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 2024.09.13 09:46:27
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 = 60
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 0.693 0.622 0.446-
2 0.712 0.661 0.645-
3 0.593 0.388 0.423-
4 0.593 0.477 0.281-
5 0.420 0.534 0.413-
6 0.492 0.571 0.676-
7 0.485 0.025 0.876-
8 0.270 0.349 0.780-
9 0.396 0.392 0.247-
10 0.249 0.311 0.326-
11 0.297 0.386 0.904-
12 0.533 0.359 0.328- 17 0.45
13 0.472 0.976 0.556-
14 0.855 0.597 0.276-
15 0.345 0.686 0.920-
16 0.967 0.267 0.765-
17 0.526 0.388 0.331- 12 0.45
18 0.040 0.346 0.292-
19 0.040 0.385 0.613-
20 0.547 0.115 0.408-
21 0.478 0.412 0.156-
22 0.571 0.762 0.252-
23 0.144 0.136 0.451-
24 0.269 0.483 0.359-
25 0.466 0.561 0.577- 32 1.51
26 0.480 0.582 0.283-
27 0.163 0.348 0.861-
28 0.469 0.251 0.496- 33 1.48
29 0.395 0.113 0.353-
30 0.334 0.549 0.189-
31 0.964 0.974 0.763-
32 0.534 0.539 0.540- 25 1.51
33 0.420 0.324 0.507- 28 1.48
34 0.832 0.127 0.228-
35 0.687 0.222 0.609-
36 0.661 0.407 0.937-
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)
0.692990530 0.622213090 0.446246620
0.711976830 0.660814770 0.644620210
0.593300380 0.387615420 0.422811770
0.592702040 0.476877020 0.281490330
0.419807370 0.534108500 0.413275690
0.491971920 0.570936370 0.675705070
0.484636190 0.025287050 0.875678470
0.269628660 0.349119780 0.779705160
0.395819100 0.392298890 0.246806360
0.248743850 0.310891980 0.325554430
0.296576220 0.386059690 0.903573650
0.532821250 0.359255020 0.328265390
0.471640270 0.975777780 0.556031220
0.855147850 0.596612280 0.276260910
0.345488300 0.686185780 0.919983090
0.966690700 0.267412380 0.765200230
0.526346300 0.387963290 0.330707990
0.039732170 0.346332530 0.292197070
0.039637810 0.385462160 0.613034670
0.547039750 0.115008010 0.408428750
0.477555750 0.411783910 0.155841150
0.570976570 0.761720340 0.251877150
0.144481890 0.135860040 0.450888410
0.269357420 0.483196720 0.358941440
0.465818180 0.561188960 0.577146810
0.480238070 0.581983980 0.282817000
0.163160440 0.347950090 0.861429250
0.469108740 0.250575490 0.496193580
0.394705590 0.112550720 0.353127760
0.334466520 0.548769200 0.189107590
0.963903540 0.974431650 0.762610870
0.533723100 0.538709360 0.539539040
0.420488520 0.323986320 0.507082510
0.831993570 0.127005800 0.228241770
0.686705570 0.222067820 0.608590310
0.661190130 0.407261870 0.937226720
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 = 60; 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 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.69299053 0.62221309 0.44624662
0.71197683 0.66081477 0.64462021
0.59330038 0.38761542 0.42281177
0.59270204 0.47687702 0.28149033
0.41980737 0.53410850 0.41327569
0.49197192 0.57093637 0.67570507
0.48463619 0.02528705 0.87567847
0.26962866 0.34911978 0.77970516
0.39581910 0.39229889 0.24680636
0.24874385 0.31089198 0.32555443
0.29657622 0.38605969 0.90357365
0.53282125 0.35925502 0.32826539
0.47164027 0.97577778 0.55603122
0.85514785 0.59661228 0.27626091
0.34548830 0.68618578 0.91998309
0.96669070 0.26741238 0.76520023
0.52634630 0.38796329 0.33070799
0.03973217 0.34633253 0.29219707
0.03963781 0.38546216 0.61303467
0.54703975 0.11500801 0.40842875
0.47755575 0.41178391 0.15584115
0.57097657 0.76172034 0.25187715
0.14448189 0.13586004 0.45088841
0.26935742 0.48319672 0.35894144
0.46581818 0.56118896 0.57714681
0.48023807 0.58198398 0.28281700
0.16316044 0.34795009 0.86142925
0.46910874 0.25057549 0.49619358
0.39470559 0.11255072 0.35312776
0.33446652 0.54876920 0.18910759
0.96390354 0.97443165 0.76261087
0.53372310 0.53870936 0.53953904
0.42048852 0.32398632 0.50708251
0.83199357 0.12700580 0.22824177
0.68670557 0.22206782 0.60859031
0.66119013 0.40726187 0.93722672
position of ions in cartesian coordinates (Angst):
13.85981060 9.33319635 6.69369930
14.23953660 9.91222155 9.66930315
11.86600760 5.81423130 6.34217655
11.85404080 7.15315530 4.22235495
8.39614740 8.01162750 6.19913535
9.83943840 8.56404555 10.13557605
9.69272380 0.37930575 13.13517705
5.39257320 5.23679670 11.69557740
7.91638200 5.88448335 3.70209540
4.97487700 4.66337970 4.88331645
5.93152440 5.79089535 13.55360475
10.65642500 5.38882530 4.92398085
9.43280540 14.63666670 8.34046830
17.10295700 8.94918420 4.14391365
6.90976600 10.29278670 13.79974635
19.33381400 4.01118570 11.47800345
10.52692600 5.81944935 4.96061985
0.79464340 5.19498795 4.38295605
0.79275620 5.78193240 9.19552005
10.94079500 1.72512015 6.12643125
9.55111500 6.17675865 2.33761725
11.41953140 11.42580510 3.77815725
2.88963780 2.03790060 6.76332615
5.38714840 7.24795080 5.38412160
9.31636360 8.41783440 8.65720215
9.60476140 8.72975970 4.24225500
3.26320880 5.21925135 12.92143875
9.38217480 3.75863235 7.44290370
7.89411180 1.68826080 5.29691640
6.68933040 8.23153800 2.83661385
19.27807080 14.61647475 11.43916305
10.67446200 8.08064040 8.09308560
8.40977040 4.85979480 7.60623765
16.63987140 1.90508700 3.42362655
13.73411140 3.33101730 9.12885465
13.22380260 6.10892805 14.05840080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 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 1277132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. 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 2538
Maximum index for augmentation-charges 2274 (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 : 2816
total energy-change (2. order) : 0.5274549E+03 (-0.1851775E+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 = 239.48782979
-Hartree energ DENC = -3114.85518880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.50610591
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00539561
eigenvalues EBANDS = -360.84784259
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 527.45490252 eV
energy without entropy = 527.44950691 energy(sigma->0) = 527.45310398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.3944313E+03 (-0.3716295E+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 = 239.48782979
-Hartree energ DENC = -3114.85518880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.50610591
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00333890
eigenvalues EBANDS = -755.27703952
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.02364888 eV
energy without entropy = 133.02030998 energy(sigma->0) = 133.02253591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1848826E+03 (-0.1653726E+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 = 239.48782979
-Hartree energ DENC = -3114.85518880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.50610591
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.03603918
eigenvalues EBANDS = -940.12021274
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.85890243 eV
energy without entropy = -51.82286325 energy(sigma->0) = -51.84688937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.1893965E+02 (-0.1813334E+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 = 239.48782979
-Hartree energ DENC = -3114.85518880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.50610591
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01142478
eigenvalues EBANDS = -959.10732264
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.79854836 eV
energy without entropy = -70.80997314 energy(sigma->0) = -70.80235662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5305993E+00 (-0.5206668E+00)
number of electron 86.9999963 magnetization 34.1299503
augmentation part 3.3551821 magnetization 11.7395661
Broyden mixing:
rms(total) = 0.35457E+01 rms(broyden)= 0.35442E+01
rms(prec ) = 0.43346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3114.85518880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.50610591
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01822769
eigenvalues EBANDS = -959.64472484
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.32914765 eV
energy without entropy = -71.34737534 energy(sigma->0) = -71.33522355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.8011371E+02 (-0.2733057E+02)
number of electron 86.9999950 magnetization 33.5030459
augmentation part 0.3359919 magnetization 14.0809823
Broyden mixing:
rms(total) = 0.72678E+01 rms(broyden)= 0.72643E+01
rms(prec ) = 0.92209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3297.87875673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.91559141
PAW double counting = 3104.21646812 -3081.63951709
entropy T*S EENTRO = -0.03937911
eigenvalues EBANDS = -906.93333503
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.44285684 eV
energy without entropy = -151.40347773 energy(sigma->0) = -151.42973047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1280022E+03 (-0.5973677E+01)
number of electron 86.9999970 magnetization 33.0481443
augmentation part 2.1638792 magnetization 10.9449877
Broyden mixing:
rms(total) = 0.31993E+01 rms(broyden)= 0.31945E+01
rms(prec ) = 0.42099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
0.4937 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3217.28809015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.38144854
PAW double counting = 3030.20787637 -3007.36496166
entropy T*S EENTRO = -0.04123171
eigenvalues EBANDS = -853.25173218
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.44061920 eV
energy without entropy = -23.39938749 energy(sigma->0) = -23.42687529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.8922248E+01 (-0.4664797E+01)
number of electron 86.9999966 magnetization 33.1110212
augmentation part 1.4283588 magnetization 2.9833134
Broyden mixing:
rms(total) = 0.35725E+01 rms(broyden)= 0.35703E+01
rms(prec ) = 0.41903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
0.3279 0.3279 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3208.45975748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.99585866
PAW double counting = 3082.16824423 -3059.99866572
entropy T*S EENTRO = -0.32373949
eigenvalues EBANDS = -849.81638275
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.51837096 eV
energy without entropy = -14.19463146 energy(sigma->0) = -14.41045779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.3697823E+01 (-0.5326505E+00)
number of electron 86.9999938 magnetization 33.3453608
augmentation part 1.5020817 magnetization -4.1136897
Broyden mixing:
rms(total) = 0.34625E+01 rms(broyden)= 0.34613E+01
rms(prec ) = 0.37165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
0.3491 0.2113 0.1559 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3208.93106717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.75569599
PAW double counting = 3092.15926968 -3069.86369289
entropy T*S EENTRO = -0.10916911
eigenvalues EBANDS = -849.14330246
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.21619437 eV
energy without entropy = -18.10702526 energy(sigma->0) = -18.17980467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1020543E+02 (-0.1009734E+01)
number of electron 87.0000019 magnetization 33.4619411
augmentation part 1.6415329 magnetization 3.0046600
Broyden mixing:
rms(total) = 0.35006E+01 rms(broyden)= 0.34989E+01
rms(prec ) = 0.42243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1987
0.3492 0.1987 0.1987 0.1968 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3205.96817192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.84055755
PAW double counting = 3089.95447029 -3067.58279506
entropy T*S EENTRO = -0.15820471
eigenvalues EBANDS = -857.42355579
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.42162805 eV
energy without entropy = -28.26342334 energy(sigma->0) = -28.36889315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.3245303E+01 (-0.1428522E+01)
number of electron 86.9999920 magnetization 33.5109692
augmentation part 1.8037659 magnetization 0.9848754
Broyden mixing:
rms(total) = 0.34967E+01 rms(broyden)= 0.34953E+01
rms(prec ) = 0.40440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1711
0.3481 0.1976 0.1976 0.1955 0.0506 0.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3204.23391597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.62852009
PAW double counting = 3088.75232471 -3066.33404407
entropy T*S EENTRO = 0.06035730
eigenvalues EBANDS = -860.45624443
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.66693078 eV
energy without entropy = -31.72728808 energy(sigma->0) = -31.68704988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1721415E+00 (-0.8851451E-01)
number of electron 86.9999934 magnetization 33.6675262
augmentation part 1.6446391 magnetization -1.4048415
Broyden mixing:
rms(total) = 0.31759E+01 rms(broyden)= 0.31755E+01
rms(prec ) = 0.35656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1967
0.2646 0.2646 0.3533 0.2367 0.1053 0.1053 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3204.50619309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.29154109
PAW double counting = 3089.41669891 -3066.99348395
entropy T*S EENTRO = -0.11466935
eigenvalues EBANDS = -859.50475450
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.49478930 eV
energy without entropy = -31.38011995 energy(sigma->0) = -31.45656618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.4474921E+01 (-0.5115069E+00)
number of electron 86.9999951 magnetization 33.7832532
augmentation part 1.8671352 magnetization 1.5664768
Broyden mixing:
rms(total) = 0.29928E+01 rms(broyden)= 0.29917E+01
rms(prec ) = 0.35094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1955
0.3137 0.3137 0.3602 0.2241 0.1207 0.1207 0.0662 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3201.21151301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.26932583
PAW double counting = 3087.81586915 -3065.39068461
entropy T*S EENTRO = -0.09510591
eigenvalues EBANDS = -865.27367312
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.96971007 eV
energy without entropy = -35.87460415 energy(sigma->0) = -35.93800810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1709282E+01 (-0.1280834E+00)
number of electron 86.9999938 magnetization 33.7694728
augmentation part 1.6905771 magnetization 0.4648648
Broyden mixing:
rms(total) = 0.32554E+01 rms(broyden)= 0.32551E+01
rms(prec ) = 0.37893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1776
0.3077 0.3077 0.3631 0.2208 0.1209 0.1209 0.0729 0.0459 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3201.45186708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.91643474
PAW double counting = 3090.39387666 -3067.95231874
entropy T*S EENTRO = 0.02524340
eigenvalues EBANDS = -865.52643254
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.67899197 eV
energy without entropy = -37.70423537 energy(sigma->0) = -37.68740643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.9901889E-01 (-0.4397171E-02)
number of electron 86.9999938 magnetization 33.7791830
augmentation part 1.6715912 magnetization 0.4048140
Broyden mixing:
rms(total) = 0.33032E+01 rms(broyden)= 0.33032E+01
rms(prec ) = 0.38428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1805
0.3629 0.2937 0.2937 0.2152 0.1376 0.1376 0.1169 0.1169 0.0841 0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3201.63128463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.00849416
PAW double counting = 3090.57869713 -3068.14100475
entropy T*S EENTRO = 0.02902593
eigenvalues EBANDS = -865.33997250
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.57997307 eV
energy without entropy = -37.60899900 energy(sigma->0) = -37.58964838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.1611578E-01 (-0.1001274E-01)
number of electron 86.9999939 magnetization 33.7191281
augmentation part 1.6676103 magnetization 0.2929507
Broyden mixing:
rms(total) = 0.32755E+01 rms(broyden)= 0.32755E+01
rms(prec ) = 0.38038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2057
0.2911 0.2911 0.3626 0.2887 0.2887 0.2358 0.1354 0.1354 0.0934 0.0934
0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3201.59971781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.04628961
PAW double counting = 3091.43918407 -3068.99541113
entropy T*S EENTRO = 0.02246586
eigenvalues EBANDS = -865.39273950
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.56385730 eV
energy without entropy = -37.58632316 energy(sigma->0) = -37.57134592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) : 0.5829422E+00 (-0.3111070E-01)
number of electron 86.9999935 magnetization 33.8441657
augmentation part 1.6956418 magnetization 0.5535102
Broyden mixing:
rms(total) = 0.33225E+01 rms(broyden)= 0.33224E+01
rms(prec ) = 0.38511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2377
0.4289 0.4289 0.3007 0.3666 0.2738 0.2738 0.2473 0.1437 0.1437 0.0991
0.0991 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3201.55324694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.52937652
PAW double counting = 3090.98266082 -3068.55919597
entropy T*S EENTRO = 0.03159423
eigenvalues EBANDS = -865.32817537
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.98091511 eV
energy without entropy = -37.01250934 energy(sigma->0) = -36.99144652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.7507548E+00 (-0.9093520E-01)
number of electron 86.9999949 magnetization 33.8642729
augmentation part 1.6834181 magnetization 0.5609600
Broyden mixing:
rms(total) = 0.31592E+01 rms(broyden)= 0.31587E+01
rms(prec ) = 0.36922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2382
0.4563 0.4563 0.3222 0.3716 0.2964 0.2964 0.2300 0.1478 0.1478 0.1207
0.1020 0.1020 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3199.95930580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.78338525
PAW double counting = 3088.01384493 -3065.56903794
entropy T*S EENTRO = -0.00181191
eigenvalues EBANDS = -866.91481607
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.73166995 eV
energy without entropy = -37.72985804 energy(sigma->0) = -37.73106598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.1904387E+00 (-0.6196458E-02)
number of electron 86.9999949 magnetization 33.9005920
augmentation part 1.6743304 magnetization 0.5291802
Broyden mixing:
rms(total) = 0.31598E+01 rms(broyden)= 0.31598E+01
rms(prec ) = 0.36884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2702
0.5102 0.5102 0.3547 0.3547 0.3846 0.3296 0.3296 0.2253 0.2253 0.1552
0.1552 0.1005 0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3200.01083757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.62561792
PAW double counting = 3088.32148972 -3065.87519462
entropy T*S EENTRO = 0.01812006
eigenvalues EBANDS = -866.91737570
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.92210860 eV
energy without entropy = -37.94022867 energy(sigma->0) = -37.92814863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.1904252E+00 (-0.2503691E-01)
number of electron 86.9999951 magnetization 33.9371263
augmentation part 1.6513182 magnetization 0.4982574
Broyden mixing:
rms(total) = 0.31612E+01 rms(broyden)= 0.31611E+01
rms(prec ) = 0.36847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2679
0.5366 0.5366 0.3902 0.3902 0.3891 0.3418 0.3418 0.2231 0.2231 0.1566
0.1566 0.1006 0.1006 0.0466 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3199.66289327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.48761143
PAW double counting = 3085.95746196 -3063.49788921
entropy T*S EENTRO = 0.05556815
eigenvalues EBANDS = -867.36846449
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.11253385 eV
energy without entropy = -38.16810200 energy(sigma->0) = -38.13105657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.3473771E+00 (-0.1388265E-01)
number of electron 86.9999950 magnetization 33.9493108
augmentation part 1.6403353 magnetization 0.3678350
Broyden mixing:
rms(total) = 0.31624E+01 rms(broyden)= 0.31623E+01
rms(prec ) = 0.36900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
0.5688 0.5688 0.3999 0.3999 0.3510 0.3510 0.3714 0.2604 0.2604 0.2209
0.2209 0.1537 0.1537 0.1005 0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3199.31444521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.28899270
PAW double counting = 3085.44414652 -3062.97984084
entropy T*S EENTRO = 0.05074169
eigenvalues EBANDS = -867.86557742
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.45991097 eV
energy without entropy = -38.51065266 energy(sigma->0) = -38.47682487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1240597E+00 (-0.1892616E-01)
number of electron 86.9999955 magnetization 34.1189772
augmentation part 1.6550132 magnetization 0.2240593
Broyden mixing:
rms(total) = 0.30112E+01 rms(broyden)= 0.30111E+01
rms(prec ) = 0.34995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3353
0.7338 0.7338 0.4129 0.4129 0.4898 0.4898 0.3885 0.3885 0.4043 0.2582
0.2582 0.1542 0.1542 0.1743 0.1005 0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3200.07113898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.10180277
PAW double counting = 3089.05134025 -3066.59069272
entropy T*S EENTRO = -0.00830449
eigenvalues EBANDS = -866.98304909
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.58397067 eV
energy without entropy = -38.57566618 energy(sigma->0) = -38.58120251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.2953117E+01 (-0.1340943E+00)
number of electron 86.9999953 magnetization 34.5414776
augmentation part 1.5042107 magnetization -0.7983714
Broyden mixing:
rms(total) = 0.31831E+01 rms(broyden)= 0.31821E+01
rms(prec ) = 0.36893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3423
0.8058 0.8058 0.5112 0.5112 0.4130 0.4130 0.3816 0.3816 0.3290 0.3290
0.2732 0.2732 0.1541 0.1541 0.1776 0.1005 0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3200.49493258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.49122177
PAW double counting = 3094.95615685 -3072.48746851
entropy T*S EENTRO = -0.01564805
eigenvalues EBANDS = -867.90248835
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.53708728 eV
energy without entropy = -41.52143923 energy(sigma->0) = -41.53187126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.1301737E+01 (-0.2380225E+00)
number of electron 86.9999969 magnetization 35.0154799
augmentation part 1.8144793 magnetization 0.9720777
Broyden mixing:
rms(total) = 0.26134E+01 rms(broyden)= 0.26121E+01
rms(prec ) = 0.30466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3662
0.8772 0.8772 0.6049 0.6049 0.4153 0.4153 0.3994 0.3994 0.3944 0.3477
0.3477 0.2707 0.2707 0.1542 0.1542 0.1775 0.1005 0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3195.75763722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.33266123
PAW double counting = 3090.19576435 -3067.61720676
entropy T*S EENTRO = -0.05008539
eigenvalues EBANDS = -872.85839248
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.83882466 eV
energy without entropy = -42.78873928 energy(sigma->0) = -42.82212953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.1228507E+01 (-0.5293689E+00)
number of electron 86.9999949 magnetization 35.0069115
augmentation part 1.9292678 magnetization -0.0594905
Broyden mixing:
rms(total) = 0.21171E+01 rms(broyden)= 0.21147E+01
rms(prec ) = 0.23733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3573
0.8719 0.8719 0.5801 0.5801 0.4166 0.4166 0.3753 0.3753 0.4114 0.3756
0.3756 0.2633 0.2633 0.2334 0.1541 0.1541 0.1786 0.1005 0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3191.50230427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.19773920
PAW double counting = 3088.02533350 -3065.36350362
entropy T*S EENTRO = -0.02616610
eigenvalues EBANDS = -877.31450180
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.06733150 eV
energy without entropy = -44.04116539 energy(sigma->0) = -44.05860946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2008002E+01 (-0.2113088E+00)
number of electron 86.9999949 magnetization 35.2023908
augmentation part 1.8348989 magnetization -0.7775539
Broyden mixing:
rms(total) = 0.20713E+01 rms(broyden)= 0.20707E+01
rms(prec ) = 0.23532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3799
0.8732 0.8732 0.6880 0.6880 0.4184 0.4184 0.4358 0.4358 0.4493 0.4493
0.3662 0.3662 0.2806 0.2806 0.2203 0.1541 0.1541 0.1790 0.1005 0.1005
0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3194.79815087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.23749095
PAW double counting = 3109.34309475 -3086.74079398
entropy T*S EENTRO = -0.07470862
eigenvalues EBANDS = -874.95833776
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.07533393 eV
energy without entropy = -46.00062531 energy(sigma->0) = -46.05043106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2330091E+01 (-0.2768314E+00)
number of electron 86.9999956 magnetization 35.6169332
augmentation part 1.6908425 magnetization 0.4471139
Broyden mixing:
rms(total) = 0.24362E+01 rms(broyden)= 0.24354E+01
rms(prec ) = 0.28557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3946
0.8649 0.8649 0.8173 0.8173 0.4189 0.4189 0.4650 0.4650 0.4402 0.4402
0.4071 0.3683 0.3683 0.2725 0.2725 0.2445 0.1541 0.1541 0.1786 0.1005
0.1005 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3196.95055787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.60677238
PAW double counting = 3125.48111134 -3102.84240683
entropy T*S EENTRO = -0.09657135
eigenvalues EBANDS = -874.51984453
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.40542525 eV
energy without entropy = -48.30885391 energy(sigma->0) = -48.37323480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1311182E+01 (-0.8925316E+00)
number of electron 86.9999959 magnetization 36.2823389
augmentation part 1.8532894 magnetization -0.7903627
Broyden mixing:
rms(total) = 0.20047E+01 rms(broyden)= 0.20032E+01
rms(prec ) = 0.22280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4010
0.9007 0.9007 0.8357 0.8357 0.5777 0.5777 0.4191 0.4191 0.4088 0.4088
0.3780 0.3780 0.3191 0.3191 0.2724 0.2724 0.2658 0.1541 0.1541 0.0466
0.1005 0.1005 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3195.12966006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.66619975
PAW double counting = 3136.08265630 -3113.37166434
entropy T*S EENTRO = -0.03871616
eigenvalues EBANDS = -875.21913044
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.09424335 eV
energy without entropy = -47.05552719 energy(sigma->0) = -47.08133796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.1563843E+01 (-0.5642910E+00)
number of electron 86.9999958 magnetization 37.2314594
augmentation part 1.8362954 magnetization -0.6822366
Broyden mixing:
rms(total) = 0.17477E+01 rms(broyden)= 0.17474E+01
rms(prec ) = 0.19520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
0.8490 0.8490 0.8626 0.8626 0.7206 0.7206 0.4193 0.4193 0.4933 0.4933
0.4101 0.4101 0.3963 0.3317 0.3317 0.2722 0.2722 0.2342 0.1541 0.1541
0.0466 0.1005 0.1005 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3194.66562511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.27532105
PAW double counting = 3154.93276008 -3132.11455050
entropy T*S EENTRO = -0.06411537
eigenvalues EBANDS = -875.81026177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.53040001 eV
energy without entropy = -45.46628464 energy(sigma->0) = -45.50902822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.2870020E+00 (-0.3582353E+01)
number of electron 86.9999967 magnetization 37.2520824
augmentation part 2.0667114 magnetization 3.5423993
Broyden mixing:
rms(total) = 0.76711E+01 rms(broyden)= 0.76692E+01
rms(prec ) = 0.78036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4045
0.8498 0.8498 0.8638 0.8638 0.7217 0.7217 0.4193 0.4193 0.4983 0.4983
0.4105 0.4105 0.3997 0.3323 0.3323 0.2723 0.2723 0.2343 0.1541 0.1541
0.1786 0.1005 0.1005 0.0466 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3193.58389563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.34430703
PAW double counting = 3192.73806892 -3170.53762877
entropy T*S EENTRO = -0.06827680
eigenvalues EBANDS = -882.62604840
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.81740206 eV
energy without entropy = -45.74912526 energy(sigma->0) = -45.79464313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.1582430E+02 (-0.1493674E+03)
number of electron 86.9999965 magnetization 37.3311816
augmentation part 2.3079690 magnetization 0.4889197
Broyden mixing:
rms(total) = 0.16024E+01 rms(broyden)= 0.15964E+01
rms(prec ) = 0.17322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3939
0.8540 0.8540 0.8763 0.8763 0.7283 0.7283 0.4193 0.4193 0.4859 0.4859
0.4105 0.4105 0.4168 0.3216 0.3216 0.2719 0.2719 0.2315 0.1541 0.1541
0.1786 0.1005 0.1005 0.0466 0.1137 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3193.39275823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.62301206
PAW double counting = 3185.69910260 -3158.05914721
entropy T*S EENTRO = -0.07798263
eigenvalues EBANDS = -873.70140138
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.99310321 eV
energy without entropy = -29.91512057 energy(sigma->0) = -29.96710900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.6121261E+04 (-0.5454122E+04)
number of electron 86.9999967 magnetization 37.2459561
augmentation part 1.0300199 magnetization 1.3314286
Broyden mixing:
rms(total) = 0.16104E+04 rms(broyden)= 0.16104E+04
rms(prec ) = 0.16104E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
0.8535 0.8535 0.8744 0.8744 0.7291 0.7291 0.4193 0.4193 0.4859 0.4859
0.4106 0.4106 0.4146 0.3219 0.3219 0.2718 0.2718 0.2311 0.1541 0.1541
0.1787 0.1005 0.1005 0.0466 0.1257 0.0084 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3194.91815053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.29142738
PAW double counting = 3197.45972517 -3169.03044810
entropy T*S EENTRO = -0.03781334
eigenvalues EBANDS = -6993.93517708
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6151.25436491 eV
energy without entropy = -6151.21655157 energy(sigma->0) = -6151.24176047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.6159796E+04 (-0.4143685E+03)
number of electron 86.9999991 magnetization 38.0547007
augmentation part 2.3053050 magnetization 1.6317056
Broyden mixing:
rms(total) = 0.27267E+01 rms(broyden)= 0.21953E+01
rms(prec ) = 0.23257E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3713
0.8548 0.8548 0.8933 0.8933 0.7196 0.7196 0.4193 0.4193 0.4834 0.4834
0.4118 0.4118 0.4093 0.3267 0.3267 0.2715 0.2715 0.2298 0.1541 0.1541
0.1005 0.1005 0.0466 0.1781 0.1813 0.0740 0.0020 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3187.94047902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.92234972
PAW double counting = 3194.19573007 -3168.89571255
entropy T*S EENTRO = -0.04332168
eigenvalues EBANDS = -870.61349588
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.54114225 eV
energy without entropy = 8.58446393 energy(sigma->0) = 8.55558281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.2121417E+02 (-0.7682315E+01)
number of electron 86.9999993 magnetization 38.3659972
augmentation part 2.3407372 magnetization -1.1082246
Broyden mixing:
rms(total) = 0.24926E+01 rms(broyden)= 0.24697E+01
rms(prec ) = 0.26924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
0.8536 0.8536 0.8856 0.8856 0.7140 0.7140 0.4193 0.4193 0.4785 0.4785
0.4144 0.4144 0.4185 0.2186 0.3251 0.3251 0.2721 0.2721 0.2390 0.2390
0.2314 0.1541 0.1541 0.1786 0.1005 0.1005 0.0466 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3177.48986720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.83543368
PAW double counting = 3256.56202759 -3230.10755540
entropy T*S EENTRO = -0.01050504
eigenvalues EBANDS = -888.37863010
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.67302486 eV
energy without entropy = -12.66251983 energy(sigma->0) = -12.66952318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.4198240E+01 (-0.8471284E+00)
number of electron 86.9999987 magnetization 38.8157622
augmentation part 2.3279420 magnetization -0.7155110
Broyden mixing:
rms(total) = 0.22292E+01 rms(broyden)= 0.22274E+01
rms(prec ) = 0.24352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
0.8507 0.8507 0.8827 0.8827 0.7078 0.7078 0.4193 0.4193 0.3079 0.4835
0.4835 0.4149 0.4149 0.4212 0.3039 0.3039 0.3062 0.3062 0.2725 0.2725
0.1541 0.1541 0.0466 0.1005 0.1005 0.2333 0.1786 0.2005 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3179.41256310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.10151452
PAW double counting = 3260.64456126 -3236.22992137
entropy T*S EENTRO = -0.04296905
eigenvalues EBANDS = -887.84795869
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.87126484 eV
energy without entropy = -16.82829579 energy(sigma->0) = -16.85694182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1873325E+03 (-0.7804744E+02)
number of electron 86.9999985 magnetization 38.3928610
augmentation part 2.1352294 magnetization 4.8751201
Broyden mixing:
rms(total) = 0.24309E+03 rms(broyden)= 0.24309E+03
rms(prec ) = 0.24310E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3642
0.8513 0.8513 0.8883 0.8883 0.7073 0.7073 0.4193 0.4193 0.4837 0.4837
0.4183 0.4183 0.4173 0.2538 0.3149 0.3149 0.2990 0.2990 0.2725 0.2725
0.2341 0.1541 0.1541 0.2112 0.1786 0.1005 0.1005 0.0466 0.1219 0.0018
0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3179.62238759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.78280792
PAW double counting = 3267.68655130 -3269.57288052
entropy T*S EENTRO = -0.06802332
eigenvalues EBANDS = -1053.32590257
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.20376318 eV
energy without entropy = -204.13573986 energy(sigma->0) = -204.18108874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.2426545E+03 (-0.1798984E+04)
number of electron 86.9999981 magnetization 37.1582920
augmentation part 2.4562206 magnetization 0.2257416
Broyden mixing:
rms(total) = 0.26047E+01 rms(broyden)= 0.25971E+01
rms(prec ) = 0.28500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
0.8419 0.8419 0.8296 0.8296 0.7169 0.7169 0.4522 0.4190 0.4190 0.4425
0.4425 0.4087 0.4087 0.4627 0.4627 0.4603 0.3385 0.3385 0.2722 0.2722
0.2696 0.2696 0.2311 0.1541 0.1541 0.1005 0.1005 0.0466 0.1786 0.1615
0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3179.10801629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.03678339
PAW double counting = 3023.05150343 -2955.36923587
entropy T*S EENTRO = -0.02250005
eigenvalues EBANDS = -887.05385321
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.45075299 eV
energy without entropy = 38.47325304 energy(sigma->0) = 38.45825301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.4727962E+03 (-0.3210266E+03)
number of electron 86.9999965 magnetization 37.2862425
augmentation part 2.1679526 magnetization 6.6105223
Broyden mixing:
rms(total) = 0.28668E+02 rms(broyden)= 0.28667E+02
rms(prec ) = 0.28766E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3747
0.8357 0.8357 0.8038 0.8038 0.7260 0.7260 0.4952 0.4190 0.4190 0.4872
0.4872 0.4115 0.4115 0.4814 0.4814 0.4508 0.3412 0.3412 0.2767 0.2767
0.2728 0.2728 0.2348 0.1541 0.1541 0.1005 0.1005 0.0466 0.1786 0.1993
0.1328 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3188.86207289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.06176632
PAW double counting = 3273.05379090 -3254.82583145
entropy T*S EENTRO = 0.00950971
eigenvalues EBANDS = -1278.69873049
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34549631 eV
energy without entropy = -434.35500602 energy(sigma->0) = -434.34866622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4097714E+03 (-0.8038451E+02)
number of electron 86.9999949 magnetization 37.2601728
augmentation part 2.2462612 magnetization -2.9834762
Broyden mixing:
rms(total) = 0.22862E+01 rms(broyden)= 0.22793E+01
rms(prec ) = 0.26107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3909
0.8266 0.8266 0.7991 0.7991 0.7262 0.7262 0.6799 0.6799 0.5878 0.4190
0.4190 0.5277 0.5277 0.4163 0.4163 0.4128 0.4128 0.4384 0.3011 0.3011
0.2739 0.2739 0.2477 0.2265 0.1541 0.1541 0.1786 0.1005 0.1005 0.0466
0.1415 0.1415 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3188.48275123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.64390132
PAW double counting = 3348.14635545 -3325.45186332
entropy T*S EENTRO = 0.00710254
eigenvalues EBANDS = -877.35290902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.57409265 eV
energy without entropy = -24.58119519 energy(sigma->0) = -24.57646016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1346342E+02 (-0.1679868E+01)
number of electron 86.9999949 magnetization 37.2819167
augmentation part 2.1025789 magnetization 1.4527816
Broyden mixing:
rms(total) = 0.20769E+01 rms(broyden)= 0.20745E+01
rms(prec ) = 0.24236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3950
0.8411 0.8411 0.7694 0.7694 0.8199 0.8199 0.6195 0.7168 0.7168 0.4190
0.4190 0.4958 0.4958 0.4168 0.4168 0.4479 0.4479 0.4388 0.3090 0.3090
0.2734 0.2734 0.2614 0.2274 0.1541 0.1541 0.1925 0.1925 0.1786 0.1005
0.1005 0.0466 0.1318 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3191.49575131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.65470650
PAW double counting = 3397.27715513 -3374.74478505
entropy T*S EENTRO = -0.02910331
eigenvalues EBANDS = -879.61580917
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.03751560 eV
energy without entropy = -38.00841230 energy(sigma->0) = -38.02781450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.7332167E+01 (-0.3893974E+02)
number of electron 86.9999947 magnetization 36.9785514
augmentation part 2.1385978 magnetization 2.1090320
Broyden mixing:
rms(total) = 0.11309E+02 rms(broyden)= 0.11308E+02
rms(prec ) = 0.11344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
0.8965 0.8965 0.8987 0.8987 0.6538 0.8231 0.8231 0.7115 0.7115 0.4190
0.4190 0.5113 0.5113 0.4153 0.4153 0.5010 0.5010 0.4368 0.4124 0.4124
0.3056 0.3056 0.2746 0.2746 0.2458 0.1541 0.1541 0.2257 0.1005 0.1005
0.0466 0.1784 0.1771 0.1335 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3189.99952331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.37730398
PAW double counting = 3406.31119049 -3383.45858900
entropy T*S EENTRO = -0.00014375
eigenvalues EBANDS = -875.85165897
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.70534896 eV
energy without entropy = -30.70520522 energy(sigma->0) = -30.70530105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.6313274E+01 (-0.2421666E+01)
number of electron 86.9999964 magnetization 37.1444167
augmentation part 2.2140322 magnetization 2.7740524
Broyden mixing:
rms(total) = 0.15008E+01 rms(broyden)= 0.14940E+01
rms(prec ) = 0.16539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4204
0.9224 0.9224 0.9499 0.9499 0.6626 0.8553 0.8553 0.7023 0.7023 0.4190
0.4190 0.5661 0.5661 0.4147 0.4147 0.4984 0.4984 0.4514 0.4135 0.4135
0.3048 0.3048 0.2745 0.2745 0.2909 0.1541 0.1541 0.0466 0.1005 0.1005
0.2310 0.2101 0.1787 0.1912 0.1332 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3190.68514664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.50044848
PAW double counting = 3379.65473543 -3357.10922464
entropy T*S EENTRO = -0.07509750
eigenvalues EBANDS = -876.22040979
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.01862306 eV
energy without entropy = -36.94352556 energy(sigma->0) = -36.99359056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.1017969E+01 (-0.2800105E+02)
number of electron 86.9999970 magnetization 37.1641348
augmentation part 2.2916431 magnetization 3.9942214
Broyden mixing:
rms(total) = 0.15188E+02 rms(broyden)= 0.15188E+02
rms(prec ) = 0.15205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4097
0.9222 0.9222 0.9496 0.9496 0.6626 0.8566 0.8566 0.7025 0.7025 0.4190
0.4190 0.5662 0.5662 0.4978 0.4978 0.4147 0.4147 0.4140 0.4140 0.4510
0.3048 0.3048 0.2745 0.2745 0.2927 0.1541 0.1541 0.2313 0.1005 0.1005
0.2118 0.1787 0.1900 0.0466 0.1332 0.0094 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3189.15110757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.68777530
PAW double counting = 3380.59479829 -3358.04998630
entropy T*S EENTRO = -0.05709048
eigenvalues EBANDS = -876.94111491
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.00065407 eV
energy without entropy = -35.94356359 energy(sigma->0) = -35.98162391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) : 0.2142273E+02 (-0.2004109E+03)
number of electron 86.9999971 magnetization 37.1864270
augmentation part 2.3750875 magnetization 1.7166411
Broyden mixing:
rms(total) = 0.15986E+01 rms(broyden)= 0.15980E+01
rms(prec ) = 0.17002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4047
0.9239 0.9239 0.9512 0.9512 0.6633 0.8585 0.8585 0.7017 0.7017 0.4190
0.4190 0.5637 0.5637 0.4146 0.4146 0.4970 0.4970 0.4480 0.4112 0.4112
0.3047 0.3047 0.2745 0.2745 0.2914 0.1541 0.1541 0.2318 0.1005 0.1005
0.0466 0.2130 0.1787 0.1879 0.1164 0.1164 0.1332 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3189.12169036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.11255425
PAW double counting = 3394.52970860 -3345.25234928
entropy T*S EENTRO = -0.04004767
eigenvalues EBANDS = -882.72217202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.57792489 eV
energy without entropy = -14.53787722 energy(sigma->0) = -14.56457566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.2288747E+02 (-0.3994976E+00)
number of electron 86.9999966 magnetization 37.1809656
augmentation part 2.3618340 magnetization 1.6714089
Broyden mixing:
rms(total) = 0.15171E+01 rms(broyden)= 0.15165E+01
rms(prec ) = 0.16143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4055
0.9220 0.9220 0.9525 0.9525 0.8654 0.8654 0.6614 0.7016 0.7016 0.4190
0.4190 0.5655 0.5655 0.4973 0.4973 0.4147 0.4147 0.4447 0.4067 0.4067
0.2591 0.3039 0.3039 0.2745 0.2745 0.2906 0.2068 0.2068 0.1541 0.1541
0.0466 0.1005 0.1005 0.2328 0.2136 0.1787 0.1851 0.1333 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3189.24718550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.96306318
PAW double counting = 3374.21363538 -3352.01926396
entropy T*S EENTRO = 0.01315479
eigenvalues EBANDS = -877.30486661
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.46539113 eV
energy without entropy = -37.47854592 energy(sigma->0) = -37.46977606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1115115E+04 (-0.1036127E+04)
number of electron 86.9999959 magnetization 39.6269132
augmentation part 1.8159006 magnetization 12.0060659
Broyden mixing:
rms(total) = 0.14991E+04 rms(broyden)= 0.14991E+04
rms(prec ) = 0.14991E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
0.9221 0.9221 0.9526 0.9526 0.8589 0.8589 0.6615 0.7021 0.7021 0.4190
0.4190 0.5647 0.5647 0.5001 0.5001 0.4147 0.4147 0.4433 0.4069 0.4069
0.2544 0.3040 0.3040 0.2744 0.2744 0.2804 0.2092 0.2092 0.1541 0.1541
0.0466 0.1005 0.1005 0.2313 0.2082 0.1787 0.1870 0.1333 0.0018 0.0050
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3189.07434028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.01332831
PAW double counting = 3372.90143807 -3353.32294079
entropy T*S EENTRO = -0.04108812
eigenvalues EBANDS = -1989.97316576
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.58069698 eV
energy without entropy = -1152.53960886 energy(sigma->0) = -1152.56700094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.1221295E+04 (-0.4298319E+03)
number of electron 86.9999990 magnetization 37.5213664
augmentation part 2.9675099 magnetization 6.2086617
Broyden mixing:
rms(total) = 0.68874E+01 rms(broyden)= 0.67729E+01
rms(prec ) = 0.70626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3919
0.9258 0.9258 0.9595 0.9595 0.6642 0.8647 0.8647 0.6991 0.6991 0.4190
0.4190 0.5657 0.5657 0.4963 0.4963 0.4145 0.4145 0.4471 0.3975 0.3975
0.2054 0.2054 0.3028 0.3028 0.2743 0.2743 0.2754 0.2754 0.2477 0.2250
0.1541 0.1541 0.1790 0.1790 0.1005 0.1005 0.0466 0.1332 0.1100 0.1100
0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3197.04899766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.60325041
PAW double counting = 3582.17205360 -3553.61184469
entropy T*S EENTRO = -0.03407005
eigenvalues EBANDS = -863.28237912
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.71408408 eV
energy without entropy = 68.74815413 energy(sigma->0) = 68.72544076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.2099692E+04 (-0.1945074E+04)
number of electron 86.9999992 magnetization 37.5578728
augmentation part 2.6821679 magnetization 8.7893763
Broyden mixing:
rms(total) = 0.12438E+04 rms(broyden)= 0.12438E+04
rms(prec ) = 0.12438E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
0.9254 0.9254 0.9599 0.9599 0.8677 0.8677 0.6641 0.6993 0.6993 0.4190
0.4190 0.5647 0.5647 0.4934 0.4934 0.4145 0.4145 0.4464 0.3973 0.3973
0.2036 0.2036 0.3024 0.3024 0.2743 0.2743 0.2761 0.2761 0.2481 0.2251
0.1541 0.1541 0.0466 0.1005 0.1005 0.1789 0.1789 0.1332 0.1107 0.1107
0.0050 0.0018 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3197.79157602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.86738008
PAW double counting = 3687.99328338 -3661.35285109
entropy T*S EENTRO = -0.02985483
eigenvalues EBANDS = -2881.58006596
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2030.97761284 eV
energy without entropy = -2030.94775801 energy(sigma->0) = -2030.96766123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.4778854E+04 (-0.6254022E+04)
number of electron 87.0000004 magnetization 36.3192187
augmentation part 2.3697636 magnetization 10.6171527
Broyden mixing:
rms(total) = 0.18734E+04 rms(broyden)= 0.18734E+04
rms(prec ) = 0.18734E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3746
0.9254 0.9254 0.9572 0.9572 0.8742 0.8742 0.6643 0.6994 0.6994 0.4190
0.4190 0.5637 0.5637 0.4857 0.4857 0.4145 0.4145 0.4464 0.4015 0.4015
0.2234 0.2234 0.3043 0.3043 0.2739 0.2739 0.2532 0.2532 0.2523 0.2256
0.1541 0.1541 0.1005 0.1005 0.1783 0.1783 0.0466 0.1331 0.1083 0.1083
0.0330 0.0015 0.0018 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3197.76266100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.31488531
PAW double counting = 3710.90066173 -3689.26758567
entropy T*S EENTRO = -0.03381574
eigenvalues EBANDS = -7676.89901934
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6809.83146311 eV
energy without entropy = -6809.79764738 energy(sigma->0) = -6809.82019120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.4438811E+04 (-0.5420170E+03)
number of electron 87.0000050 magnetization 36.6107490
augmentation part 1.6701866 magnetization 7.9161098
Broyden mixing:
rms(total) = 0.15614E+04 rms(broyden)= 0.15614E+04
rms(prec ) = 0.15614E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3554
0.9094 0.9094 0.8591 0.8591 0.8276 0.7085 0.7085 0.4722 0.4722 0.3730
0.5179 0.5179 0.3263 0.3263 0.4248 0.4248 0.1890 0.4465 0.3743 0.3743
0.3442 0.2971 0.2971 0.1787 0.1787 0.2035 0.2035 0.2240 0.2240 0.1658
0.1658 0.0020 0.0020 0.0016 0.0461 0.0526 0.1810 0.1578 0.1578 0.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 239.48782979
-Hartree energ DENC = -3229.48271449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.65137822
PAW double counting = 3877.97876757 -3844.67758568
entropy T*S EENTRO = -0.02287875
eigenvalues EBANDS = -3273.38324706
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2371.02020859 eV
energy without entropy = -2370.99732984 energy(sigma->0) = -2371.01258234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------