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 10:02:07
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 0.745 0.426 0.590- 3 1.04 2 1.09
2 0.767 0.444 0.654- 1 1.09
3 0.786 0.431 0.548- 1 1.04
4 0.147 0.518 0.366- 25 1.10
5 0.202 0.613 0.370- 25 1.10
6 0.218 0.525 0.293- 25 1.10
7 0.106 0.552 0.657- 26 1.10
8 0.147 0.641 0.599- 26 1.10
9 0.103 0.556 0.538- 26 1.10
10 0.417 0.434 0.294- 27 1.10
11 0.415 0.343 0.372- 27 1.10
12 0.342 0.412 0.358- 27 1.10
13 0.523 0.270 0.573- 28 1.13
14 0.529 0.351 0.480- 28 1.10
15 0.566 0.401 0.592-
16 0.244 0.692 0.505- 29 1.10
17 0.301 0.668 0.592- 29 1.10
18 0.326 0.658 0.479- 29 1.10
19 0.438 0.619 0.559- 30 1.10
20 0.447 0.557 0.659- 30 1.10
21 0.510 0.552 0.576- 30 1.10
22 0.321 0.448 0.641- 24 1.10
23 0.305 0.380 0.548- 24 1.10
24 0.322 0.447 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.200 0.540 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.135 0.569 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.397 0.412 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.514 0.341 0.550- 14 1.10 13 1.13 36 1.40
29 0.284 0.647 0.525- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.455 0.556 0.587- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.412 0.459 0.534- 35 1.66 36 1.69 30 1.86 24 1.87
32 0.258 0.527 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.241 0.494 0.423- 25 1.42 32 1.66
34 0.193 0.515 0.595- 26 1.42 32 1.66
35 0.422 0.472 0.425- 27 1.43 31 1.66
36 0.447 0.362 0.567- 28 1.40 31 1.69
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)
0.745204790 0.425702670 0.590239250
0.766512340 0.444234290 0.654455660
0.786141660 0.430667540 0.547556600
0.147472980 0.518347410 0.365550630
0.201886070 0.613130670 0.369894140
0.218081020 0.525041920 0.293010530
0.106488570 0.552032990 0.657199190
0.147154730 0.640553570 0.598852680
0.102694850 0.556205710 0.538324140
0.416546700 0.433621530 0.294176910
0.415016200 0.343160580 0.371874610
0.342322810 0.412141190 0.357598550
0.522539770 0.270233030 0.573221750
0.528628150 0.350777440 0.480434860
0.566325150 0.401006490 0.591835370
0.243838890 0.692329800 0.504774680
0.300628600 0.668464440 0.592236030
0.326448780 0.657556470 0.479168420
0.437599230 0.619110840 0.558544120
0.446525610 0.556783760 0.658917310
0.509632030 0.551685930 0.575554660
0.320591850 0.447940450 0.641270060
0.305244170 0.379677670 0.547851710
0.322149700 0.446886120 0.567750050
0.200032510 0.540114800 0.360687480
0.134952130 0.568745120 0.596706840
0.397384970 0.411785090 0.359354240
0.513935930 0.341403230 0.550271880
0.284425020 0.647282500 0.525385090
0.455344850 0.555630020 0.586545790
0.411645440 0.459426470 0.533966480
0.258194800 0.527122110 0.526413970
0.240597250 0.493904810 0.423219230
0.193339540 0.514755030 0.594708390
0.421973880 0.472370130 0.425233410
0.446755060 0.362495070 0.567124890
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)
0.74520479 0.42570267 0.59023925
0.76651234 0.44423429 0.65445566
0.78614166 0.43066754 0.54755660
0.14747298 0.51834741 0.36555063
0.20188607 0.61313067 0.36989414
0.21808102 0.52504192 0.29301053
0.10648857 0.55203299 0.65719919
0.14715473 0.64055357 0.59885268
0.10269485 0.55620571 0.53832414
0.41654670 0.43362153 0.29417691
0.41501620 0.34316058 0.37187461
0.34232281 0.41214119 0.35759855
0.52253977 0.27023303 0.57322175
0.52862815 0.35077744 0.48043486
0.56632515 0.40100649 0.59183537
0.24383889 0.69232980 0.50477468
0.30062860 0.66846444 0.59223603
0.32644878 0.65755647 0.47916842
0.43759923 0.61911084 0.55854412
0.44652561 0.55678376 0.65891731
0.50963203 0.55168593 0.57555466
0.32059185 0.44794045 0.64127006
0.30524417 0.37967767 0.54785171
0.32214970 0.44688612 0.56775005
0.20003251 0.54011480 0.36068748
0.13495213 0.56874512 0.59670684
0.39738497 0.41178509 0.35935424
0.51393593 0.34140323 0.55027188
0.28442502 0.64728250 0.52538509
0.45534485 0.55563002 0.58654579
0.41164544 0.45942647 0.53396648
0.25819480 0.52712211 0.52641397
0.24059725 0.49390481 0.42321923
0.19333954 0.51475503 0.59470839
0.42197388 0.47237013 0.42523341
0.44675506 0.36249507 0.56712489
position of ions in cartesian coordinates (Angst):
14.90409580 6.38554005 8.85358875
15.33024680 6.66351435 9.81683490
15.72283320 6.46001310 8.21334900
2.94945960 7.77521115 5.48325945
4.03772140 9.19696005 5.54841210
4.36162040 7.87562880 4.39515795
2.12977140 8.28049485 9.85798785
2.94309460 9.60830355 8.98279020
2.05389700 8.34308565 8.07486210
8.33093400 6.50432295 4.41265365
8.30032400 5.14740870 5.57811915
6.84645620 6.18211785 5.36397825
10.45079540 4.05349545 8.59832625
10.57256300 5.26166160 7.20652290
11.32650300 6.01509735 8.87753055
4.87677780 10.38494700 7.57162020
6.01257200 10.02696660 8.88354045
6.52897560 9.86334705 7.18752630
8.75198460 9.28666260 8.37816180
8.93051220 8.35175640 9.88375965
10.19264060 8.27528895 8.63331990
6.41183700 6.71910675 9.61905090
6.10488340 5.69516505 8.21777565
6.44299400 6.70329180 8.51625075
4.00065020 8.10172200 5.41031220
2.69904260 8.53117680 8.95060260
7.94769940 6.17677635 5.39031360
10.27871860 5.12104845 8.25407820
5.68850040 9.70923750 7.88077635
9.10689700 8.33445030 8.79818685
8.23290880 6.89139705 8.00949720
5.16389600 7.90683165 7.89620955
4.81194500 7.40857215 6.34828845
3.86679080 7.72132545 8.92062585
8.43947760 7.08555195 6.37850115
8.93510120 5.43742605 8.50687335
--------------------------------------------------------------------------------------------------------
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 541223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4067. 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 2530
Maximum index for augmentation-charges 2271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6833989E+03 (-0.2064669E+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 = 5594.93561594
-Hartree energ DENC = -8168.38866481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.51526706
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04693684
eigenvalues EBANDS = -539.77493903
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 683.39894492 eV
energy without entropy = 683.44588176 energy(sigma->0) = 683.41459053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5818469E+03 (-0.5265251E+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 = 5594.93561594
-Hartree energ DENC = -8168.38866481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.51526706
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02520205
eigenvalues EBANDS = -1121.69395285
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.55206999 eV
energy without entropy = 101.52686794 energy(sigma->0) = 101.54366931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2466516E+03 (-0.2445679E+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 = 5594.93561594
-Hartree energ DENC = -8168.38866481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.51526706
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00657989
eigenvalues EBANDS = -1368.32696344
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.09956276 eV
energy without entropy = -145.10614265 energy(sigma->0) = -145.10175606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2304317E+02 (-0.2290540E+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 = 5594.93561594
-Hartree energ DENC = -8168.38866481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.51526706
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02383411
eigenvalues EBANDS = -1391.38738412
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.14272922 eV
energy without entropy = -168.16656333 energy(sigma->0) = -168.15067392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4948392E+00 (-0.4936644E+00)
number of electron 86.9999964 magnetization 30.9695109
augmentation part 4.2693658 magnetization 30.0715522
Broyden mixing:
rms(total) = 0.41786E+01 rms(broyden)= 0.41766E+01
rms(prec ) = 0.43759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8168.38866481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.51526706
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02506759
eigenvalues EBANDS = -1391.88345683
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.63756845 eV
energy without entropy = -168.66263604 energy(sigma->0) = -168.64592431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.9918376E+02 (-0.2957214E+02)
number of electron 86.9999970 magnetization 27.0472813
augmentation part 3.7817679 magnetization 25.7095600
Broyden mixing:
rms(total) = 0.22327E+01 rms(broyden)= 0.22301E+01
rms(prec ) = 0.23384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8362.97780616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.42068922
PAW double counting = 4223.05171967 -4202.59292850
entropy T*S EENTRO = -0.03396442
eigenvalues EBANDS = -1192.68537339
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.45380584 eV
energy without entropy = -69.41984142 energy(sigma->0) = -69.44248437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4092236E+02 (-0.3855310E+01)
number of electron 86.9999971 magnetization 22.3979662
augmentation part 3.6052579 magnetization 21.2084038
Broyden mixing:
rms(total) = 0.13561E+01 rms(broyden)= 0.13556E+01
rms(prec ) = 0.14051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8448.61747829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.39479729
PAW double counting = 5468.06530278 -5448.14898350
entropy T*S EENTRO = 0.01479190
eigenvalues EBANDS = -1117.44845801
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.37617008 eV
energy without entropy = -110.39096198 energy(sigma->0) = -110.38110072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2262301E+02 (-0.1114283E+01)
number of electron 86.9999972 magnetization 18.0007544
augmentation part 3.5541154 magnetization 16.8266960
Broyden mixing:
rms(total) = 0.83218E+00 rms(broyden)= 0.83199E+00
rms(prec ) = 0.85736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
1.3771 1.1500 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8503.27537059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.08054221
PAW double counting = 6590.89503899 -6570.97645174
entropy T*S EENTRO = 0.00583990
eigenvalues EBANDS = -1071.09263541
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.99917891 eV
energy without entropy = -133.00501880 energy(sigma->0) = -133.00112554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2651438E+02 (-0.1080373E+01)
number of electron 86.9999972 magnetization 13.9124645
augmentation part 3.5387450 magnetization 12.8255016
Broyden mixing:
rms(total) = 0.47859E+00 rms(broyden)= 0.47849E+00
rms(prec ) = 0.49186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.6253 1.6253 0.8426 0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8535.64842751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.52550264
PAW double counting = 7247.15328075 -7227.12915796
entropy T*S EENTRO = 0.00614447
eigenvalues EBANDS = -1046.78475616
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.51355602 eV
energy without entropy = -159.51970049 energy(sigma->0) = -159.51560418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1504531E+02 (-0.7834784E+00)
number of electron 86.9999972 magnetization 11.0763339
augmentation part 3.5292123 magnetization 10.0510503
Broyden mixing:
rms(total) = 0.31174E+00 rms(broyden)= 0.31160E+00
rms(prec ) = 0.32065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
1.8961 1.8961 0.8630 0.8630 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8552.27880707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.31019325
PAW double counting = 7490.51187960 -7470.36716488
entropy T*S EENTRO = 0.01440033
eigenvalues EBANDS = -1035.11322905
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.55887007 eV
energy without entropy = -174.57327039 energy(sigma->0) = -174.56367018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6258657E+01 (-0.2730403E+00)
number of electron 86.9999972 magnetization 6.7583089
augmentation part 3.5125552 magnetization 5.7356571
Broyden mixing:
rms(total) = 0.23200E+00 rms(broyden)= 0.23190E+00
rms(prec ) = 0.23903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.3237 2.3237 1.0306 1.0306 0.7261 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8557.29144631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.87424175
PAW double counting = 7471.10696987 -7450.89636187
entropy T*S EENTRO = 0.02195040
eigenvalues EBANDS = -1031.99673834
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.81752676 eV
energy without entropy = -180.83947716 energy(sigma->0) = -180.82484356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5894025E+01 (-0.3181862E+00)
number of electron 86.9999972 magnetization 4.6166948
augmentation part 3.5100858 magnetization 3.5949901
Broyden mixing:
rms(total) = 0.13090E+00 rms(broyden)= 0.13078E+00
rms(prec ) = 0.13519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
3.3630 2.3108 1.3375 0.9021 0.9021 0.6191 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8558.71898149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.97900262
PAW double counting = 7354.09460551 -7333.78326950
entropy T*S EENTRO = 0.02861235
eigenvalues EBANDS = -1031.67537933
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.71155209 eV
energy without entropy = -186.74016444 energy(sigma->0) = -186.72108954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1545738E+01 (-0.5408674E-01)
number of electron 86.9999972 magnetization 3.7964913
augmentation part 3.4972132 magnetization 2.8292696
Broyden mixing:
rms(total) = 0.93248E-01 rms(broyden)= 0.93143E-01
rms(prec ) = 0.99342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
3.8278 2.2143 1.4603 0.9020 0.9020 0.8075 0.6550 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.87641456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.61623029
PAW double counting = 7308.61087680 -7288.29648626
entropy T*S EENTRO = 0.02864991
eigenvalues EBANDS = -1029.70400432
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.25729039 eV
energy without entropy = -188.28594030 energy(sigma->0) = -188.26684036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5839172E+00 (-0.9968700E-02)
number of electron 86.9999972 magnetization 2.5155076
augmentation part 3.5023163 magnetization 1.5434955
Broyden mixing:
rms(total) = 0.66774E-01 rms(broyden)= 0.66680E-01
rms(prec ) = 0.70359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
4.7921 2.1943 1.5873 1.0342 1.0342 0.7727 0.7145 0.6198 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.80923216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.01773794
PAW double counting = 7292.55359759 -7272.23965763
entropy T*S EENTRO = 0.02946795
eigenvalues EBANDS = -1029.75697900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.84120755 eV
energy without entropy = -188.87067550 energy(sigma->0) = -188.85103020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7879543E+00 (-0.9250326E-02)
number of electron 86.9999972 magnetization 1.8751428
augmentation part 3.5021994 magnetization 0.9035028
Broyden mixing:
rms(total) = 0.45168E-01 rms(broyden)= 0.45153E-01
rms(prec ) = 0.48337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
5.3364 2.0927 2.0927 1.2481 0.9651 0.9651 0.7199 0.6154 0.6407 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8561.26234607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.18543905
PAW double counting = 7266.99491361 -7246.68805519
entropy T*S EENTRO = 0.03055475
eigenvalues EBANDS = -1029.25352572
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.62916183 eV
energy without entropy = -189.65971657 energy(sigma->0) = -189.63934674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4631412E+00 (-0.2470218E-02)
number of electron 86.9999972 magnetization 1.4475023
augmentation part 3.4987294 magnetization 0.4788740
Broyden mixing:
rms(total) = 0.24791E-01 rms(broyden)= 0.24769E-01
rms(prec ) = 0.26484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
5.8720 2.3087 2.3087 1.4455 1.0411 1.0411 0.7778 0.7778 0.6133 0.6066
0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8561.72283087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73682379
PAW double counting = 7267.74490549 -7247.44990563
entropy T*S EENTRO = 0.03054123
eigenvalues EBANDS = -1028.79569477
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.09230301 eV
energy without entropy = -190.12284424 energy(sigma->0) = -190.10248342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3895599E+00 (-0.1232344E-02)
number of electron 86.9999972 magnetization 1.2717303
augmentation part 3.4977351 magnetization 0.2933910
Broyden mixing:
rms(total) = 0.14107E-01 rms(broyden)= 0.14092E-01
rms(prec ) = 0.15251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
6.2276 2.7367 2.3047 1.6547 1.1011 1.1011 0.9018 0.7388 0.6445 0.6445
0.6533 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8561.42712054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.32433477
PAW double counting = 7269.67124232 -7249.37512622
entropy T*S EENTRO = 0.03030196
eigenvalues EBANDS = -1029.06935300
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.48186294 eV
energy without entropy = -190.51216490 energy(sigma->0) = -190.49196359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1735115E+00 (-0.2645907E-03)
number of electron 86.9999972 magnetization 1.1857299
augmentation part 3.4975731 magnetization 0.2029496
Broyden mixing:
rms(total) = 0.86704E-02 rms(broyden)= 0.86615E-02
rms(prec ) = 0.96201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
6.4615 3.1308 2.1193 1.7686 1.1775 1.1775 0.9521 0.9521 0.6251 0.6251
0.7063 0.7063 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8561.17629194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.14002461
PAW double counting = 7274.51182279 -7254.21359519
entropy T*S EENTRO = 0.03044146
eigenvalues EBANDS = -1029.31163390
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.65537442 eV
energy without entropy = -190.68581588 energy(sigma->0) = -190.66552158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9246468E-01 (-0.1487853E-03)
number of electron 86.9999972 magnetization 1.1309886
augmentation part 3.4980947 magnetization 0.1486650
Broyden mixing:
rms(total) = 0.50030E-02 rms(broyden)= 0.49985E-02
rms(prec ) = 0.57652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
6.6743 3.5428 1.9986 1.9986 1.5306 1.1054 1.1054 0.9360 0.6752 0.6752
0.7451 0.6516 0.6516 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.93841044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.03700927
PAW double counting = 7277.57403806 -7257.27292075
entropy T*S EENTRO = 0.03065834
eigenvalues EBANDS = -1029.54207133
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.74783910 eV
energy without entropy = -190.77849744 energy(sigma->0) = -190.75805855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7362248E-01 (-0.8155395E-04)
number of electron 86.9999972 magnetization 1.1185595
augmentation part 3.4983031 magnetization 0.1352216
Broyden mixing:
rms(total) = 0.31125E-02 rms(broyden)= 0.31100E-02
rms(prec ) = 0.37114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
6.7447 3.7623 2.1256 2.1256 1.4805 1.0567 1.0567 0.9477 0.9477 0.7182
0.7182 0.6408 0.6408 0.6250 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.80846970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.95976780
PAW double counting = 7280.53045616 -7260.22805880
entropy T*S EENTRO = 0.03068416
eigenvalues EBANDS = -1029.66969894
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.82146158 eV
energy without entropy = -190.85214573 energy(sigma->0) = -190.83168963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1109497E-01 (-0.2347776E-04)
number of electron 86.9999972 magnetization 1.1071500
augmentation part 3.4979013 magnetization 0.1243648
Broyden mixing:
rms(total) = 0.19382E-02 rms(broyden)= 0.19365E-02
rms(prec ) = 0.24666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6320
6.8282 3.9019 2.2468 2.2468 1.4236 1.3187 1.3187 1.0335 1.0335 0.8538
0.6494 0.6494 0.7418 0.6273 0.6273 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.81626491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.95000192
PAW double counting = 7281.12025410 -7260.81826975
entropy T*S EENTRO = 0.03054173
eigenvalues EBANDS = -1029.66267739
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83255655 eV
energy without entropy = -190.86309828 energy(sigma->0) = -190.84273713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4770220E-02 (-0.1847731E-04)
number of electron 86.9999972 magnetization 1.1041458
augmentation part 3.4977640 magnetization 0.1219490
Broyden mixing:
rms(total) = 0.17437E-02 rms(broyden)= 0.17425E-02
rms(prec ) = 0.21254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
6.8708 4.0061 2.3009 2.3009 1.5778 1.5778 0.9629 0.9629 1.0099 1.0099
0.8473 0.6642 0.6642 0.6759 0.6325 0.6325 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.80289511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.94443245
PAW double counting = 7280.69926701 -7260.39742612
entropy T*S EENTRO = 0.03049923
eigenvalues EBANDS = -1029.67506198
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83732677 eV
energy without entropy = -190.86782600 energy(sigma->0) = -190.84749318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.9036168E-03 (-0.4487772E-05)
number of electron 86.9999972 magnetization 1.1042799
augmentation part 3.4978562 magnetization 0.1213724
Broyden mixing:
rms(total) = 0.88091E-03 rms(broyden)= 0.87913E-03
rms(prec ) = 0.12359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
6.8887 4.1012 2.4034 2.4034 1.6018 1.6018 1.0478 1.0478 1.0503 1.0503
0.9116 0.6667 0.6667 0.7658 0.6195 0.6195 0.6102 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.78878746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.94291352
PAW double counting = 7280.41213066 -7260.11031811
entropy T*S EENTRO = 0.03057518
eigenvalues EBANDS = -1029.68860192
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83823039 eV
energy without entropy = -190.86880556 energy(sigma->0) = -190.84842211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.4426329E-03 (-0.2758772E-05)
number of electron 86.9999972 magnetization 1.1047402
augmentation part 3.4979150 magnetization 0.1217968
Broyden mixing:
rms(total) = 0.48384E-03 rms(broyden)= 0.48301E-03
rms(prec ) = 0.82204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
6.8985 4.1989 2.4830 2.4830 1.7463 1.7463 1.0339 1.0339 1.1181 1.1181
0.9579 0.9579 0.6664 0.6664 0.7362 0.6189 0.6189 0.6090 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.77525553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.94126622
PAW double counting = 7280.00203976 -7259.70027382
entropy T*S EENTRO = 0.03059862
eigenvalues EBANDS = -1029.70090602
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83867302 eV
energy without entropy = -190.86927163 energy(sigma->0) = -190.84887256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.4543959E-03 (-0.2173858E-05)
number of electron 86.9999972 magnetization 1.1050692
augmentation part 3.4979640 magnetization 0.1219324
Broyden mixing:
rms(total) = 0.48579E-03 rms(broyden)= 0.48552E-03
rms(prec ) = 0.66713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
6.8999 4.2946 2.4843 2.4843 2.0382 1.5559 1.4282 1.0307 1.0307 1.0591
1.0591 1.0000 0.6622 0.6622 0.7880 0.7487 0.6171 0.6171 0.6128 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.77078042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93976481
PAW double counting = 7279.59092631 -7259.28920994
entropy T*S EENTRO = 0.03060489
eigenvalues EBANDS = -1029.70429081
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83912742 eV
energy without entropy = -190.86973230 energy(sigma->0) = -190.84932904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2677936E-03 (-0.6926991E-06)
number of electron 86.9999972 magnetization 1.1053536
augmentation part 3.4979368 magnetization 0.1223601
Broyden mixing:
rms(total) = 0.27976E-03 rms(broyden)= 0.27963E-03
rms(prec ) = 0.41677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
6.9085 4.3881 3.0410 2.2786 2.2786 1.5713 1.5713 1.0769 1.0769 1.1176
1.1176 0.9270 0.9270 0.6642 0.6642 0.7693 0.7108 0.6177 0.6177 0.6115
0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.78284370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93941054
PAW double counting = 7279.59156090 -7259.28994699
entropy T*S EENTRO = 0.03058766
eigenvalues EBANDS = -1029.69202137
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83939521 eV
energy without entropy = -190.86998287 energy(sigma->0) = -190.84959110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3581518E-03 (-0.9724972E-06)
number of electron 86.9999972 magnetization 1.1059956
augmentation part 3.4978895 magnetization 0.1231746
Broyden mixing:
rms(total) = 0.21495E-03 rms(broyden)= 0.21444E-03
rms(prec ) = 0.28462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
6.9153 4.6883 3.7070 2.4307 2.4307 1.7246 1.7246 1.0716 1.0716 1.2080
1.2080 0.9821 0.9821 0.8759 0.6646 0.6646 0.7650 0.6194 0.6194 0.6728
0.6093 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.79850268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93873002
PAW double counting = 7279.67118465 -7259.36961312
entropy T*S EENTRO = 0.03057191
eigenvalues EBANDS = -1029.67598189
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83975336 eV
energy without entropy = -190.87032527 energy(sigma->0) = -190.84994400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1839331E-03 (-0.2386421E-06)
number of electron 86.9999972 magnetization 1.1063681
augmentation part 3.4978924 magnetization 0.1235688
Broyden mixing:
rms(total) = 0.14025E-03 rms(broyden)= 0.14019E-03
rms(prec ) = 0.17744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6846
6.9147 5.5634 4.0607 2.4902 2.4902 1.7606 1.7606 1.0908 1.0908 1.2210
1.2210 1.0856 0.9800 0.8834 0.8834 0.6651 0.6651 0.7766 0.6194 0.6194
0.6644 0.6114 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.81035800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93828963
PAW double counting = 7279.77216864 -7259.47056618
entropy T*S EENTRO = 0.03057981
eigenvalues EBANDS = -1029.66390895
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83993729 eV
energy without entropy = -190.87051710 energy(sigma->0) = -190.85013056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4051017E-04 (-0.1111554E-06)
number of electron 86.9999976 magnetization 1.1064640
augmentation part 3.4979061 magnetization 0.1236491
Broyden mixing:
rms(total) = 0.56718E-04 rms(broyden)= 0.56584E-04
rms(prec ) = 0.88098E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
6.9417 6.4318 4.1627 2.6909 2.1575 2.1575 1.6421 1.6421 1.0882 1.0882
1.1599 1.1599 0.9816 0.9816 0.8843 0.7989 0.6640 0.6640 0.7213 0.6175
0.6175 0.6560 0.6138 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.81770353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93805849
PAW double counting = 7279.77275317 -7259.47112600
entropy T*S EENTRO = 0.03058730
eigenvalues EBANDS = -1029.65640499
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83997780 eV
energy without entropy = -190.87056510 energy(sigma->0) = -190.85017357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.2343703E-04 ( 0.1688496E-04)
number of electron 86.9999972 magnetization 1.1065394
augmentation part 3.4979119 magnetization 0.1237173
Broyden mixing:
rms(total) = 0.53146E-04 rms(broyden)= 0.53119E-04
rms(prec ) = 0.73397E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
7.0713 6.8379 4.1839 2.8149 2.2384 2.2384 1.7113 1.7113 1.0916 1.0916
1.1766 1.0921 1.0921 0.9542 0.9542 0.8194 0.8194 0.6642 0.6642 0.6926
0.6192 0.6192 0.6477 0.6148 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.82505840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93806341
PAW double counting = 7279.77037327 -7259.46873973
entropy T*S EENTRO = 0.03058829
eigenvalues EBANDS = -1029.64908583
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84000124 eV
energy without entropy = -190.87058953 energy(sigma->0) = -190.85019734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1013414E-04 ( 0.1441549E-04)
number of electron 86.9999972 magnetization 1.1065690
augmentation part 3.4979116 magnetization 0.1237290
Broyden mixing:
rms(total) = 0.34049E-04 rms(broyden)= 0.33997E-04
rms(prec ) = 0.46588E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
7.5017 6.8916 4.2201 2.9860 2.3543 2.3543 1.7381 1.7381 1.3455 1.1001
1.1001 1.1687 1.1687 0.9676 0.9676 0.8617 0.8617 0.6634 0.6634 0.6203
0.6203 0.6779 0.6779 0.6257 0.6204 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.83453546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93822487
PAW double counting = 7279.79555981 -7259.49392804
entropy T*S EENTRO = 0.03058769
eigenvalues EBANDS = -1029.63977799
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84001137 eV
energy without entropy = -190.87059906 energy(sigma->0) = -190.85020727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6186202E-05 ( 0.1442628E-04)
number of electron 86.9999972 magnetization 1.1065904
augmentation part 3.4979079 magnetization 0.1237500
Broyden mixing:
rms(total) = 0.21444E-04 rms(broyden)= 0.21430E-04
rms(prec ) = 0.29648E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
7.7040 6.8930 4.2637 3.1341 2.4375 2.4375 1.7467 1.7467 1.3228 1.3228
1.0989 1.0989 1.1042 1.1042 0.9780 0.9780 0.8272 0.8272 0.6644 0.6644
0.7012 0.6193 0.6193 0.6701 0.6251 0.6123 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84058355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93832378
PAW double counting = 7279.79837729 -7259.49674879
entropy T*S EENTRO = 0.03058665
eigenvalues EBANDS = -1029.63383069
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84001756 eV
energy without entropy = -190.87060421 energy(sigma->0) = -190.85021311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5363943E-05 ( 0.1443236E-04)
number of electron 86.9999972 magnetization 1.1066134
augmentation part 3.4979059 magnetization 0.1237791
Broyden mixing:
rms(total) = 0.16980E-04 rms(broyden)= 0.16957E-04
rms(prec ) = 0.21525E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
7.9161 6.8934 4.3360 3.4762 2.5132 2.5132 1.8009 1.8009 1.5264 1.5264
1.1012 1.1012 1.1902 1.1902 0.9871 0.9871 0.8987 0.8116 0.6645 0.6645
0.7395 0.7395 0.6817 0.6186 0.6186 0.6123 0.6166 0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84465932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93836561
PAW double counting = 7279.78731853 -7259.48568826
entropy T*S EENTRO = 0.03058659
eigenvalues EBANDS = -1029.62980383
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84002292 eV
energy without entropy = -190.87060951 energy(sigma->0) = -190.85021845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2915051E-04 (-0.1167461E-05)
number of electron 86.9999972 magnetization 1.1066196
augmentation part 3.4979067 magnetization 0.1237850
Broyden mixing:
rms(total) = 0.10204E-04 rms(broyden)= 0.10177E-04
rms(prec ) = 0.12624E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
8.1783 6.8931 4.5724 3.9681 2.6139 2.2423 2.2423 1.7845 1.7845 1.1024
1.1024 1.2840 1.1663 1.1663 1.0933 1.0009 1.0009 0.6647 0.6647 0.7835
0.7835 0.7753 0.7042 0.6181 0.6181 0.6509 0.6155 0.6054 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84788350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93840836
PAW double counting = 7279.78288169 -7259.48124845
entropy T*S EENTRO = 0.03058735
eigenvalues EBANDS = -1029.62665528
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005208 eV
energy without entropy = -190.87063943 energy(sigma->0) = -190.85024786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5643924E-06 ( 0.3999657E-04)
number of electron 86.9999972 magnetization 1.1066218
augmentation part 3.4979071 magnetization 0.1237858
Broyden mixing:
rms(total) = 0.80156E-05 rms(broyden)= 0.79601E-05
rms(prec ) = 0.96814E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
8.2302 6.8916 4.6724 3.9991 2.6545 2.2356 2.2356 1.7805 1.7805 1.1037
1.1037 1.1697 1.1697 1.2356 1.0307 1.0307 1.0318 0.7749 0.7749 0.7867
0.6649 0.6649 0.6166 0.6166 0.6688 0.6390 0.6158 0.5936 0.5713 0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84882959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842192
PAW double counting = 7279.78294702 -7259.48131416
entropy T*S EENTRO = 0.03058758
eigenvalues EBANDS = -1029.62572317
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005264 eV
energy without entropy = -190.87064022 energy(sigma->0) = -190.85024850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1750786E-06 ( 0.4000255E-04)
number of electron 86.9999972 magnetization 1.1066325
augmentation part 3.4979068 magnetization 0.1237953
Broyden mixing:
rms(total) = 0.55564E-05 rms(broyden)= 0.55490E-05
rms(prec ) = 0.73522E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
8.3643 6.8903 4.9203 4.0724 2.6424 2.3017 2.0588 1.8162 1.8162 1.3652
1.2385 1.2385 1.0964 1.0964 1.0739 1.0739 0.8955 0.8955 0.9159 0.8132
0.6645 0.6645 0.7019 0.7019 0.6165 0.6165 0.6405 0.6178 0.6178 0.6182
0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84902134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842316
PAW double counting = 7279.78337480 -7259.48174257
entropy T*S EENTRO = 0.03058754
eigenvalues EBANDS = -1029.62553216
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005281 eV
energy without entropy = -190.87064036 energy(sigma->0) = -190.85024866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4670965E-06 ( 0.4001003E-04)
number of electron 86.9999972 magnetization 1.1066447
augmentation part 3.4979072 magnetization 0.1238061
Broyden mixing:
rms(total) = 0.38279E-05 rms(broyden)= 0.38226E-05
rms(prec ) = 0.52819E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
8.6274 6.8931 5.3757 4.1592 2.5625 2.5625 2.0468 2.0468 1.6172 1.6172
1.3009 1.3009 1.1013 1.1013 1.1264 1.1264 1.0473 0.8835 0.8835 0.8186
0.8186 0.6641 0.6641 0.7016 0.7016 0.6296 0.6296 0.6066 0.6066 0.6081
0.6081 0.5649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84936882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842214
PAW double counting = 7279.78310557 -7259.48147291
entropy T*S EENTRO = 0.03058755
eigenvalues EBANDS = -1029.62518456
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005328 eV
energy without entropy = -190.87064083 energy(sigma->0) = -190.85024913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4573185E-06 ( 0.4001316E-04)
number of electron 86.9999972 magnetization 1.1066470
augmentation part 3.4979076 magnetization 0.1238084
Broyden mixing:
rms(total) = 0.37769E-05 rms(broyden)= 0.37732E-05
rms(prec ) = 0.46035E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
8.7663 6.8931 5.5658 4.1851 2.7330 2.3551 2.1533 2.1533 1.6834 1.6834
1.3469 1.1124 1.1124 1.0476 1.0476 1.1039 1.1039 0.9824 0.9824 0.8211
0.8211 0.6647 0.6647 0.7411 0.7411 0.6181 0.6181 0.6535 0.6535 0.6053
0.6053 0.5970 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84967948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842026
PAW double counting = 7279.78282762 -7259.48119454
entropy T*S EENTRO = 0.03058771
eigenvalues EBANDS = -1029.62487306
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005374 eV
energy without entropy = -190.87064145 energy(sigma->0) = -190.85024964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1242233E-06 ( 0.4001667E-04)
number of electron 86.9999972 magnetization 1.1066503
augmentation part 3.4979078 magnetization 0.1238120
Broyden mixing:
rms(total) = 0.33461E-05 rms(broyden)= 0.33421E-05
rms(prec ) = 0.40597E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
8.8259 6.8924 5.6387 4.1899 2.7127 2.4783 2.1736 2.1736 1.7001 1.7001
1.3951 1.1400 1.1400 1.0814 1.0814 1.0659 1.0659 0.9884 0.9884 0.8390
0.8390 0.6647 0.6647 0.7301 0.7301 0.6871 0.6187 0.6187 0.6322 0.6052
0.6052 0.5817 0.5277 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84978230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842105
PAW double counting = 7279.78329914 -7259.48166675
entropy T*S EENTRO = 0.03058779
eigenvalues EBANDS = -1029.62477053
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005386 eV
energy without entropy = -190.87064165 energy(sigma->0) = -190.85024979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1421117E-06 ( 0.4001605E-04)
number of electron 86.9999972 magnetization 1.1066528
augmentation part 3.4979078 magnetization 0.1238148
Broyden mixing:
rms(total) = 0.33058E-05 rms(broyden)= 0.32987E-05
rms(prec ) = 0.38419E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6924
8.8563 6.8916 5.6797 4.1882 2.6695 2.6695 2.1975 2.1975 1.7041 1.7041
1.3878 1.1558 1.1558 1.0882 1.0882 1.0677 1.0677 0.9706 0.9706 0.6971
0.6971 0.8362 0.8362 0.6644 0.6644 0.6871 0.6871 0.6883 0.6177 0.6177
0.6072 0.6062 0.6062 0.5055 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84987220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842163
PAW double counting = 7279.78377565 -7259.48214377
entropy T*S EENTRO = 0.03058778
eigenvalues EBANDS = -1029.62468084
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005401 eV
energy without entropy = -190.87064178 energy(sigma->0) = -190.85024993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.9325504E-07 ( 0.4002513E-04)
number of electron 86.9999972 magnetization 1.1066551
augmentation part 3.4979073 magnetization 0.1238170
Broyden mixing:
rms(total) = 0.24478E-05 rms(broyden)= 0.24434E-05
rms(prec ) = 0.28759E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
8.9080 6.8920 5.7627 4.2018 2.7519 2.7519 2.1865 2.1865 1.7526 1.7526
1.3887 1.2562 1.2562 1.0964 1.0964 1.0770 1.0770 0.9890 0.9890 0.7337
0.7337 0.8428 0.8428 0.6646 0.6646 0.7112 0.7112 0.6177 0.6177 0.6581
0.6469 0.6083 0.5688 0.5688 0.5402 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.84996111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842315
PAW double counting = 7279.78414242 -7259.48251093
entropy T*S EENTRO = 0.03058771
eigenvalues EBANDS = -1029.62459309
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005410 eV
energy without entropy = -190.87064181 energy(sigma->0) = -190.85025000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6632217E-07 ( 0.4002837E-04)
number of electron 86.9999972 magnetization 1.1066553
augmentation part 3.4979070 magnetization 0.1238172
Broyden mixing:
rms(total) = 0.33098E-05 rms(broyden)= 0.32920E-05
rms(prec ) = 0.35492E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
8.9094 6.8923 5.7666 4.2027 2.7523 2.7523 2.1716 2.1716 1.7628 1.7628
1.3947 1.2615 1.2615 1.0958 1.0958 1.0767 1.0767 0.9877 0.9877 0.0925
0.7157 0.7157 0.8368 0.8368 0.6645 0.6645 0.7111 0.7111 0.6205 0.6205
0.6594 0.6391 0.6086 0.5744 0.5744 0.5539 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85002690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842374
PAW double counting = 7279.78417761 -7259.48254613
entropy T*S EENTRO = 0.03058765
eigenvalues EBANDS = -1029.62452788
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005417 eV
energy without entropy = -190.87064181 energy(sigma->0) = -190.85025005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1923490E-07 ( 0.4003174E-04)
number of electron 86.9999972 magnetization 1.1066553
augmentation part 3.4979069 magnetization 0.1238172
Broyden mixing:
rms(total) = 0.38852E-05 rms(broyden)= 0.38788E-05
rms(prec ) = 0.41096E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
8.9097 6.8923 5.7668 4.2028 2.7531 2.7531 2.1718 2.1718 1.7626 1.7626
1.3944 1.2602 1.2602 1.0957 1.0957 1.0767 1.0767 0.9875 0.9875 0.0619
0.0619 0.7121 0.7121 0.8367 0.8367 0.6645 0.6645 0.7106 0.7106 0.6207
0.6207 0.6598 0.6381 0.6088 0.5741 0.5741 0.5571 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85002484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842355
PAW double counting = 7279.78411823 -7259.48248667
entropy T*S EENTRO = 0.03058765
eigenvalues EBANDS = -1029.62452987
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005418 eV
energy without entropy = -190.87064184 energy(sigma->0) = -190.85025007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5638958E-07 ( 0.4000877E-04)
number of electron 86.9999972 magnetization 1.1066555
augmentation part 3.4979067 magnetization 0.1238172
Broyden mixing:
rms(total) = 0.72679E-05 rms(broyden)= 0.72380E-05
rms(prec ) = 0.74964E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
8.9152 6.8922 5.7796 4.2039 2.7438 2.7438 2.1618 2.1618 1.7731 1.7731
1.2864 1.2864 1.3878 1.0973 1.0973 1.0759 1.0759 0.9839 0.9839 0.0738
0.0738 0.6882 0.6882 0.8549 0.8549 0.1997 0.6647 0.6647 0.7087 0.7087
0.6730 0.6184 0.6184 0.6334 0.6096 0.5867 0.5867 0.4989 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85002486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842356
PAW double counting = 7279.78412121 -7259.48248967
entropy T*S EENTRO = 0.03058765
eigenvalues EBANDS = -1029.62452989
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005424 eV
energy without entropy = -190.87064189 energy(sigma->0) = -190.85025012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6609162E-07 ( 0.4002180E-04)
number of electron 86.9999972 magnetization 1.1066555
augmentation part 3.4979069 magnetization 0.1238175
Broyden mixing:
rms(total) = 0.79485E-05 rms(broyden)= 0.79375E-05
rms(prec ) = 0.81836E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
8.9212 6.8926 5.7852 4.2075 2.8434 2.6378 2.1571 2.1571 1.7794 1.7794
1.2901 1.2901 1.3917 1.0972 1.0972 1.0734 1.0734 0.9821 0.9821 0.0552
0.0870 0.0870 0.6630 0.6630 0.8536 0.8536 0.6649 0.6649 0.7169 0.7169
0.6790 0.6186 0.6186 0.6320 0.6077 0.5808 0.5808 0.2732 0.5295 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85003738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842394
PAW double counting = 7279.78411444 -7259.48248288
entropy T*S EENTRO = 0.03058765
eigenvalues EBANDS = -1029.62451783
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005431 eV
energy without entropy = -190.87064195 energy(sigma->0) = -190.85025019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6564142E-07 ( 0.4007964E-04)
number of electron 86.9999972 magnetization 1.1066555
augmentation part 3.4979069 magnetization 0.1238176
Broyden mixing:
rms(total) = 0.76698E-05 rms(broyden)= 0.76662E-05
rms(prec ) = 0.79051E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
8.9217 6.8926 5.7845 4.2081 2.8585 2.6164 2.1578 2.1578 1.7825 1.7825
1.2888 1.2888 1.3948 1.0973 1.0973 1.0748 1.0748 0.9847 0.9847 0.0432
0.0432 0.0809 0.0809 0.6669 0.6669 0.8528 0.8528 0.6650 0.6650 0.7148
0.7148 0.6783 0.6190 0.6190 0.6308 0.6084 0.5826 0.5826 0.5377 0.4952
0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85003548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842381
PAW double counting = 7279.78413561 -7259.48250403
entropy T*S EENTRO = 0.03058765
eigenvalues EBANDS = -1029.62451969
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84005437 eV
energy without entropy = -190.87064202 energy(sigma->0) = -190.85025025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1657933E+03 (-0.1657899E+03)
number of electron 86.9999950 magnetization 1.1065859
augmentation part 3.3806648 magnetization 0.0063452
Broyden mixing:
rms(total) = 0.72525E+00 rms(broyden)= 0.72418E+00
rms(prec ) = 0.75571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
8.9218 6.8926 5.7845 4.2081 2.8616 2.6249 2.1552 2.1552 1.7836 1.7836
1.2869 1.2869 1.3896 1.0973 1.0973 1.0745 1.0745 0.9845 0.9845 0.6707
0.6707 0.0435 0.0435 0.0802 0.0802 0.0000 0.8540 0.8540 0.6649 0.6649
0.7161 0.7161 0.6777 0.6192 0.6192 0.6326 0.6081 0.5784 0.5784 0.5433
0.4976 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85003588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93842382
PAW double counting = 7279.78413451 -7259.48250293
entropy T*S EENTRO = 0.03059243
eigenvalues EBANDS = -1195.41779720
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.63332750 eV
energy without entropy = -356.66391993 energy(sigma->0) = -356.64352497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.1660084E+03 (-0.4759897E+02)
number of electron 86.9999972 magnetization 1.1082959
augmentation part 3.4849784 magnetization 0.1121802
Broyden mixing:
rms(total) = 0.47147E-01 rms(broyden)= 0.38298E-01
rms(prec ) = 0.39410E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
8.9219 6.8927 5.7849 4.2084 2.8624 2.6232 2.1543 2.1543 1.7855 1.7855
1.2859 1.2859 1.3883 1.0973 1.0973 1.0743 1.0743 0.9851 0.9851 0.6685
0.6685 0.8541 0.8541 0.6650 0.6650 0.7172 0.7172 0.6771 0.6193 0.6193
0.6332 0.6082 0.5778 0.5778 0.5439 0.4982 0.0803 0.0803 0.0434 0.0434
0.0000 0.0000 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.83906328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.98210415
PAW double counting = 7279.85387966 -7259.55222708
entropy T*S EENTRO = 0.03067515
eigenvalues EBANDS = -1029.46411500
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.62488866 eV
energy without entropy = -190.65556380 energy(sigma->0) = -190.63511371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.2065099E+00 (-0.1502894E+00)
number of electron 86.9999972 magnetization 1.1078193
augmentation part 3.4982779 magnetization 0.1237886
Broyden mixing:
rms(total) = 0.11149E-01 rms(broyden)= 0.52866E-02
rms(prec ) = 0.54071E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
8.9223 6.8929 5.7860 4.2087 2.8641 2.6235 2.1497 2.1497 1.7917 1.7917
1.2857 1.2857 1.3807 1.0973 1.0973 1.0731 1.0731 0.9854 0.9854 0.6678
0.6678 0.0515 0.0515 0.0721 0.0721 0.0164 0.0000 0.0021 0.8563 0.8563
0.6650 0.6650 0.7160 0.7160 0.6745 0.6193 0.6193 0.6349 0.6081 0.5793
0.5793 0.5433 0.4941 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.85717681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.94433996
PAW double counting = 7278.51260534 -7258.20843111
entropy T*S EENTRO = 0.03059495
eigenvalues EBANDS = -1029.61718867
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.83139859 eV
energy without entropy = -190.86199355 energy(sigma->0) = -190.84159691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1807260E-01 (-0.1670957E-02)
number of electron 86.9999972 magnetization 1.1077842
augmentation part 3.4987192 magnetization 0.1251093
Broyden mixing:
rms(total) = 0.60411E-02 rms(broyden)= 0.57112E-02
rms(prec ) = 0.58111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
8.8466 6.8379 5.7804 4.1340 2.9616 2.6399 1.8784 1.8784 1.4136 1.4136
1.2449 1.2449 1.1284 1.1284 1.0665 1.0665 0.1021 0.1021 0.0735 0.0735
0.0426 0.0426 0.0000 0.0038 0.6638 0.6638 0.2712 0.8049 0.7799 0.7799
0.6600 0.6600 0.4958 0.5574 0.5574 0.6596 0.6321 0.6321 0.6219 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.83228574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93783700
PAW double counting = 7278.27460976 -7257.97078896
entropy T*S EENTRO = 0.03054616
eigenvalues EBANDS = -1029.65324716
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.84947119 eV
energy without entropy = -190.88001736 energy(sigma->0) = -190.85965325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.9786688E+02 (-0.9662222E+02)
number of electron 86.9997348 magnetization 1.1077650
augmentation part 3.2774919 magnetization -0.0956882
Broyden mixing:
rms(total) = 0.14956E+01 rms(broyden)= 0.14934E+01
rms(prec ) = 0.15263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
8.8511 6.8378 5.7830 4.1341 2.9581 2.6382 1.8794 1.8794 1.4149 1.4149
1.2424 1.2424 1.1284 1.1284 1.0660 1.0660 0.6657 0.6657 0.0986 0.0986
0.0739 0.0739 0.0429 0.0429 0.0080 0.0004 0.0000 0.2691 0.8011 0.7835
0.7835 0.6606 0.6606 0.6611 0.6305 0.6305 0.6190 0.5548 0.5548 0.5119
0.5494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.86964855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93953370
PAW double counting = 7279.80163897 -7259.49786697
entropy T*S EENTRO = 0.03053546
eigenvalues EBANDS = -1127.48440209
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.71635173 eV
energy without entropy = -288.74688720 energy(sigma->0) = -288.72653022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2645560E+03 (-0.4102833E+03)
number of electron 86.9929221 magnetization 1.1078145
augmentation part 3.2393208 magnetization -0.1273546
Broyden mixing:
rms(total) = 0.58103E+01 rms(broyden)= 0.58100E+01
rms(prec ) = 0.58200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
8.8508 6.8385 5.7822 4.1348 2.9592 2.6382 1.8793 1.8793 1.4148 1.4148
1.2421 1.2421 1.1285 1.1285 1.0660 1.0660 0.6660 0.6660 0.8013 0.7838
0.7838 0.6607 0.6607 0.6611 0.6314 0.6314 0.6198 0.5495 0.5495 0.5625
0.5069 0.2681 0.0912 0.0912 0.0807 0.0807 0.0423 0.0423 0.0080 0.0004
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.86470685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.04711927
PAW double counting = 7279.98546360 -7259.68171673
entropy T*S EENTRO = 0.04160136
eigenvalues EBANDS = -1392.16393225
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553.27231385 eV
energy without entropy = -553.31391521 energy(sigma->0) = -553.28618097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4747765E+06 (-0.4709320E+06)
number of electron 87.7114357 magnetization 1.1575296
augmentation part 0.9980427 magnetization -38.5938618
Broyden mixing:
rms(total) = 0.15065E+03 rms(broyden)= 0.15065E+03
rms(prec ) = 0.15069E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
8.8511 6.8406 5.7817 4.1369 2.9400 2.6435 1.8624 1.8624 1.4305 1.4305
1.2413 1.2413 1.1288 1.1288 1.0632 1.0632 0.6607 0.6607 0.8063 0.7837
0.7837 0.6618 0.6618 0.6736 0.6269 0.6269 0.6179 0.5514 0.5514 0.5579
0.5098 0.2754 0.1408 0.1408 0.0669 0.0676 0.0676 0.0348 0.0015 0.0015
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8560.86669517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.02027985
PAW double counting = 7280.07284478 -7259.76907202
entropy T*S EENTRO = 0.00387728
eigenvalues EBANDS = -476168.61750190
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475329.79240944 eV
energy without entropy = -475329.79628672 energy(sigma->0) = -475329.79370187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.4685675E+06 (-0.7136982E+04)
number of electron 86.5508236 magnetization 1.1549918
augmentation part 2.1038404 magnetization -7.1697809
Broyden mixing:
rms(total) = 0.87771E+02 rms(broyden)= 0.87770E+02
rms(prec ) = 0.87796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
8.8524 6.8406 5.7863 4.1365 2.9555 2.6474 1.8524 1.8524 1.4326 1.4326
1.2480 1.2480 1.1294 1.1294 1.0579 1.0579 0.6678 0.6678 0.1675 0.1675
0.8260 0.7623 0.7623 0.6618 0.6618 0.2968 0.6549 0.6549 0.6177 0.6177
0.5233 0.5233 0.5646 0.5646 0.0890 0.0651 0.0651 0.0295 0.0015 0.0015
0.0013 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8562.11521483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.63592364
PAW double counting = 7314.51362274 -7294.20745372
entropy T*S EENTRO = -0.02531095
eigenvalues EBANDS = -7601.41296646
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6762.24754182 eV
energy without entropy = -6762.22223087 energy(sigma->0) = -6762.23910484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1686758E+04 (-0.9440114E+03)
number of electron 89.2299294 magnetization 2.2601505
augmentation part 1.8273969 magnetization -16.7032378
Broyden mixing:
rms(total) = 0.46326E+02 rms(broyden)= 0.46325E+02
rms(prec ) = 0.46371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
8.7828 5.9265 4.7109 3.1057 2.2695 1.8862 1.8862 1.2285 1.2285 1.1388
1.1388 1.0183 1.0183 0.9136 0.6451 0.6451 0.7968 0.7968 0.6825 0.6825
0.5836 0.5836 0.6175 0.5752 0.5185 0.5185 0.2914 0.1691 0.1691 0.0808
0.0714 0.0714 0.0276 0.0022 0.0021 0.0021 0.0013 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8561.06670053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.40495042
PAW double counting = 7355.83612942 -7335.53694845
entropy T*S EENTRO = 0.05224433
eigenvalues EBANDS = -5914.54261715
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5075.48908421 eV
energy without entropy = -5075.54132854 energy(sigma->0) = -5075.50649899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6571751E+04 (-0.6992448E+04)
number of electron 89.8070059 magnetization 2.2898936
augmentation part 1.7692767 magnetization -21.5485689
Broyden mixing:
rms(total) = 0.55668E+02 rms(broyden)= 0.55668E+02
rms(prec ) = 0.55717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
8.7828 5.9274 4.7127 3.1026 2.2523 1.8920 1.8920 1.2483 1.2483 1.1094
1.1094 1.0193 1.0193 0.9169 0.6536 0.6536 0.7955 0.7955 0.6813 0.6813
0.5907 0.5907 0.6169 0.5846 0.5089 0.5089 0.2895 0.1770 0.1770 0.0809
0.0704 0.0704 0.0289 0.0070 0.0070 0.0045 0.0045 0.0024 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8555.08915381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.39362968
PAW double counting = 7503.43454163 -7483.03524306
entropy T*S EENTRO = -0.01417461
eigenvalues EBANDS = -12493.29394650
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11647.24048891 eV
energy without entropy = -11647.22631431 energy(sigma->0) = -11647.23576404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1242590E+06 (-0.1308745E+06)
number of electron 89.4187063 magnetization 2.2474893
augmentation part 1.8100645 magnetization -23.5914970
Broyden mixing:
rms(total) = 0.60991E+02 rms(broyden)= 0.60991E+02
rms(prec ) = 0.61042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
8.7819 5.9293 4.7128 3.1071 2.2490 1.8939 1.8939 1.2583 1.2583 1.0997
1.0997 1.0191 1.0191 0.9169 0.6623 0.6623 0.7945 0.7945 0.6803 0.6803
0.5939 0.5939 0.6166 0.5847 0.5067 0.5067 0.2768 0.1806 0.1806 0.0840
0.0707 0.0707 0.0259 0.0105 0.0105 0.0051 0.0051 0.0036 0.0019 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8558.10562759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.83116518
PAW double counting = 7510.58893994 -7490.17477171
entropy T*S EENTRO = -0.02263122
eigenvalues EBANDS = -136749.67767331
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135906.19674095 eV
energy without entropy = -135906.17410973 energy(sigma->0) = -135906.18919721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3924300E+05 (-0.9357854E+05)
number of electron 88.4792384 magnetization 2.5563269
augmentation part 1.6060209 magnetization -32.2450057
Broyden mixing:
rms(total) = 0.14180E+03 rms(broyden)= 0.14180E+03
rms(prec ) = 0.14184E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
8.7823 5.9293 4.7146 3.1071 2.2530 1.8920 1.8920 1.2588 1.2588 1.0999
1.0999 1.0193 1.0193 0.9159 0.6631 0.6631 0.7943 0.7943 0.6793 0.6793
0.5937 0.5937 0.6170 0.5838 0.5081 0.5081 0.2770 0.1805 0.1805 0.0840
0.0707 0.0707 0.0259 0.0104 0.0104 0.0050 0.0050 0.0037 0.0016 0.0006
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8555.99558229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.56933137
PAW double counting = 7514.34794068 -7493.93296849
entropy T*S EENTRO = -0.02065261
eigenvalues EBANDS = -97508.52726717
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96663.19534075 eV
energy without entropy = -96663.17468814 energy(sigma->0) = -96663.18845655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1015887E+06 (-0.1985825E+06)
number of electron 88.8996732 magnetization 2.6000606
augmentation part 1.3261268 magnetization -32.5672942
Broyden mixing:
rms(total) = 0.10991E+03 rms(broyden)= 0.10991E+03
rms(prec ) = 0.10996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
8.7826 5.9289 4.7150 3.1097 2.2532 1.8897 1.8897 1.2605 1.2605 1.0990
1.0990 1.0208 1.0208 0.9154 0.6619 0.6619 0.7945 0.7945 0.6795 0.6795
0.5939 0.5939 0.6172 0.5802 0.5081 0.5081 0.2772 0.1843 0.1843 0.0843
0.0700 0.0700 0.0266 0.0107 0.0107 0.0052 0.0052 0.0052 0.0052 0.0024
0.0005 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8539.04470051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.91961968
PAW double counting = 7463.61126136 -7443.18212436
entropy T*S EENTRO = -0.03251867
eigenvalues EBANDS = -199113.54612434
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198251.91072910 eV
energy without entropy = -198251.87821042 energy(sigma->0) = -198251.89988954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.1146857E+06 (-0.8405088E+05)
number of electron 90.0405618 magnetization 1.6013538
augmentation part 2.0160629 magnetization -18.2528323
Broyden mixing:
rms(total) = 0.86544E+02 rms(broyden)= 0.86544E+02
rms(prec ) = 0.86566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
8.4675 5.4881 3.1808 2.1160 2.1160 1.3311 1.3311 1.1921 1.1921 0.9067
0.9067 0.6634 0.6634 0.7428 0.7017 0.7017 0.5935 0.5935 0.5743 0.5028
0.5028 0.2678 0.1865 0.1865 0.0749 0.0690 0.0690 0.0289 0.0116 0.0116
0.0056 0.0056 0.0043 0.0043 0.0049 0.0049 0.0025 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8536.21964876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94821167
PAW double counting = 7448.70861505 -7428.26781342
entropy T*S EENTRO = -0.05938868
eigenvalues EBANDS = -84430.70770103
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83566.23386742 eV
energy without entropy = -83566.17447874 energy(sigma->0) = -83566.21407119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1225696E+06 (-0.2066739E+06)
number of electron 90.8266292 magnetization 1.7323764
augmentation part 2.4208883 magnetization -14.4137756
Broyden mixing:
rms(total) = 0.69330E+02 rms(broyden)= 0.69330E+02
rms(prec ) = 0.69343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
8.4674 5.4884 3.1807 2.1137 2.1137 1.3309 1.3309 1.1929 1.1929 0.9057
0.9057 0.6620 0.6620 0.7512 0.7060 0.7060 0.5930 0.5930 0.5665 0.5070
0.5070 0.2584 0.1783 0.1783 0.0702 0.0702 0.0622 0.0336 0.0121 0.0121
0.0067 0.0067 0.0076 0.0076 0.0069 0.0069 0.0031 0.0031 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8545.90953578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48340486
PAW double counting = 7389.93508684 -7369.51412078
entropy T*S EENTRO = 0.02670572
eigenvalues EBANDS = -206991.22219304
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206135.83679443 eV
energy without entropy = -206135.86350016 energy(sigma->0) = -206135.84569634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1958801E+06 (-0.5456757E+03)
number of electron 90.2374591 magnetization 1.7443157
augmentation part 2.4326513 magnetization -16.1832203
Broyden mixing:
rms(total) = 0.40471E+02 rms(broyden)= 0.40471E+02
rms(prec ) = 0.40509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
8.4678 5.4899 3.1810 2.1244 2.1244 1.3311 1.3311 1.1888 1.1888 0.9060
0.9060 0.6651 0.6651 0.7478 0.7004 0.7004 0.6012 0.6012 0.5678 0.5045
0.5045 0.2582 0.1958 0.1958 0.0692 0.0692 0.0628 0.0628 0.0203 0.0148
0.0148 0.0153 0.0104 0.0104 0.0060 0.0056 0.0056 0.0026 0.0003 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8548.37100596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.04655548
PAW double counting = 7382.63256541 -7362.19775408
entropy T*S EENTRO = -0.03358799
eigenvalues EBANDS = -11109.21791753
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10255.77728691 eV
energy without entropy = -10255.74369892 energy(sigma->0) = -10255.76609092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2317977E+05 (-0.2790845E+05)
number of electron 90.7345927 magnetization 1.7256332
augmentation part 1.9061610 magnetization -28.2362536
Broyden mixing:
rms(total) = 0.66143E+02 rms(broyden)= 0.66143E+02
rms(prec ) = 0.66186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
8.4670 5.4902 3.1841 2.1245 2.1245 1.3361 1.3361 1.1904 1.1904 0.9048
0.9048 0.6687 0.6687 0.7502 0.7050 0.7050 0.5967 0.5967 0.5653 0.5047
0.5047 0.2594 0.1906 0.1906 0.0663 0.0663 0.0697 0.0697 0.0207 0.0169
0.0169 0.0144 0.0144 0.0103 0.0103 0.0062 0.0053 0.0053 0.0023 0.0023
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8526.74037210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07879291
PAW double counting = 7445.24644271 -7424.76995491
entropy T*S EENTRO = -0.02534595
eigenvalues EBANDS = -34309.69661514
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33435.54319472 eV
energy without entropy = -33435.51784877 energy(sigma->0) = -33435.53474607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8318914E+05 (-0.1162739E+06)
number of electron 90.3199467 magnetization 1.7143692
augmentation part 1.7565653 magnetization -29.7113292
Broyden mixing:
rms(total) = 0.87888E+02 rms(broyden)= 0.87888E+02
rms(prec ) = 0.87924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
8.4671 5.4906 3.1843 2.1260 2.1260 1.3362 1.3362 1.1900 1.1900 0.9052
0.9052 0.6697 0.6697 0.7501 0.7079 0.7079 0.5972 0.5972 0.5650 0.5032
0.5032 0.2586 0.1896 0.1896 0.0665 0.0665 0.0701 0.0701 0.0228 0.0176
0.0166 0.0166 0.0140 0.0140 0.0102 0.0102 0.0063 0.0063 0.0045 0.0028
0.0008 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8509.12414505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48662882
PAW double counting = 7390.89955050 -7370.44258428
entropy T*S EENTRO = 0.00996132
eigenvalues EBANDS = -117516.87213572
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116624.67886666 eV
energy without entropy = -116624.68882798 energy(sigma->0) = -116624.68218710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.8815907E+05 (-0.2730689E+05)
number of electron 91.7142263 magnetization 1.5892076
augmentation part 1.9147279 magnetization -21.6996199
Broyden mixing:
rms(total) = 0.79459E+02 rms(broyden)= 0.79459E+02
rms(prec ) = 0.79472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
6.3985 3.8534 2.3222 1.4870 1.4870 1.2187 1.2187 0.6629 0.6629 0.7154
0.6662 0.6662 0.5652 0.5652 0.5355 0.4922 0.2518 0.1923 0.1923 0.0739
0.0739 0.0641 0.0641 0.0230 0.0230 0.0226 0.0185 0.0131 0.0131 0.0126
0.0102 0.0102 0.0077 0.0049 0.0031 0.0020 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8506.45016358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17619627
PAW double counting = 7405.30281743 -7384.84408037
entropy T*S EENTRO = -0.01822544
eigenvalues EBANDS = -29360.13858563
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28465.60818357 eV
energy without entropy = -28465.58995813 energy(sigma->0) = -28465.60210843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2990642E+06 (-0.3992569E+05)
number of electron 89.7176601 magnetization 1.5760133
augmentation part 1.1818053 magnetization -37.7332248
Broyden mixing:
rms(total) = 0.11656E+03 rms(broyden)= 0.11656E+03
rms(prec ) = 0.11660E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
6.3986 3.8534 2.3205 1.4885 1.4885 1.2174 1.2174 0.6564 0.6564 0.7151
0.6653 0.6653 0.5608 0.5608 0.5530 0.4838 0.2115 0.2115 0.2617 0.0719
0.0719 0.0551 0.0551 0.0235 0.0234 0.0234 0.0220 0.0220 0.0138 0.0138
0.0098 0.0098 0.0063 0.0063 0.0041 0.0029 0.0018 0.0003 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8508.49047060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.22352548
PAW double counting = 7393.55839331 -7373.11182854
entropy T*S EENTRO = 0.01532685
eigenvalues EBANDS = -328423.35931309
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -327529.80050885 eV
energy without entropy = -327529.81583570 energy(sigma->0) = -327529.80561780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7492930E+06 (-0.1017850E+07)
number of electron 87.7113029 magnetization 1.8529068
augmentation part 0.1633813 magnetization -52.8578801
Broyden mixing:
rms(total) = 0.18096E+03 rms(broyden)= 0.18096E+03
rms(prec ) = 0.18100E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
6.3982 3.8581 2.3219 1.4886 1.4886 1.2185 1.2185 0.6532 0.6532 0.7151
0.6672 0.6672 0.5681 0.5681 0.5393 0.4862 0.2184 0.2184 0.2692 0.0707
0.0707 0.0627 0.0627 0.0235 0.0237 0.0237 0.0220 0.0220 0.0148 0.0148
0.0104 0.0102 0.0102 0.0059 0.0046 0.0046 0.0028 0.0016 0.0003 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8514.56439043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34402005
PAW double counting = 7380.74515788 -7360.30586352
entropy T*S EENTRO = 0.02148127
eigenvalues EBANDS = -1077709.37111682
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1076822.76685383 eV
energy without entropy = -1076822.78833510 energy(sigma->0) = -1076822.77401425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.4985168E+06 (-0.5132968E+06)
number of electron 87.4679215 magnetization 1.9022812
augmentation part 0.5207703 magnetization -39.2499635
Broyden mixing:
rms(total) = 0.21917E+03 rms(broyden)= 0.21917E+03
rms(prec ) = 0.21921E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
6.3984 3.8577 2.3248 1.4901 1.4901 1.2194 1.2194 0.6505 0.6505 0.7149
0.6665 0.6665 0.5602 0.5602 0.5572 0.4845 0.2162 0.2162 0.2693 0.0708
0.0708 0.0631 0.0631 0.0246 0.0248 0.0219 0.0219 0.0194 0.0148 0.0148
0.0132 0.0080 0.0080 0.0081 0.0081 0.0043 0.0043 0.0028 0.0007 0.0005
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8507.26492629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.87597401
PAW double counting = 7423.31381391 -7402.84792512
entropy T*S EENTRO = 0.03877983
eigenvalues EBANDS = -579199.46133857
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -578305.98176448 eV
energy without entropy = -578306.02054431 energy(sigma->0) = -578305.99469109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2198346E+07 (-0.1165744E+07)
number of electron 87.6446381 magnetization 1.8891453
augmentation part 0.1350071 magnetization -43.5711441
Broyden mixing:
rms(total) = 0.27826E+03 rms(broyden)= 0.27826E+03
rms(prec ) = 0.27830E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
6.3977 3.8561 2.3206 1.4992 1.4992 1.2172 1.2172 0.6507 0.6507 0.7155
0.6676 0.6676 0.5623 0.5623 0.5640 0.4768 0.2343 0.2343 0.2697 0.0719
0.0719 0.0663 0.0495 0.0250 0.0225 0.0213 0.0213 0.0178 0.0178 0.0133
0.0133 0.0134 0.0097 0.0097 0.0067 0.0067 0.0056 0.0037 0.0037 0.0029
0.0003 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8498.15435612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.59968629
PAW double counting = 7412.84671057 -7392.37282749
entropy T*S EENTRO = -0.04198629
eigenvalues EBANDS = -2777554.72152930
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2776652.48044459 eV
energy without entropy = -2776652.43845830 energy(sigma->0) = -2776652.46644916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1818763E+08 (-0.3369612E+07)
number of electron 88.1245513 magnetization 1.7753383
augmentation part 0.2985647 magnetization -34.7277307
Broyden mixing:
rms(total) = 0.31930E+03 rms(broyden)= 0.31930E+03
rms(prec ) = 0.31932E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
4.5006 1.6140 1.6140 1.2943 0.6879 0.6879 0.6548 0.6177 0.6177 0.4981
0.4981 0.3163 0.2482 0.2482 0.0709 0.0709 0.0605 0.0605 0.0300 0.0275
0.0275 0.0170 0.0170 0.0163 0.0146 0.0146 0.0101 0.0101 0.0108 0.0071
0.0071 0.0049 0.0049 0.0053 0.0053 0.0026 0.0005 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8491.86303105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.57580155
PAW double counting = 7388.37225984 -7367.89578787
entropy T*S EENTRO = 0.01846775
eigenvalues EBANDS = -20965191.75558057
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20964283.18401261 eV
energy without entropy =-20964283.20248036 energy(sigma->0) =-20964283.19016853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1687242E+08 (-0.3962793E+07)
number of electron 88.2270757 magnetization 1.7859705
augmentation part 0.6997253 magnetization -26.7733295
Broyden mixing:
rms(total) = 0.25457E+03 rms(broyden)= 0.25457E+03
rms(prec ) = 0.25459E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
4.4998 1.6147 1.6147 1.2935 0.6876 0.6876 0.6553 0.6177 0.6177 0.4999
0.4999 0.3137 0.2405 0.2405 0.0655 0.0655 0.0709 0.0709 0.0274 0.0274
0.0293 0.0163 0.0163 0.0157 0.0157 0.0143 0.0104 0.0104 0.0101 0.0079
0.0079 0.0059 0.0059 0.0058 0.0046 0.0020 0.0020 0.0007 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8490.13698549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.43945474
PAW double counting = 7408.05121863 -7387.60244227
entropy T*S EENTRO = -0.01279940
eigenvalues EBANDS = -4092774.05361031
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4091863.95130634 eV
energy without entropy = -4091863.93850694 energy(sigma->0) = -4091863.94703988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6843355E+06 (-0.6898245E+06)
number of electron 87.3533992 magnetization 1.8202554
augmentation part 0.8676598 magnetization -21.8429135
Broyden mixing:
rms(total) = 0.20912E+03 rms(broyden)= 0.20912E+03
rms(prec ) = 0.20915E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
4.5015 1.6147 1.6147 1.2958 0.6850 0.6850 0.6525 0.6156 0.6156 0.5004
0.5004 0.3167 0.2441 0.2441 0.0705 0.0705 0.0607 0.0607 0.0311 0.0289
0.0289 0.0201 0.0201 0.0163 0.0163 0.0146 0.0098 0.0097 0.0097 0.0073
0.0073 0.0059 0.0059 0.0042 0.0060 0.0046 0.0030 0.0030 0.0001 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8491.42846006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.79536189
PAW double counting = 7419.69308197 -7399.20022309
entropy T*S EENTRO = 0.01833636
eigenvalues EBANDS = -4777108.67278199
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4776199.43082718 eV
energy without entropy = -4776199.44916354 energy(sigma->0) = -4776199.43693930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.5252370E+07 (-0.2016473E+07)
number of electron 87.6323363 magnetization 1.6654989
augmentation part 0.5222577 magnetization -25.0514109
Broyden mixing:
rms(total) = 0.21585E+03 rms(broyden)= 0.21585E+03
rms(prec ) = 0.21588E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
4.5080 1.6248 1.6248 1.2722 0.6873 0.6873 0.6568 0.6158 0.6158 0.5053
0.4820 0.2510 0.2510 0.3263 0.0700 0.0700 0.0542 0.0540 0.0540 0.0313
0.0210 0.0210 0.0163 0.0163 0.0159 0.0159 0.0111 0.0111 0.0099 0.0099
0.0102 0.0102 0.0099 0.0048 0.0050 0.0050 0.0054 0.0054 0.0027 0.0002
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8481.58127384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.11724916
PAW double counting = 7402.58756629 -7382.07483951
entropy T*S EENTRO = -0.01291903
eigenvalues EBANDS = -10029487.53232681
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10028569.13268599 eV
energy without entropy =-10028569.11976696 energy(sigma->0) =-10028569.12837965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6064513E+07 (-0.2636321E+07)
number of electron 87.4451466 magnetization 1.6649739
augmentation part 0.8489863 magnetization -27.9718678
Broyden mixing:
rms(total) = 0.18561E+03 rms(broyden)= 0.18561E+03
rms(prec ) = 0.18565E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
4.5149 1.6243 1.6243 1.2769 0.6864 0.6864 0.6560 0.6161 0.6161 0.5082
0.4808 0.2467 0.2467 0.3259 0.0703 0.0703 0.0569 0.0569 0.0504 0.0311
0.0261 0.0261 0.0210 0.0210 0.0158 0.0158 0.0149 0.0149 0.0122 0.0122
0.0104 0.0104 0.0098 0.0055 0.0073 0.0050 0.0050 0.0017 0.0019 0.0019
0.0004 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8477.87351547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.98832870
PAW double counting = 7340.42107186 -7319.95312016
entropy T*S EENTRO = -0.02466107
eigenvalues EBANDS = -3964977.56395016
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3964055.64198854 eV
energy without entropy = -3964055.61732747 energy(sigma->0) = -3964055.63376819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.8868849E+06 (-0.2155418E+07)
number of electron 87.4043283 magnetization 1.9440725
augmentation part 0.1628493 magnetization -47.0535679
Broyden mixing:
rms(total) = 0.23615E+03 rms(broyden)= 0.23615E+03
rms(prec ) = 0.23619E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1736
1.7160 1.2452 0.7751 0.7751 0.4723 0.4723 0.3708 0.2484 0.2484 0.0653
0.0653 0.0666 0.0666 0.0322 0.0303 0.0303 0.0291 0.0291 0.0236 0.0236
0.0211 0.0179 0.0144 0.0144 0.0124 0.0124 0.0102 0.0102 0.0086 0.0086
0.0073 0.0073 0.0049 0.0038 0.0026 0.0028 0.0001 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8501.53510601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.31119507
PAW double counting = 7439.11741680 -7418.63143736
entropy T*S EENTRO = -0.00167993
eigenvalues EBANDS = -3078070.39281751
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3077170.76857120 eV
energy without entropy = -3077170.76689127 energy(sigma->0) = -3077170.76801122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1306049E+07 (-0.8693354E+06)
number of electron 87.9669652 magnetization 1.6664596
augmentation part 1.2524596 magnetization -16.1443964
Broyden mixing:
rms(total) = 0.14752E+03 rms(broyden)= 0.14752E+03
rms(prec ) = 0.14755E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1708
1.7215 1.2451 0.7739 0.7739 0.4688 0.4688 0.3803 0.2497 0.2497 0.0713
0.0713 0.0660 0.0660 0.0336 0.0336 0.0315 0.0315 0.0315 0.0315 0.0281
0.0281 0.0181 0.0148 0.0148 0.0115 0.0115 0.0106 0.0082 0.0082 0.0084
0.0084 0.0088 0.0074 0.0047 0.0053 0.0053 0.0027 0.0004 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8540.93061561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.57377803
PAW double counting = 7453.96411988 -7433.51716038
entropy T*S EENTRO = -0.04394152
eigenvalues EBANDS = -1771983.63476204
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1771122.22472388 eV
energy without entropy = -1771122.18078237 energy(sigma->0) = -1771122.21007671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4152370E+07 (-0.5047214E+07)
number of electron 87.7700623 magnetization 1.6851271
augmentation part 0.5864943 magnetization -38.0179276
Broyden mixing:
rms(total) = 0.18889E+03 rms(broyden)= 0.18889E+03
rms(prec ) = 0.18894E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1679
1.7211 1.2461 0.7754 0.7754 0.4694 0.4694 0.3804 0.2496 0.2496 0.0759
0.0759 0.0668 0.0668 0.0331 0.0331 0.0314 0.0314 0.0312 0.0289 0.0289
0.0229 0.0229 0.0198 0.0198 0.0184 0.0144 0.0144 0.0121 0.0103 0.0103
0.0078 0.0078 0.0081 0.0081 0.0049 0.0040 0.0026 0.0017 0.0017 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8534.82692500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.72010712
PAW double counting = 7569.53436843 -7549.01317826
entropy T*S EENTRO = 0.02695674
eigenvalues EBANDS = -5924359.56168197
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5923491.75649520 eV
energy without entropy = -5923491.78345194 energy(sigma->0) = -5923491.76548078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3786855E+06 (-0.4900601E+07)
number of electron 87.7452894 magnetization 1.6087415
augmentation part 0.7633085 magnetization -37.3171029
Broyden mixing:
rms(total) = 0.19903E+03 rms(broyden)= 0.19903E+03
rms(prec ) = 0.19907E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1644
1.7172 1.2574 0.7768 0.7768 0.4703 0.4703 0.3787 0.2443 0.2443 0.0766
0.0766 0.0681 0.0681 0.0360 0.0360 0.0317 0.0295 0.0295 0.0272 0.0272
0.0258 0.0258 0.0217 0.0217 0.0179 0.0142 0.0142 0.0133 0.0087 0.0087
0.0101 0.0101 0.0098 0.0067 0.0067 0.0048 0.0029 0.0010 0.0010 0.0007
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8533.55575015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.70953098
PAW double counting = 7554.92827778 -7534.41443730
entropy T*S EENTRO = -0.02352555
eigenvalues EBANDS = -5545675.26913626
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5544806.26118275 eV
energy without entropy = -5544806.23765720 energy(sigma->0) = -5544806.25334090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.5300158E+06 (-0.4668099E+07)
number of electron 88.0594082 magnetization 1.6446575
augmentation part 0.3666730 magnetization -49.5347734
Broyden mixing:
rms(total) = 0.27346E+03 rms(broyden)= 0.27346E+03
rms(prec ) = 0.27350E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1614
1.7202 1.2536 0.7765 0.7765 0.4702 0.4702 0.3811 0.2446 0.2446 0.0786
0.0786 0.0681 0.0681 0.0354 0.0354 0.0325 0.0324 0.0324 0.0318 0.0318
0.0232 0.0232 0.0197 0.0152 0.0152 0.0149 0.0149 0.0164 0.0164 0.0117
0.0095 0.0095 0.0100 0.0071 0.0071 0.0079 0.0035 0.0045 0.0039 0.0024
0.0004 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8527.66924962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.81020345
PAW double counting = 7527.55817111 -7507.03336125
entropy T*S EENTRO = 0.04004554
eigenvalues EBANDS = -5015665.56126047
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5014790.49159348 eV
energy without entropy = -5014790.53163903 energy(sigma->0) = -5014790.50494200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.3420376E+07 (-0.7621713E+06)
number of electron 87.6180198 magnetization 1.5643705
augmentation part 1.0995880 magnetization -27.8564831
Broyden mixing:
rms(total) = 0.29084E+03 rms(broyden)= 0.29084E+03
rms(prec ) = 0.29087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0588
0.4816 0.4816 0.3054 0.3054 0.0651 0.0651 0.0656 0.0656 0.0419 0.0419
0.0336 0.0336 0.0327 0.0327 0.0318 0.0318 0.0264 0.0216 0.0176 0.0176
0.0178 0.0172 0.0172 0.0155 0.0155 0.0104 0.0104 0.0084 0.0084 0.0066
0.0066 0.0056 0.0056 0.0031 0.0031 0.0028 0.0003 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8527.38438010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.70567572
PAW double counting = 7536.04124615 -7515.49703141
entropy T*S EENTRO = -0.02556834
eigenvalues EBANDS = -1595291.09428822
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1594414.89048845 eV
energy without entropy = -1594414.86492011 energy(sigma->0) = -1594414.88196567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.4310686E+06 (-0.9047149E+06)
number of electron 88.0936734 magnetization 1.6739568
augmentation part 1.1214240 magnetization -22.4956334
Broyden mixing:
rms(total) = 0.24821E+03 rms(broyden)= 0.24821E+03
rms(prec ) = 0.24823E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0576
0.4821 0.4821 0.3025 0.3025 0.0660 0.0660 0.0654 0.0654 0.0419 0.0419
0.0343 0.0343 0.0329 0.0329 0.0330 0.0330 0.0277 0.0210 0.0165 0.0165
0.0168 0.0168 0.0167 0.0167 0.0161 0.0114 0.0114 0.0095 0.0095 0.0077
0.0057 0.0057 0.0046 0.0046 0.0030 0.0031 0.0031 0.0032 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8522.66408379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.04538507
PAW double counting = 7524.92322921 -7504.39062644
entropy T*S EENTRO = 0.00146299
eigenvalues EBANDS = -1164226.55028260
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163346.27105780 eV
energy without entropy = -1163346.27252079 energy(sigma->0) = -1163346.27154547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1050555E+07 (-0.1912840E+07)
number of electron 87.5549232 magnetization 1.7100977
augmentation part 1.1177964 magnetization -37.3572155
Broyden mixing:
rms(total) = 0.25925E+03 rms(broyden)= 0.25925E+03
rms(prec ) = 0.25928E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0577
0.4826 0.4826 0.3056 0.3056 0.0655 0.0655 0.0646 0.0646 0.0424 0.0424
0.0378 0.0378 0.0370 0.0370 0.0316 0.0316 0.0262 0.0262 0.0209 0.0209
0.0214 0.0214 0.0213 0.0183 0.0183 0.0097 0.0097 0.0103 0.0103 0.0087
0.0087 0.0080 0.0080 0.0049 0.0049 0.0038 0.0038 0.0026 0.0017 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8507.90786871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.95449418
PAW double counting = 7400.31083616 -7379.71849773
entropy T*S EENTRO = 0.02626262
eigenvalues EBANDS = -2214796.16561289
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2213901.13652862 eV
energy without entropy = -2213901.16279124 energy(sigma->0) = -2213901.14528283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1237624E+07 (-0.8224496E+06)
number of electron 87.6868189 magnetization 1.5228935
augmentation part 1.4669426 magnetization -18.3358407
Broyden mixing:
rms(total) = 0.24156E+03 rms(broyden)= 0.24156E+03
rms(prec ) = 0.24157E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0569
0.4837 0.4837 0.3076 0.3076 0.0661 0.0661 0.0653 0.0653 0.0432 0.0432
0.0368 0.0368 0.0367 0.0367 0.0338 0.0338 0.0232 0.0232 0.0217 0.0217
0.0211 0.0211 0.0233 0.0166 0.0153 0.0153 0.0109 0.0109 0.0115 0.0115
0.0095 0.0095 0.0062 0.0062 0.0052 0.0052 0.0047 0.0047 0.0027 0.0007
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8506.79698599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.78042513
PAW double counting = 7399.87857870 -7379.27169584
entropy T*S EENTRO = -0.02655970
eigenvalues EBANDS = -977172.95397322
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976277.02635316 eV
energy without entropy = -976276.99979347 energy(sigma->0) = -976277.01749993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8579395E+06 (-0.1540925E+07)
number of electron 88.0812692 magnetization 1.7050854
augmentation part 1.0650781 magnetization -32.1087234
Broyden mixing:
rms(total) = 0.25791E+03 rms(broyden)= 0.25791E+03
rms(prec ) = 0.25793E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0567
0.4836 0.4836 0.3077 0.3077 0.0684 0.0684 0.0654 0.0654 0.0439 0.0439
0.0379 0.0379 0.0348 0.0348 0.0302 0.0302 0.0288 0.0288 0.0274 0.0274
0.0241 0.0241 0.0219 0.0148 0.0148 0.0185 0.0158 0.0158 0.0127 0.0109
0.0103 0.0103 0.0082 0.0082 0.0073 0.0073 0.0054 0.0021 0.0021 0.0027
0.0015 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8514.45986966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.99584312
PAW double counting = 7386.37395898 -7365.77847961
entropy T*S EENTRO = -0.01691295
eigenvalues EBANDS = -1835106.03104682
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1834216.55264919 eV
energy without entropy = -1834216.53573624 energy(sigma->0) = -1834216.54701154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.3378663E+06 (-0.1497723E+07)
number of electron 88.7741992 magnetization 1.5992128
augmentation part 1.0870643 magnetization -32.6726012
Broyden mixing:
rms(total) = 0.34221E+03 rms(broyden)= 0.34221E+03
rms(prec ) = 0.34223E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0399
0.4076 0.4076 0.0507 0.0455 0.0455 0.0429 0.0429 0.0409 0.0409 0.0358
0.0358 0.0361 0.0361 0.0343 0.0343 0.0265 0.0265 0.0254 0.0254 0.0188
0.0188 0.0124 0.0124 0.0121 0.0121 0.0114 0.0114 0.0078 0.0078 0.0066
0.0066 0.0055 0.0030 0.0030 0.0037 0.0022 0.0004 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8522.46766551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.20766203
PAW double counting = 7517.57608887 -7496.98334511
entropy T*S EENTRO = -0.01354801
eigenvalues EBANDS = -1497232.96709984
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1496350.28404982 eV
energy without entropy = -1496350.27050181 energy(sigma->0) = -1496350.27953382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.7013972E+06 (-0.1201997E+06)
number of electron 88.0900953 magnetization 1.3442461
augmentation part 1.4265179 magnetization -14.9065013
Broyden mixing:
rms(total) = 0.25403E+03 rms(broyden)= 0.25403E+03
rms(prec ) = 0.25405E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0408
0.4043 0.4043 0.0626 0.0556 0.0556 0.0475 0.0475 0.0398 0.0398 0.0390
0.0356 0.0356 0.0341 0.0341 0.0332 0.0332 0.0312 0.0312 0.0266 0.0266
0.0250 0.0194 0.0124 0.0124 0.0108 0.0108 0.0096 0.0096 0.0077 0.0050
0.0082 0.0067 0.0067 0.0023 0.0023 0.0048 0.0026 0.0004 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8515.83953433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.73317649
PAW double counting = 7494.53379445 -7473.92886385
entropy T*S EENTRO = -0.06212584
eigenvalues EBANDS = -795841.86611370
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794953.06580904 eV
energy without entropy = -794953.00368319 energy(sigma->0) = -794953.04510042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2466361E+07 (-0.2593022E+07)
number of electron 87.6454404 magnetization 1.3612347
augmentation part 0.5658587 magnetization -36.3436395
Broyden mixing:
rms(total) = 0.29379E+03 rms(broyden)= 0.29379E+03
rms(prec ) = 0.29382E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0421
0.4041 0.4041 0.0623 0.0623 0.0573 0.0573 0.0523 0.0523 0.0517 0.0517
0.0401 0.0373 0.0373 0.0332 0.0332 0.0327 0.0327 0.0312 0.0312 0.0267
0.0256 0.0256 0.0183 0.0122 0.0122 0.0103 0.0103 0.0083 0.0083 0.0083
0.0083 0.0063 0.0063 0.0060 0.0039 0.0032 0.0016 0.0013 0.0010 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8504.00912729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.24663372
PAW double counting = 7511.92618706 -7491.30335467
entropy T*S EENTRO = -0.04247113
eigenvalues EBANDS = -3262216.78281280
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3261313.60108736 eV
energy without entropy = -3261313.55861623 energy(sigma->0) = -3261313.58693031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2427957E+07 (-0.6248435E+06)
number of electron 88.2807340 magnetization 0.9751463
augmentation part 1.6093244 magnetization -11.9549909
Broyden mixing:
rms(total) = 0.17883E+03 rms(broyden)= 0.17883E+03
rms(prec ) = 0.17885E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0453
0.4008 0.4008 0.1299 0.0951 0.0951 0.0547 0.0547 0.0555 0.0555 0.0459
0.0456 0.0456 0.0386 0.0386 0.0331 0.0331 0.0313 0.0313 0.0248 0.0315
0.0260 0.0260 0.0262 0.0183 0.0128 0.0128 0.0098 0.0098 0.0092 0.0092
0.0095 0.0078 0.0065 0.0065 0.0049 0.0045 0.0021 0.0021 0.0025 0.0003
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8506.53951164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.03179404
PAW double counting = 7594.06341251 -7573.47206569
entropy T*S EENTRO = 0.05897423
eigenvalues EBANDS = -834256.69568155
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -833356.18922034 eV
energy without entropy = -833356.24819458 energy(sigma->0) = -833356.20887842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.9913768E+06 (-0.1336546E+07)
number of electron 87.0490933 magnetization 1.0296516
augmentation part 1.1817221 magnetization -27.7937425
Broyden mixing:
rms(total) = 0.21387E+03 rms(broyden)= 0.21387E+03
rms(prec ) = 0.21390E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0479
0.4010 0.4010 0.1531 0.1109 0.1109 0.0762 0.0762 0.0568 0.0476 0.0476
0.0471 0.0471 0.0439 0.0439 0.0376 0.0376 0.0324 0.0324 0.0314 0.0314
0.0328 0.0260 0.0260 0.0235 0.0190 0.0176 0.0094 0.0094 0.0102 0.0102
0.0093 0.0093 0.0092 0.0071 0.0071 0.0052 0.0026 0.0026 0.0044 0.0025
0.0003 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8493.14513436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.87363009
PAW double counting = 7932.04472204 -7911.08477350
entropy T*S EENTRO = -0.03154435
eigenvalues EBANDS = -1825653.03826053
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1824733.01750286 eV
energy without entropy = -1824732.98595851 energy(sigma->0) = -1824733.00698808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1182653E+07 (-0.2787473E+07)
number of electron 87.4288582 magnetization 1.0359582
augmentation part 1.0220337 magnetization -41.6062559
Broyden mixing:
rms(total) = 0.29717E+03 rms(broyden)= 0.29717E+03
rms(prec ) = 0.29719E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0319
0.1088 0.1088 0.1010 0.0890 0.0890 0.0744 0.0744 0.0518 0.0518 0.0423
0.0423 0.0420 0.0420 0.0300 0.0300 0.0298 0.0298 0.0241 0.0219 0.0219
0.0215 0.0215 0.0194 0.0188 0.0123 0.0123 0.0117 0.0117 0.0070 0.0071
0.0071 0.0053 0.0047 0.0047 0.0019 0.0019 0.0017 0.0008 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8487.05225501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.32144699
PAW double counting = 7916.52211829 -7895.49125399
entropy T*S EENTRO = -0.04070745
eigenvalues EBANDS = -3008311.81549990
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3007386.19229333 eV
energy without entropy = -3007386.15158588 energy(sigma->0) = -3007386.17872418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2027591E+07 (-0.8670551E+06)
number of electron 87.2775304 magnetization 1.0763424
augmentation part 0.8798342 magnetization -35.8696029
Broyden mixing:
rms(total) = 0.39353E+03 rms(broyden)= 0.39353E+03
rms(prec ) = 0.39354E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0326
0.1169 0.1169 0.1033 0.1033 0.0861 0.0770 0.0770 0.0436 0.0436 0.0434
0.0434 0.0432 0.0432 0.0382 0.0382 0.0308 0.0308 0.0248 0.0237 0.0237
0.0247 0.0247 0.0177 0.0117 0.0117 0.0114 0.0114 0.0111 0.0111 0.0085
0.0085 0.0095 0.0067 0.0067 0.0046 0.0017 0.0017 0.0018 0.0015 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8487.30435729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02208050
PAW double counting = 7908.39274782 -7887.32498052
entropy T*S EENTRO = 0.02345943
eigenvalues EBANDS = -980733.54380230
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -979795.37099460 eV
energy without entropy = -979795.39445403 energy(sigma->0) = -979795.37881441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1817901E+06 (-0.6954070E+06)
number of electron 87.9981682 magnetization 0.6582743
augmentation part 1.0257826 magnetization -31.3808468
Broyden mixing:
rms(total) = 0.38892E+03 rms(broyden)= 0.38892E+03
rms(prec ) = 0.38894E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0329
0.1324 0.1187 0.1187 0.0816 0.0816 0.0742 0.0742 0.0478 0.0478 0.0475
0.0475 0.0427 0.0403 0.0338 0.0338 0.0287 0.0287 0.0296 0.0267 0.0267
0.0263 0.0263 0.0241 0.0241 0.0197 0.0131 0.0131 0.0112 0.0112 0.0085
0.0068 0.0068 0.0063 0.0063 0.0033 0.0031 0.0031 0.0023 0.0011 0.0011
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8487.59631640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.61445270
PAW double counting = 7894.42538284 -7873.37888065
entropy T*S EENTRO = -0.00368821
eigenvalues EBANDS = -798929.70693719
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -798005.28212916 eV
energy without entropy = -798005.27844095 energy(sigma->0) = -798005.28089976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1868523E+07 (-0.2660568E+07)
number of electron 88.0725048 magnetization 0.6089113
augmentation part 1.2036148 magnetization -32.1812101
Broyden mixing:
rms(total) = 0.36076E+03 rms(broyden)= 0.36076E+03
rms(prec ) = 0.36078E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0350
0.1262 0.1262 0.1234 0.1234 0.0794 0.0794 0.0556 0.0556 0.0521 0.0521
0.0450 0.0450 0.0445 0.0445 0.0383 0.0404 0.0404 0.0313 0.0313 0.0289
0.0259 0.0259 0.0240 0.0200 0.0200 0.0162 0.0162 0.0137 0.0137 0.0125
0.0087 0.0087 0.0082 0.0082 0.0044 0.0044 0.0037 0.0024 0.0024 0.0009
0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8509.53262544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.37595124
PAW double counting = 8038.51343033 -8017.40812416
entropy T*S EENTRO = -0.02947611
eigenvalues EBANDS = -2667434.47897469
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2666528.19596107 eV
energy without entropy = -2666528.16648496 energy(sigma->0) = -2666528.18613570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2208536E+07 (-0.4517646E+06)
number of electron 87.9597698 magnetization 0.5515932
augmentation part 2.1266831 magnetization -11.8968876
Broyden mixing:
rms(total) = 0.22902E+03 rms(broyden)= 0.22902E+03
rms(prec ) = 0.22903E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0378
0.1643 0.1643 0.1390 0.1390 0.0815 0.0815 0.0552 0.0552 0.0511 0.0511
0.0498 0.0498 0.0429 0.0429 0.0390 0.0390 0.0408 0.0338 0.0338 0.0266
0.0266 0.0253 0.0253 0.0252 0.0252 0.0206 0.0206 0.0178 0.0178 0.0111
0.0111 0.0095 0.0095 0.0071 0.0062 0.0062 0.0061 0.0048 0.0016 0.0016
0.0018 0.0010 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8518.57527761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.59982314
PAW double counting = 8078.65273341 -8057.52428575
entropy T*S EENTRO = -0.01214552
eigenvalues EBANDS = -458889.83412608
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457992.32942066 eV
energy without entropy = -457992.31727513 energy(sigma->0) = -457992.32537215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1684267E+07 (-0.8845827E+06)
number of electron 87.9597698 magnetization 0.5515932
augmentation part 2.1266831 magnetization -11.8968876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5594.93561594
-Hartree energ DENC = -8489.79520797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.93482496
PAW double counting = 8247.38846812 -8226.54801587
entropy T*S EENTRO = 0.03742845
eigenvalues EBANDS = -2143184.82482204
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2142259.44346660 eV
energy without entropy = -2142259.48089505 energy(sigma->0) = -2142259.45594275
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -76.5798 2 -43.9593 3 -44.7985 4 -43.1230 5 -41.4444
6 -42.4344 7 -40.9296 8 -41.5199 9 -41.9386 10 -42.9050
11 -41.6931 12 -42.9997 13 -41.4791 14 -42.4513 15 -42.3321
16 -41.0681 17 -40.1895 18 -41.2165 19 -41.6625 20 -42.0639
21 -42.0956 22 -40.1692 23 -41.9075 24 -56.3776 25 -60.9960
26 -59.3518 27 -60.9778 28 -60.7291 29 -57.1167 30 -58.9558
31 -91.8098 32 -91.8355 33 -82.0055 34 -81.0372 35 -81.9675
36 -81.6631
E-fermi : -7.4088 XC(G=0): -0.7804 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 1.00000
2 ********** 1.00000
3 ********** 1.00000
4 ********** 1.00000
5 ********** 1.00000
6 ********** 1.00000
7 ********** 1.00000
8 ********** 1.00000
9 ********** 1.00000
10 ********** 1.00000
11 -9379.6333 1.00000
12 -7831.1609 1.00000
13 -6571.4707 1.00000
14 -4303.9192 1.00000
15 -3061.5504 1.00000
16 -2630.4167 1.00000
17 -1288.4111 1.00000
18 -1007.1654 1.00000
19 -907.9891 1.00000
20 -637.2882 1.00000
21 -360.2217 1.00000
22 -334.3253 1.00000
23 -253.4686 1.00000
24 -123.9178 1.00000
25 -120.8010 1.00000
26 -34.3543 1.00000
27 -28.7102 1.00000
28 -26.4709 1.00000
29 -24.6975 1.00000
30 -23.4313 1.00000
31 -20.0803 1.00000
32 -17.5904 1.00000
33 -16.5207 1.00000
34 -15.7517 1.00000
35 -14.2743 1.00000
36 -13.7866 1.00000
37 -13.1543 1.00000
38 -12.2295 1.00000
39 -11.5177 1.00000
40 -11.1395 1.00000
41 -10.9891 1.00000
42 -10.4504 1.00000
43 -10.3576 1.00000
44 -9.9092 1.00000
45 -9.4863 1.00000
46 -8.9240 1.00000
47 -8.7982 1.00000
48 -8.1725 1.00000
49 -7.9607 1.00034
50 -7.5625 0.98150
51 -7.1745 -0.03499
52 -6.7846 -0.00005
53 -6.0431 -0.00000
54 -5.7834 -0.00000
55 -5.2442 -0.00000
56 -5.0956 -0.00000
57 -4.4939 -0.00000
58 -3.9764 -0.00000
59 -2.8488 -0.00000
60 -2.2739 -0.00000
61 -1.8215 0.00000
62 -1.4045 0.00000
63 -0.1480 0.00000
64 0.2654 0.00000
65 1.1595 0.00000
66 1.4453 0.00000
67 2.2668 0.00000
68 3.0690 0.00000
69 3.8085 0.00000
70 4.0450 0.00000
71 4.9159 0.00000
72 5.5876 0.00000
73 6.6266 0.00000
74 8.8386 0.00000
75 9.4491 0.00000
76 12.1595 0.00000
77 14.3744 0.00000
78 36.4072 0.00000
79 451.2015 0.00000
80 776.8190 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7544 1.00000
2 -26.0824 1.00000
3 -25.5011 1.00000
4 -25.3351 1.00000
5 -22.3933 1.00000
6 -18.2692 1.00000
7 -17.8635 1.00000
8 -17.7502 1.00000
9 -17.0517 1.00000
10 -16.8023 1.00000
11 -16.4339 1.00000
12 -16.0766 1.00000
13 -13.4636 1.00000
14 -13.1402 1.00000
15 -12.9072 1.00000
16 -12.4736 1.00000
17 -12.2602 1.00000
18 -12.1633 1.00000
19 -11.8203 1.00000
20 -11.6758 1.00000
21 -11.4790 1.00000
22 -11.0279 1.00000
23 -10.8691 1.00000
24 -10.7710 1.00000
25 -10.5942 1.00000
26 -10.4453 1.00000
27 -10.4029 1.00000
28 -9.8169 1.00000
29 -9.7434 1.00000
30 -9.3009 1.00000
31 -9.0251 1.00000
32 -8.8106 1.00000
33 -8.7268 1.00000
34 -8.4437 1.00000
35 -8.2754 1.00000
36 -8.0958 1.00001
37 -7.7682 1.01454
38 -7.2892 0.08087
39 -7.2377 -0.00291
40 -7.1907 -0.03214
41 -7.0019 -0.00714
42 -6.7546 -0.00002
43 -6.5553 -0.00000
44 -6.3017 -0.00000
45 -0.6130 0.00000
46 0.2300 0.00000
47 0.6592 0.00000
48 0.6765 0.00000
49 0.7894 0.00000
50 0.8398 0.00000
51 0.8817 0.00000
52 0.9774 0.00000
53 1.0504 0.00000
54 1.0896 0.00000
55 1.1701 0.00000
56 1.2857 0.00000
57 1.3896 0.00000
58 1.4385 0.00000
59 1.4786 0.00000
60 1.5067 0.00000
61 1.5575 0.00000
62 1.6267 0.00000
63 1.6725 0.00000
64 1.7021 0.00000
65 1.8037 0.00000
66 1.8375 0.00000
67 1.8650 0.00000
68 1.8876 0.00000
69 1.9448 0.00000
70 1.9933 0.00000
71 2.0419 0.00000
72 2.1067 0.00000
73 2.1601 0.00000
74 2.2161 0.00000
75 2.2958 0.00000
76 2.3886 0.00000
77 2.4510 0.00000
78 2.5707 0.00000
79 2.6107 0.00000
80 2.6809 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
14.185 17.039 -0.000 0.000 -0.007 -0.002 -0.001 -0.029
17.039 20.469 -0.000 0.000 -0.009 -0.003 -0.001 -0.035
-0.000 -0.000 -7.689 0.058 0.050 -10.735 0.093 0.079
0.000 0.000 0.058 -7.619 0.030 0.093 -10.627 0.048
-0.007 -0.009 0.050 0.030 -7.530 0.079 0.048 -10.485
-0.002 -0.003 -10.735 0.093 0.079 -14.350 0.147 0.124
-0.001 -0.001 0.093 -10.627 0.048 0.147 -14.183 0.076
-0.029 -0.035 0.079 0.048 -10.485 0.124 0.076 -13.960
pseudopotential strength for first ion, spin component: 2
14.345 17.235 -0.002 0.001 -0.003 -0.010 -0.003 -0.015
17.235 20.708 -0.003 0.001 -0.005 -0.012 -0.003 -0.019
-0.002 -0.003 -7.660 -0.051 -0.021 -10.687 -0.081 -0.035
0.001 0.001 -0.051 -7.702 -0.008 -0.081 -10.757 -0.012
-0.003 -0.005 -0.021 -0.008 -7.718 -0.035 -0.012 -10.785
-0.010 -0.012 -10.687 -0.081 -0.035 -14.274 -0.129 -0.056
-0.003 -0.003 -0.081 -10.757 -0.012 -0.129 -14.387 -0.020
-0.015 -0.019 -0.035 -0.012 -10.785 -0.056 -0.020 -14.435
total augmentation occupancy for first ion, spin component: 1
297.553 ******* -3.153 6.179 7.786 1.259 -3.561 -4.178
******* 210.311 2.777 -5.286 -6.408 -1.185 3.054 3.458
-3.153 2.777 1.707 -0.237 0.432 -1.065 0.272 -0.183
6.179 -5.286 -0.237 2.710 0.194 0.270 -1.087 -0.107
7.786 -6.408 0.432 0.194 3.551 -0.338 -0.156 -1.885
1.259 -1.185 -1.065 0.270 -0.338 0.862 -0.268 0.300
-3.561 3.054 0.272 -1.087 -0.156 -0.268 0.702 0.022
-4.178 3.458 -0.183 -0.107 -1.885 0.300 0.022 1.486
total augmentation occupancy for first ion, spin component: 2
292.004 ******* -3.458 6.061 6.601 1.330 -3.537 -3.872
******* 209.253 3.027 -5.178 -5.398 -1.226 3.042 3.279
-3.458 3.027 1.555 -0.596 0.040 -1.046 0.331 -0.137
6.061 -5.178 -0.596 0.499 0.384 0.324 -0.685 -0.169
6.601 -5.398 0.040 0.384 1.623 -0.294 -0.219 -1.632
1.330 -1.226 -1.046 0.324 -0.294 0.859 -0.278 0.294
-3.537 3.042 0.331 -0.685 -0.219 -0.278 0.628 0.036
-3.872 3.279 -0.137 -0.169 -1.632 0.294 0.036 1.447
------------------------ 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 2913.52685 983.03237 1698.37357 -1110.65776 168.83424 189.38217
Hartree 2813.27233 1555.83777 1938.44887 -638.89771 97.31002 148.72047
E(xc) -341.32231 -342.01888 -341.31130 -0.48114 0.44956 0.07595
Local -6523.18310 -3395.84687 -4474.13412 1688.60200 -269.57418 -340.60274
n-local 46330.74249 41497.75387 36158.35600 396.30155 2011.23469 -7288.27322
augment 6.39097 5.44056 4.41338 -0.51805 0.13663 -0.72940
Kinetic 2417.64982 2493.24528 2453.39244 80.43633 -66.14665 -45.45913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 47623.4255289 42803.7925770 37443.8873241 414.7852309 1942.2443206 -7336.8859093
in kB 16955.8161687 15239.8369122 13331.4994262 147.6798875 691.5155155 -2612.2205059
external PRESSURE = 15175.7175024 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
-----------------------------------------------------------------------------------------------
0.671E+01 0.139E+02 -.223E+01 -.180E+02 -.227E+02 -.213E+01 -.496E+04 0.136E+05 -.891E+04 -.938E+01 -.507E+00 0.179E+01
-.260E+02 -.139E+02 -.526E+02 0.300E+02 0.158E+02 0.619E+02 -.602E+02 -.838E+02 0.114E+03 -.173E+01 -.527E+00 -.236E+01
-.487E+02 -.297E+01 0.359E+02 0.593E+02 0.333E+01 -.451E+02 0.121E+04 0.452E+03 -.333E+03 -.266E+01 0.115E-01 0.241E+01
0.746E+02 0.111E+02 0.246E+02 -.897E+02 -.157E+02 -.269E+02 0.988E+03 0.251E+02 0.304E+03 0.707E+01 0.167E+01 0.350E+01
0.207E+02 -.675E+02 0.254E+02 -.232E+02 0.813E+02 -.291E+02 -.855E+02 -.424E+03 0.411E+03 0.287E+01 -.505E+01 0.484E+01
0.360E+01 0.318E+01 0.756E+02 -.995E+00 -.582E+01 -.923E+02 0.107E+03 -.281E+02 -.170E+03 0.740E+00 0.642E+00 0.772E+01
0.502E+02 0.374E+01 -.533E+02 -.643E+02 -.633E+01 0.685E+02 0.308E+03 0.188E+03 0.621E+01 0.890E+01 0.350E+00 -.693E+01
0.205E+02 -.644E+02 -.161E+02 -.232E+02 0.827E+02 0.187E+02 -.162E+03 0.887E+02 0.129E+03 0.512E+01 -.921E+01 -.234E+01
0.623E+02 -.145E+01 0.276E+02 -.789E+02 -.973E+00 -.403E+02 0.551E+02 0.135E+02 0.266E+03 0.106E+02 0.511E+00 0.474E+01
-.245E+02 -.427E+01 0.790E+02 0.303E+02 0.774E+01 -.925E+02 0.173E+03 0.206E+03 0.257E+02 -.235E+01 -.245E+00 0.608E+01
-.184E+02 0.717E+02 0.248E+02 0.233E+02 -.852E+02 -.274E+02 0.562E+02 0.580E+03 -.870E+02 -.199E+01 0.516E+01 0.420E+01
0.463E+02 0.237E+02 0.387E+02 -.564E+02 -.261E+02 -.443E+02 0.878E+02 -.146E+03 -.965E+02 0.951E+00 0.251E+01 0.582E+01
-.290E+02 0.644E+02 -.197E+02 0.353E+02 -.790E+02 0.236E+02 0.648E+02 -.331E+03 0.145E+03 -.490E+01 0.710E+01 -.128E+01
-.461E+02 0.163E+02 0.490E+02 0.565E+02 -.158E+02 -.632E+02 0.546E+02 -.316E+03 0.624E+02 -.731E+01 0.149E+01 0.559E+01
-.459E+02 -.760E+01 -.231E+02 0.539E+02 0.919E+01 0.242E+02 0.971E+01 0.347E+02 0.324E+03 -.738E+01 -.916E+00 -.108E+01
0.304E+02 -.604E+02 0.900E+01 -.439E+02 0.774E+02 -.162E+02 0.491E+03 -.160E+03 0.261E+02 0.544E+01 -.108E+02 0.439E+01
-.119E+02 -.437E+02 -.479E+02 0.187E+02 0.547E+02 0.665E+02 0.460E+03 0.552E+03 0.482E+03 -.372E+01 -.861E+01 -.832E+01
-.330E+02 -.445E+02 0.263E+02 0.478E+02 0.515E+02 -.412E+02 0.283E+03 -.150E+02 -.417E+03 -.699E+01 -.640E+01 0.782E+01
-.759E+01 -.648E+02 0.260E+01 0.875E+01 0.813E+02 -.849E+01 0.218E+03 0.114E+04 -.310E+02 -.422E+01 -.813E+01 0.191E+01
-.912E+01 -.196E+02 -.659E+02 0.112E+02 0.224E+02 0.845E+02 0.491E+03 0.302E+03 -.568E+03 -.407E+01 -.272E+01 -.854E+01
-.652E+02 -.221E+02 -.778E+01 0.848E+02 0.242E+02 0.521E+01 -.704E+03 0.191E+03 -.179E+03 -.976E+01 -.265E+01 0.456E+00
0.738E+01 0.115E+02 -.667E+02 -.686E+01 -.148E+02 0.926E+02 -.431E+03 -.377E+03 -.101E+04 -.373E+00 0.384E+01 -.141E+02
0.243E+02 0.623E+02 -.813E+01 -.318E+02 -.869E+02 0.237E+01 0.283E+01 0.238E+03 0.312E+02 0.386E+01 0.142E+02 0.242E+01
0.261E+02 0.485E+02 -.980E+02 -.276E+02 -.727E+02 0.101E+03 0.197E+04 0.798E+04 -.395E+01 -.105E+01 0.223E+02 -.203E+01
0.131E+03 -.638E+02 0.182E+03 -.155E+03 0.705E+02 -.202E+03 0.245E+05 0.122E+05 -.406E+04 0.178E+02 -.186E+01 0.212E+02
0.186E+03 -.781E+02 -.619E+02 -.226E+03 0.933E+02 0.725E+02 -.232E+04 0.800E+04 0.114E+04 0.378E+02 -.125E+02 -.756E+01
0.471E+01 0.117E+03 0.201E+03 0.225E+01 -.122E+03 -.222E+03 0.521E+04 -.599E+03 0.912E+03 -.483E+01 0.553E+01 0.225E+02
-.193E+03 0.102E+03 -.274E+02 0.233E+03 -.114E+03 0.242E+02 0.105E+05 0.726E+04 -.103E+05 -.343E+02 0.133E+02 0.298E+01
0.140E+00 -.144E+03 -.334E+02 0.104E+02 0.175E+03 0.183E+02 0.255E+04 -.624E+04 -.313E+03 -.719E+01 -.280E+02 0.118E+02
-.786E+02 -.102E+03 -.816E+02 0.107E+03 0.118E+03 0.861E+02 0.998E+04 0.112E+05 0.648E+03 -.267E+02 -.155E+02 -.581E+01
-.165E+01 -.313E+02 -.947E+02 0.269E+02 0.349E+02 0.768E+02 0.603E+04 0.489E+04 -.817E+03 -.181E+02 -.175E+01 0.971E+01
-.755E+01 -.355E+02 -.674E+02 0.360E+01 0.356E+02 0.479E+02 -.680E+04 -.940E+03 0.946E+03 0.444E+01 -.404E-01 0.144E+02
0.511E+02 0.131E+03 0.111E+03 -.489E+02 -.165E+03 -.150E+03 0.107E+05 0.215E+04 -.107E+05 0.140E+02 0.700E+01 0.389E+02
0.808E+02 0.115E+03 -.193E+03 -.116E+03 -.140E+03 0.222E+03 0.195E+05 -.279E+05 -.708E+04 0.355E+02 0.134E+02 -.170E+02
-.167E+03 -.141E+03 0.122E+03 0.189E+03 0.161E+03 -.170E+03 -.472E+04 0.919E+04 -.665E+04 -.948E+01 -.301E+01 0.427E+02
0.272E+02 0.191E+03 -.165E+03 -.211E+02 -.227E+03 0.177E+03 0.179E+05 0.123E+05 -.477E+03 -.228E+02 0.234E+02 -.380E+01
-----------------------------------------------------------------------------------------------
0.417E+02 -.271E+02 -.152E+03 -.355E-14 -.568E-13 -.853E-13 0.936E+05 0.551E+05 -.463E+05 -.363E+02 0.401E+01 0.147E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.90410 6.38554 8.85359 -7585.928783 12028.259352 -7632.139856
15.33025 6.66351 9.81683 -2658.941874 -1612.156905 1405.816788
15.72283 6.46001 8.21335 -1387.286205 -1077.240598 945.032277
2.94946 7.77521 5.48326 -1621.033883 -1507.608567 1590.510631
4.03772 9.19696 5.54841 -2686.124953 -1944.926720 1696.723506
4.36162 7.87563 4.39516 -2490.299264 -1559.856484 1105.951406
2.12977 8.28049 9.85799 -2297.954598 -1343.796108 1299.382447
2.94309 9.60830 8.98279 -2760.834008 -1432.025604 1414.572334
2.05390 8.34309 8.07486 -2552.055722 -1518.144072 1542.628286
8.33093 6.50432 4.41265 -2424.576095 -1320.862809 1303.324500
8.30032 5.14741 5.57812 -2541.939234 -958.108274 1199.458416
6.84646 6.18212 5.36398 -2522.333127 -1675.814020 1188.675065
10.45080 4.05350 8.59833 -2534.857499 -1868.714634 1432.004254
10.57256 5.26166 7.20652 -2543.351326 -1844.110501 1338.599115
11.32650 6.01510 8.87753 -2590.787726 -1494.433299 1608.699265
4.87678 10.38495 7.57162 -2117.811654 -1683.737363 1308.156560
6.01257 10.02697 8.88354 -2137.979377 -975.289506 1777.382775
6.52898 9.86335 7.18753 -2310.651547 -1544.145467 860.695385
8.75198 9.28666 8.37816 -2386.509859 -385.176653 1249.958159
8.93051 8.35176 9.88376 -2112.385895 -1227.403447 726.620741
10.19264 8.27529 8.63332 -3295.204263 -1339.291714 1104.065093
6.41184 6.71911 9.61905 -3031.960224 -1906.148530 281.870202
6.10488 5.69517 8.21778 -2601.881571 -1302.556913 1312.764023
6.44299 6.70329 8.51625 -631.628955 6445.017001 1281.977206
4.00065 8.10172 5.41031 21926.632901 10633.952972 -2777.809537
2.69904 8.53118 8.95060 -4918.884021 6468.891901 2426.810926
7.94770 6.17678 5.39031 2614.733225 -2128.075487 2198.108640
10.27872 5.12105 8.25408 7912.471704 5734.293574 -9056.271196
5.68850 9.70924 7.88078 -50.488689 -7766.292778 968.273204
9.10690 8.33445 8.79819 7385.154841 9674.729889 1931.584218
8.23291 6.89140 8.00950 3432.204086 3366.321720 460.011438
5.16390 7.90683 7.89621 -9405.154376 -2469.873236 2225.269410
4.81195 7.40857 6.34829 8106.788291 588.498906 -9384.597836
3.86679 7.72133 8.92063 16894.381706 -29444.911671 -5778.952786
8.43948 7.08555 6.37850 -7307.349295 7677.410866 -5370.632450
8.93510 5.43743 8.50687 15233.827269 10713.325177 815.477389
-----------------------------------------------------------------------------------
total drift: 93637.815977 55071.570810 -46256.867130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2142259.4434665982 eV
energy without entropy= -2142259.4808950489 energy(sigma->0) = -2142259.45594275
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.975 1.621 0.017 2.612
2 0.130 0.003 0.000 0.134
3 0.151 0.004 0.000 0.156
4 0.143 0.003 0.000 0.146
5 0.132 0.002 0.000 0.135
6 0.129 0.002 0.000 0.131
7 0.119 0.002 0.000 0.121
8 0.129 0.002 0.000 0.131
9 0.114 0.002 0.000 0.116
10 0.136 0.002 0.000 0.138
11 0.138 0.002 0.000 0.140
12 0.135 0.002 0.000 0.137
13 0.132 0.002 0.000 0.134
14 0.125 0.002 0.000 0.128
15 0.071 0.001 0.000 0.072
16 0.126 0.002 0.000 0.128
17 0.122 0.002 0.000 0.124
18 0.138 0.002 0.000 0.140
19 0.129 0.002 0.000 0.131
20 0.140 0.001 0.000 0.141
21 0.140 0.002 0.000 0.142
22 0.111 0.002 0.000 0.113
23 0.136 0.002 0.000 0.138
24 0.565 0.820 0.024 1.409
25 0.595 1.290 0.046 1.931
26 0.644 1.164 0.036 1.844
27 0.614 1.315 0.045 1.973
28 0.586 1.213 0.037 1.836
29 0.597 0.975 0.022 1.595
30 0.614 1.130 0.023 1.767
31 0.710 0.738 0.264 1.712
32 0.688 0.683 0.269 1.641
33 1.169 2.419 0.026 3.614
34 1.236 1.795 0.029 3.060
35 1.225 2.503 0.026 3.755
36 1.224 1.903 0.023 3.151
--------------------------------------------------
tot 14.27 19.61 0.89 34.78
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.108 -0.003 0.003 -0.108
2 -0.015 0.000 0.000 -0.015
3 -0.012 0.001 0.000 -0.011
4 -0.022 0.000 0.000 -0.022
5 -0.018 0.000 0.000 -0.018
6 -0.033 -0.000 0.000 -0.034
7 -0.003 -0.000 0.000 -0.003
8 0.002 0.000 0.000 0.003
9 -0.007 0.000 0.000 -0.006
10 -0.031 -0.000 0.000 -0.031
11 -0.014 -0.000 0.000 -0.014
12 -0.026 -0.000 0.000 -0.026
13 0.007 -0.000 0.000 0.007
14 -0.001 0.000 0.000 -0.000
15 0.003 0.000 0.000 0.003
16 -0.035 -0.000 0.000 -0.036
17 -0.034 -0.000 0.000 -0.034
18 -0.018 0.000 0.000 -0.018
19 -0.028 -0.000 0.000 -0.029
20 -0.023 -0.001 0.000 -0.024
21 -0.023 -0.000 0.000 -0.023
22 -0.036 0.000 0.000 -0.036
23 -0.026 -0.000 0.000 -0.026
24 -0.070 -0.096 0.012 -0.154
25 -0.095 -0.230 0.008 -0.317
26 -0.031 -0.079 0.015 -0.095
27 -0.085 -0.249 0.009 -0.325
28 -0.099 -0.086 0.018 -0.166
29 -0.056 -0.204 0.006 -0.255
30 -0.066 -0.315 0.006 -0.375
31 0.086 0.074 0.079 0.239
32 0.049 0.070 0.067 0.185
33 -0.101 -0.486 0.013 -0.574
34 -0.017 0.101 0.020 0.103
35 -0.028 -0.057 0.014 -0.071
36 0.004 0.368 0.011 0.383
--------------------------------------------------
tot -1.01 -1.19 0.28 -1.92
total amount of memory used by VASP MPI-rank0 541223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4067. 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): 403.542
User time (sec): 377.198
System time (sec): 26.345
Elapsed time (sec): 406.901
Maximum memory used (kb): 1590140.
Average memory used (kb): N/A
Minor page faults: 383211
Major page faults: 0
Voluntary context switches: 19802