673 0.00000
46 -0.0210 0.00000
47 0.1240 0.00000
48 0.1716 0.00000
49 0.3278 0.00000
50 0.3937 0.00000
51 0.4619 0.00000
52 0.5102 0.00000
53 0.5797 0.00000
54 0.7192 0.00000
55 0.8157 0.00000
56 0.8408 0.00000
57 0.9147 0.00000
58 0.9570 0.00000
59 0.9742 0.00000
60 1.0735 0.00000
61 1.1356 0.00000
62 1.1676 0.00000
63 1.1780 0.00000
64 1.2829 0.00000
65 1.3328 0.00000
66 1.3660 0.00000
67 1.4323 0.00000
68 1.4961 0.00000
69 1.5528 0.00000
70 1.6086 0.00000
71 1.6180 0.00000
72 1.6870 0.00000
73 1.7380 0.00000
74 1.7937 0.00000
75 1.8145 0.00000
76 1.8371 0.00000
77 1.8998 0.00000
78 1.9962 0.00000
79 2.0335 0.00000
80 2.1450 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 1.00000
2 ********** 1.00000
3 ********** 1.00000
4 ********** 1.00000
5 ********** 1.00000
6 ********** 1.00000
7 ********** 1.00000
8 ********** 1.00000
9 ********** 1.00000
10 ********** 1.00000
11 ********** 1.00000
12 ********** 1.00000
13 ********** 1.00000
14 ********** 1.00000
15 ********** 1.00000
16 ********** 1.00000
17 ********** 1.00000
18 -8331.7333 1.00000
19 -7294.2380 1.00000
20 -7190.8032 1.00000
21 -7163.9989 1.00000
22 -6969.9268 1.00000
23 -6909.5028 1.00000
24 -5191.4788 1.00000
25 -4682.7986 1.00000
26 -4012.9286 1.00000
27 -3876.5370 1.00000
28 -3366.4953 1.00000
29 -3289.7348 1.00000
30 -2759.2971 1.00000
31 -2605.9244 1.00000
32 -2579.4076 1.00000
33 -1799.5422 1.00000
34 -1759.9975 1.00000
35 -1660.7243 1.00000
36 -1507.5030 1.00000
37 -1217.1680 1.00000
38 -1168.7009 1.00000
39 -1164.1934 1.00000
40 -1115.7376 1.00000
41 -1096.5414 1.00000
42 -942.2657 1.00000
43 -901.7189 1.00000
44 -628.1824 1.00000
45 -515.1838 1.00000
46 -484.8022 1.00000
47 -431.9262 1.00000
48 -389.9262 1.00000
49 -367.1552 1.00000
50 -354.1602 1.00000
51 -325.5177 1.00000
52 -296.5073 1.00000
53 -282.7047 1.00000
54 -261.0274 1.00000
55 -240.2749 1.00000
56 -214.6493 1.00000
57 -163.7773 1.00000
58 -145.5474 1.00000
59 -138.5786 1.00000
60 -126.8910 1.00000
61 -109.3928 1.00000
62 -88.2303 1.00000
63 -86.4545 1.00000
64 -78.6858 1.00000
65 -71.1612 1.00000
66 -46.4534 1.00000
67 -33.2781 1.00000
68 -26.8400 1.00000
69 -24.9515 1.00000
70 -24.1225 1.00000
71 -20.9846 1.00000
72 -19.0810 1.00000
73 -16.9594 1.00000
74 -15.9695 1.00000
75 -8.2427 0.00000
76 -3.1567 0.00000
77 0.6703 0.00000
78 142.1405 0.00000
79 448.9283 0.00000
80 2645.6841 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
14.323 17.207 -0.000 -0.001 0.002 -0.005 -0.005 -0.003
17.207 20.673 -0.000 -0.002 0.002 -0.007 -0.006 -0.004
-0.000 -0.000 -7.571 0.031 0.018 -10.546 0.050 0.028
-0.001 -0.002 0.031 -7.541 0.002 0.050 -10.498 0.003
0.002 0.002 0.018 0.002 -7.547 0.028 0.003 -10.508
-0.005 -0.007 -10.546 0.050 0.028 -14.048 0.079 0.044
-0.005 -0.006 0.050 -10.498 0.003 0.079 -13.971 0.005
-0.003 -0.004 0.028 0.003 -10.508 0.044 0.005 -13.988
pseudopotential strength for first ion, spin component: 2
13.817 16.589 -0.003 -0.003 -0.006 -0.009 -0.007 -0.023
16.589 19.917 -0.003 -0.003 -0.008 -0.012 -0.009 -0.028
-0.003 -0.003 -7.186 -0.045 -0.022 -9.940 -0.072 -0.036
-0.003 -0.003 -0.045 -7.260 0.006 -0.072 -10.060 0.010
-0.006 -0.008 -0.022 0.006 -7.228 -0.036 0.010 -10.009
-0.009 -0.012 -9.940 -0.072 -0.036 -13.098 -0.115 -0.059
-0.007 -0.009 -0.072 -10.060 0.010 -0.115 -13.288 0.017
-0.023 -0.028 -0.036 0.010 -10.009 -0.059 0.017 -13.206
total augmentation occupancy for first ion, spin component: 1
277.904 ******* 3.485 -1.837 1.157 -1.566 1.671 0.017
******* 195.032 -2.758 1.567 -0.586 1.291 -1.414 -0.089
3.485 -2.758 1.387 -0.204 0.282 -0.856 0.204 -0.190
-1.837 1.567 -0.204 2.244 -0.436 0.229 -0.796 0.116
1.157 -0.586 0.282 -0.436 1.674 -0.083 0.127 -0.947
-1.566 1.291 -0.856 0.229 -0.083 0.741 -0.202 0.119
1.671 -1.414 0.204 -0.796 0.127 -0.202 0.485 -0.081
0.017 -0.089 -0.190 0.116 -0.947 0.119 -0.081 0.752
total augmentation occupancy for first ion, spin component: 2
******* 229.870 -2.972 2.040 -0.134 1.444 -1.728 -0.301
229.870 ******* 2.560 -1.627 0.181 -1.244 1.433 0.201
-2.972 2.560 -1.299 0.521 -0.281 0.837 -0.259 0.179
2.040 -1.627 0.521 -0.115 -0.175 -0.292 0.440 -0.024
-0.134 0.181 -0.281 -0.175 -1.292 0.079 -0.029 0.865
1.444 -1.244 0.837 -0.292 0.079 -0.736 0.213 -0.116
-1.728 1.433 -0.259 0.440 -0.029 0.213 -0.425 0.067
-0.301 0.201 0.179 -0.024 0.865 -0.116 0.067 -0.733
------------------------ 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 2871.95681 1005.99979 1692.97984 -1109.32123 166.42053 173.42008
Hartree 1253.35364 931.45174 1043.26904 -291.48899 -0.21800 20.97933
E(xc) -336.93862 -338.19332 -337.06100 -0.44128 0.27482 0.19807
Local -4312.32361 -2632.97471 -3219.05943 1152.70113 -86.93366 -143.43022
n-local 27707.58631 25735.48317 27531.92454 -6693.68385 -5874.30050 -1491.97002
augment -13.31872 -14.18573 -12.32912 -0.97233 -0.26463 0.36449
Kinetic 3116.46587 3434.83860 3168.86248 136.16255 -84.46255 -36.05424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 30293.1301545 28128.7680127 29874.9348273 -6807.0440034 -5879.4839781 -1476.4925165
in kB 10785.5480863 10014.9498735 10636.6540701 -2423.5759081 -2093.3279871 -525.6895195
external PRESSURE = 10479.0506766 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
-----------------------------------------------------------------------------------------------
0.494E+02 0.371E+02 0.474E+01 -.492E+02 -.411E+02 -.711E+01 -.124E+04 -.929E+03 -.375E+04 -.734E+01 0.992E+00 -.123E+01
-.112E+02 -.128E+02 -.364E+02 0.243E+02 0.247E+02 0.647E+02 0.307E+02 0.123E+03 0.905E+02 -.600E+01 -.484E+01 -.123E+02
-.273E+02 -.148E+01 0.256E+02 0.532E+02 0.612E+01 -.464E+02 -.125E+03 -.154E+03 0.273E+03 -.110E+02 -.162E+01 0.855E+01
0.466E+02 0.641E+01 0.187E+02 -.889E+02 -.170E+02 -.280E+02 0.104E+03 -.205E+03 0.289E+02 0.249E+02 0.552E+01 0.953E+01
0.158E+02 -.430E+02 0.179E+02 -.245E+02 0.813E+02 -.278E+02 -.209E+03 -.303E+02 -.134E+02 0.838E+01 -.215E+02 0.114E+02
0.455E+01 -.683E-01 0.487E+02 0.342E+00 -.382E+01 -.923E+02 -.390E+02 -.113E+03 0.127E+03 0.107E+01 0.118E+01 0.265E+02
0.358E+02 -.682E+00 -.332E+02 -.640E+02 -.596E+01 0.684E+02 -.794E+02 -.360E+01 -.220E+02 0.187E+02 0.258E+01 -.201E+02
0.172E+02 -.411E+02 -.115E+02 -.222E+02 0.828E+02 0.195E+02 -.583E+02 0.248E+03 -.188E+02 0.859E+01 -.236E+02 -.727E+01
0.433E+02 -.412E+01 0.153E+02 -.784E+02 0.553E+00 -.404E+02 -.195E+03 -.197E+03 0.535E+02 0.241E+02 0.892E+00 0.104E+02
-.162E+02 0.136E+00 0.486E+02 0.313E+02 0.809E+01 -.920E+02 0.843E+01 -.707E+02 0.242E+03 -.880E+01 -.208E+01 0.277E+02
-.118E+02 0.415E+02 0.202E+02 0.234E+02 -.851E+02 -.275E+02 0.319E+03 0.109E+02 0.368E+03 -.579E+01 0.260E+02 0.100E+02
0.222E+02 0.170E+02 0.289E+02 -.556E+02 -.255E+02 -.450E+02 -.265E+03 -.272E+03 -.300E+02 0.155E+02 0.915E+01 0.153E+02
-.237E+02 0.382E+02 -.109E+02 0.367E+02 -.830E+02 0.236E+02 0.129E+03 -.542E+03 0.206E+03 -.103E+02 0.261E+02 -.720E+01
-.333E+02 0.125E+02 0.265E+02 0.564E+02 -.175E+02 -.637E+02 0.391E+03 -.108E+03 -.105E+03 -.177E+02 0.665E+01 0.189E+02
-.395E+02 -.536E+01 -.202E+02 0.740E+02 0.207E+02 0.431E+02 0.197E+03 -.255E+01 -.109E+03 -.230E+02 -.460E+01 -.130E+02
0.201E+02 -.414E+02 0.748E+01 -.432E+02 0.776E+02 -.164E+02 -.500E+02 0.709E+02 0.183E+02 0.102E+02 -.247E+02 0.418E+01
-.910E+01 -.314E+02 -.323E+02 0.187E+02 0.544E+02 0.668E+02 0.507E+01 -.253E+03 -.165E+03 -.470E+01 -.179E+02 -.187E+02
-.208E+02 -.306E+02 0.172E+02 0.485E+02 0.515E+02 -.405E+02 0.143E+03 0.229E+02 -.239E+02 -.132E+02 -.178E+02 0.118E+02
-.970E+01 -.405E+02 -.826E+00 0.980E+01 0.810E+02 -.829E+01 0.323E+02 0.513E+03 -.213E+03 -.514E+01 -.249E+02 0.229E+01
-.101E+02 -.147E+02 -.406E+02 0.119E+02 0.221E+02 0.843E+02 -.526E+02 -.270E+03 -.112E+03 -.441E+01 -.722E+01 -.260E+02
-.429E+02 -.157E+02 -.636E+01 0.861E+02 0.236E+02 0.527E+01 0.177E+03 0.752E+02 -.627E+02 -.257E+02 -.878E+01 -.164E+01
0.307E+01 0.618E+01 -.494E+02 -.646E+01 -.146E+02 0.924E+02 -.255E+02 0.118E+03 0.124E+03 0.338E+01 0.771E+01 -.264E+02
0.156E+02 0.444E+02 -.279E+01 -.315E+02 -.869E+02 0.248E+01 -.212E+03 -.246E+03 -.117E+03 0.106E+02 0.264E+02 -.318E+01
0.105E+02 0.339E+02 -.597E+02 -.260E+02 -.725E+02 0.101E+03 0.178E+04 -.235E+04 -.109E+04 0.169E+02 0.384E+02 -.385E+02
0.109E+03 -.545E+02 0.141E+03 -.154E+03 0.714E+02 -.202E+03 0.852E+02 -.193E+04 -.302E+04 0.452E+02 -.143E+02 0.604E+02
0.155E+03 -.762E+02 -.464E+02 -.224E+03 0.956E+02 0.731E+02 0.249E+03 -.385E+04 0.236E+04 0.672E+02 -.204E+02 -.261E+02
-.513E+01 0.872E+02 0.148E+03 0.504E+01 -.121E+03 -.222E+03 -.128E+04 0.928E+03 0.124E+04 -.182E+01 0.352E+02 0.718E+02
-.165E+03 0.744E+02 -.995E+01 0.222E+03 -.117E+03 0.159E+02 -.181E+04 -.435E+04 -.678E+03 -.609E+02 0.411E+02 -.542E+01
-.430E+01 -.113E+03 -.520E+01 0.123E+02 0.175E+03 0.190E+02 -.320E+03 -.510E+04 0.451E+04 -.774E+01 -.621E+02 -.764E+01
-.727E+02 -.822E+02 -.640E+02 0.110E+03 0.118E+03 0.859E+02 -.346E+04 -.202E+04 -.353E+04 -.385E+02 -.393E+02 -.262E+02
-.154E+02 -.421E+02 -.585E+02 0.271E+02 0.350E+02 0.753E+02 0.758E+03 0.125E+04 0.286E+03 -.106E+02 0.311E+01 -.176E+02
-.190E+02 -.442E+02 -.393E+02 0.544E+01 0.351E+02 0.481E+02 -.566E+04 -.175E+04 -.283E+03 0.111E+02 0.329E+01 -.115E+02
0.368E+02 0.881E+02 0.112E+03 -.463E+02 -.165E+03 -.151E+03 0.272E+05 -.212E+05 -.156E+05 0.170E+02 0.617E+02 0.369E+02
0.893E+02 0.606E+02 -.160E+03 -.116E+03 -.142E+03 0.220E+03 -.175E+05 -.374E+04 0.713E+04 0.279E+02 0.630E+02 -.544E+02
-.116E+03 -.105E+03 0.127E+03 0.190E+03 0.164E+03 -.167E+03 0.506E+04 0.184E+05 -.146E+05 -.683E+02 -.484E+02 0.400E+02
-.388E+02 0.160E+03 -.122E+03 -.165E+02 -.231E+03 0.169E+03 -.307E+04 0.196E+04 0.416E+04 0.345E+02 0.635E+02 -.490E+02
-----------------------------------------------------------------------------------------------
-.169E+02 -.935E+02 -.122E+01 0.711E-13 -.568E-13 0.568E-13 0.105E+04 -.260E+05 -.224E+05 0.142E+02 0.785E+02 -.775E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
15.77872 6.04429 8.85223 -1272.044334 -208.781955 -3128.279657
16.14494 6.43583 9.74505 8.851763 853.107271 729.148928
16.57746 6.17990 8.20422 -138.871802 572.921886 883.543298
2.88565 7.79242 5.46580 57.969342 513.425654 651.829240
3.94412 9.23492 5.57179 -238.319321 709.845244 610.674888
4.30890 7.94376 4.39638 -62.017465 607.978901 732.918726
2.06010 8.32348 9.85505 -117.905809 715.754650 615.820822
2.88804 9.64901 8.99286 -83.623163 989.507602 604.555809
1.98549 8.40274 8.07289 -235.284383 523.624632 661.483866
8.27209 6.55127 4.41042 -14.283845 658.852406 849.369260
8.22483 5.18912 5.57019 296.117197 716.763044 993.088762
6.77684 6.23027 5.34663 -312.165671 451.710800 591.847920
10.40362 4.11110 8.59664 102.532907 163.036961 833.932487
10.51778 5.24524 7.22317 367.813470 616.528672 499.493869
10.91015 5.80038 8.88075 179.701900 731.626610 523.319106
4.81391 10.41721 7.57410 -91.963193 805.890960 636.241025
5.93703 10.05417 8.89524 -19.015781 475.578721 473.177357
6.46785 9.89327 7.20327 128.690912 749.537186 587.304216
8.69245 9.31492 8.38245 -1.706777 1252.158963 402.920320
8.86236 8.36966 9.88815 -84.179760 453.414089 528.323032
10.12417 8.29070 8.63481 165.479840 797.716750 557.241126
6.34036 6.74812 9.62111 -54.473015 840.750648 763.456181
6.02954 5.72241 8.22322 -246.503696 461.434447 502.294726
6.36939 6.73066 8.51744 1749.304101 -1630.237847 -465.719508
3.93095 8.14235 5.41118 56.297227 -1206.478409 -2399.531394
2.63401 8.57488 8.95052 218.267658 -3131.415815 2980.686354
7.88060 6.22170 5.38420 -1315.051449 1652.989186 1860.279222
10.23751 5.15003 8.28669 -1843.711804 -3623.485547 -54.296684
5.62102 9.73842 7.88887 -348.578432 -4376.089234 5138.837827
9.03766 8.35736 8.80097 -3488.875387 -1301.819830 -2913.873314
8.17027 6.89557 8.01675 730.310044 1971.746592 907.431444
5.09383 7.93767 7.89608 -5694.603183 -1030.734700 336.783657
4.74412 7.44445 6.34569 27170.219845 -20520.559601 -15027.782203
3.79074 7.75069 8.91380 -17492.222715 -3032.869387 7757.033653
8.36134 7.12676 6.38034 5040.921224 19099.221560 -14002.102887
8.86730 5.47019 8.49972 -3117.076443 2677.348890 4778.548526
-----------------------------------------------------------------------------------
total drift: 1043.766620 -26042.885882 -22417.034118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1992162.3543631206 eV
energy without entropy= -1992162.3643304433 energy(sigma->0) = -1992162.35768556
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.938 0.749 0.019 1.706
2 0.086 0.003 0.000 0.090
3 0.087 0.003 0.000 0.090
4 0.068 0.001 0.000 0.070
5 0.068 0.002 0.000 0.070
6 0.056 0.001 0.000 0.058
7 0.065 0.001 0.000 0.067
8 0.071 0.001 0.000 0.072
9 0.074 0.001 0.000 0.076
10 0.069 0.002 0.000 0.071
11 0.059 0.002 0.000 0.061
12 0.066 0.002 0.000 0.068
13 0.063 0.002 0.000 0.065
14 0.066 0.002 0.000 0.068
15 0.061 0.001 0.000 0.062
16 0.064 0.001 0.000 0.065
17 0.067 0.002 0.000 0.069
18 0.074 0.002 0.000 0.076
19 0.073 0.001 0.000 0.075
20 0.060 0.001 0.000 0.062
21 0.075 0.001 0.000 0.077
22 0.079 0.002 0.000 0.081
23 0.079 0.002 0.000 0.081
24 0.574 0.488 0.036 1.098
25 0.543 0.513 0.041 1.097
26 0.481 0.511 0.044 1.036
27 0.499 0.490 0.046 1.036
28 0.476 0.458 0.041 0.974
29 0.491 0.547 0.032 1.070
30 0.535 0.432 0.026 0.994
31 0.515 0.488 0.284 1.286
32 0.498 0.478 0.291 1.267
33 1.235 1.320 0.033 2.588
34 1.234 1.219 0.038 2.491
35 1.308 1.085 0.041 2.434
36 1.273 1.220 0.042 2.535
--------------------------------------------------
tot 12.13 10.04 1.02 23.19
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.009 -0.699 -0.018 -0.707
2 -0.042 -0.002 -0.000 -0.044
3 -0.044 -0.002 -0.000 -0.046
4 -0.027 -0.000 -0.000 -0.028
5 -0.017 -0.001 -0.000 -0.018
6 -0.030 -0.001 -0.000 -0.031
7 -0.032 -0.001 -0.000 -0.033
8 -0.039 -0.001 -0.000 -0.040
9 -0.042 -0.001 -0.000 -0.043
10 -0.039 -0.001 -0.000 -0.040
11 -0.032 -0.001 -0.000 -0.033
12 -0.035 -0.001 -0.000 -0.036
13 -0.034 -0.001 -0.000 -0.035
14 -0.038 -0.001 -0.000 -0.040
15 -0.034 -0.001 -0.000 -0.035
16 -0.031 -0.001 -0.000 -0.032
17 -0.032 -0.001 -0.000 -0.033
18 -0.040 -0.001 -0.000 -0.041
19 -0.046 -0.001 -0.000 -0.047
20 -0.026 -0.001 -0.000 -0.027
21 -0.042 -0.001 -0.000 -0.043
22 -0.043 -0.001 -0.000 -0.044
23 -0.044 -0.001 -0.000 -0.045
24 0.085 -0.458 -0.036 -0.409
25 0.118 -0.307 -0.032 -0.221
26 0.159 -0.433 -0.039 -0.313
27 0.130 -0.448 -0.042 -0.361
28 0.142 -0.413 -0.036 -0.308
29 0.194 -0.524 -0.031 -0.361
30 0.114 -0.428 -0.026 -0.340
31 -0.245 -0.280 -0.212 -0.737
32 -0.063 -0.250 -0.214 -0.528
33 0.000 -0.660 -0.029 -0.689
34 -0.013 -0.886 -0.035 -0.934
35 -0.120 -0.849 -0.039 -1.007
36 -0.053 -0.929 -0.039 -1.021
--------------------------------------------------
tot -0.33 -7.58 -0.83 -8.75
total amount of memory used by VASP MPI-rank0 541232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. 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): 387.464
User time (sec): 362.094
System time (sec): 25.371
Elapsed time (sec): 391.879
Maximum memory used (kb): 1596840.
Average memory used (kb): N/A
Minor page faults: 383567
Major page faults: 0
Voluntary context switches: 21674