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 2024.09.06 06:18:30
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 1.11 0.77 0.75 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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 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 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 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
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
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 = 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 = 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 = 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
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.477 0.822 0.639- 39 0.61 11 1.79 13 2.12
2 0.384 0.128 0.982-
3 0.395 0.590 0.830-
4 0.293 0.724 0.170-
5 0.750 0.062 0.858-
6 0.831 0.284 0.083-
7 0.898 0.265 0.858- 26 1.27
8 0.826 0.396 0.731-
9 0.301 0.299 0.082-
10 0.102 0.167 0.604-
11 0.496 0.646 0.624- 13 1.30 1 1.79
12 0.562 0.983 0.321-
13 0.561 0.680 0.545- 11 1.30 1 2.12
14 0.207 0.111 0.129- 43 0.86
15 0.710 0.516 0.200-
16 0.807 0.195 0.674-
17 0.646 0.356 0.142-
18 0.644 0.209 0.311-
19 0.504 0.738 0.843-
20 0.443 0.306 0.325-
21 0.435 0.511 0.711-
22 0.494 0.420 0.768-
23 0.799 0.136 0.058-
24 0.837 0.459 0.021-
25 0.705 0.314 0.840-
26 0.886 0.149 0.908- 7 1.27
27 0.039 0.303 0.885-
28 0.666 0.381 0.709-
29 0.844 0.296 0.538-
30 0.952 0.495 0.614-
31 0.985 0.157 0.367-
32 0.307 0.544 0.920-
33 0.707 0.762 0.792-
34 0.902 0.687 0.874-
35 0.868 0.124 0.599-
36 0.504 0.454 0.372-
37 0.586 0.613 0.682-
38 0.434 0.555 0.571-
39 0.467 0.820 0.698- 1 0.61
40 0.501 0.924 0.088-
41 0.728 0.153 0.411-
42 0.530 0.205 0.241-
43 0.175 0.180 0.111- 14 0.86
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476706300 0.821755240 0.638517910
0.384470700 0.128290070 0.982045750
0.394825080 0.589633410 0.829974680
0.292541780 0.724481670 0.169784640
0.750348010 0.061728670 0.857759620
0.831075080 0.283830220 0.083205850
0.898397660 0.264735250 0.857903730
0.826261530 0.395811460 0.731389280
0.300725600 0.299185770 0.081909550
0.101688490 0.167081260 0.604382130
0.496121830 0.645551190 0.624199280
0.562463520 0.983217770 0.320538390
0.560684440 0.679557330 0.544885390
0.206837960 0.110675280 0.129135500
0.709818820 0.516035460 0.199517040
0.807358510 0.195239960 0.674274390
0.646341050 0.356151510 0.141608180
0.643893500 0.208677440 0.310757590
0.503866350 0.738358000 0.842940890
0.442792310 0.306357420 0.325417380
0.434820070 0.511167770 0.710701920
0.494145260 0.419701530 0.768450020
0.798592750 0.136119380 0.057530840
0.837170640 0.459324730 0.021375160
0.705370750 0.313685680 0.839913630
0.885985680 0.149377050 0.908002930
0.038894380 0.302994940 0.884851600
0.666327720 0.381428650 0.709138600
0.844403840 0.295572010 0.537807270
0.951622730 0.494605990 0.613697720
0.984986570 0.156557990 0.367343730
0.307214160 0.544250630 0.919656100
0.707448340 0.762403600 0.792499810
0.901583590 0.686791760 0.874087250
0.868207330 0.123796040 0.598583920
0.503994780 0.453944980 0.372206850
0.586055100 0.612945980 0.682230720
0.433848440 0.555031910 0.571351260
0.467416020 0.819863800 0.697931820
0.500959910 0.924180630 0.088319560
0.728206060 0.153253920 0.411284220
0.530241080 0.205075640 0.240737390
0.174885180 0.180173150 0.110539980
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
37 37
38 38
39 39
40 40
41 41
42 42
43 43
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 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 10 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 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 92
number of dos NEDOS = 301 number of ions NIONS = 43
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 10 2 2 27
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.514E-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 = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 97.0000 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 = 0.27E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.88 235.41
Fermi-wavevector in a.u.,A,eV,Ry = 0.657105 1.241749 5.874824 0.431787
Thomas-Fermi vector in A = 1.728508
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 43
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.47670630 0.82175524 0.63851791
0.38447070 0.12829007 0.98204575
0.39482508 0.58963341 0.82997468
0.29254178 0.72448167 0.16978464
0.75034801 0.06172867 0.85775962
0.83107508 0.28383022 0.08320585
0.89839766 0.26473525 0.85790373
0.82626153 0.39581146 0.73138928
0.30072560 0.29918577 0.08190955
0.10168849 0.16708126 0.60438213
0.49612183 0.64555119 0.62419928
0.56246352 0.98321777 0.32053839
0.56068444 0.67955733 0.54488539
0.20683796 0.11067528 0.12913550
0.70981882 0.51603546 0.19951704
0.80735851 0.19523996 0.67427439
0.64634105 0.35615151 0.14160818
0.64389350 0.20867744 0.31075759
0.50386635 0.73835800 0.84294089
0.44279231 0.30635742 0.32541738
0.43482007 0.51116777 0.71070192
0.49414526 0.41970153 0.76845002
0.79859275 0.13611938 0.05753084
0.83717064 0.45932473 0.02137516
0.70537075 0.31368568 0.83991363
0.88598568 0.14937705 0.90800293
0.03889438 0.30299494 0.88485160
0.66632772 0.38142865 0.70913860
0.84440384 0.29557201 0.53780727
0.95162273 0.49460599 0.61369772
0.98498657 0.15655799 0.36734373
0.30721416 0.54425063 0.91965610
0.70744834 0.76240360 0.79249981
0.90158359 0.68679176 0.87408725
0.86820733 0.12379604 0.59858392
0.50399478 0.45394498 0.37220685
0.58605510 0.61294598 0.68223072
0.43384844 0.55503191 0.57135126
0.46741602 0.81986380 0.69793182
0.50095991 0.92418063 0.08831956
0.72820606 0.15325392 0.41128422
0.53024108 0.20507564 0.24073739
0.17488518 0.18017315 0.11053998
position of ions in cartesian coordinates (Angst):
7.15059450 8.21755240 6.38517910
5.76706050 1.28290070 9.82045750
5.92237620 5.89633410 8.29974680
4.38812670 7.24481670 1.69784640
11.25522015 0.61728670 8.57759620
12.46612620 2.83830220 0.83205850
13.47596490 2.64735250 8.57903730
12.39392295 3.95811460 7.31389280
4.51088400 2.99185770 0.81909550
1.52532735 1.67081260 6.04382130
7.44182745 6.45551190 6.24199280
8.43695280 9.83217770 3.20538390
8.41026660 6.79557330 5.44885390
3.10256940 1.10675280 1.29135500
10.64728230 5.16035460 1.99517040
12.11037765 1.95239960 6.74274390
9.69511575 3.56151510 1.41608180
9.65840250 2.08677440 3.10757590
7.55799525 7.38358000 8.42940890
6.64188465 3.06357420 3.25417380
6.52230105 5.11167770 7.10701920
7.41217890 4.19701530 7.68450020
11.97889125 1.36119380 0.57530840
12.55755960 4.59324730 0.21375160
10.58056125 3.13685680 8.39913630
13.28978520 1.49377050 9.08002930
0.58341570 3.02994940 8.84851600
9.99491580 3.81428650 7.09138600
12.66605760 2.95572010 5.37807270
14.27434095 4.94605990 6.13697720
14.77479855 1.56557990 3.67343730
4.60821240 5.44250630 9.19656100
10.61172510 7.62403600 7.92499810
13.52375385 6.86791760 8.74087250
13.02310995 1.23796040 5.98583920
7.55992170 4.53944980 3.72206850
8.79082650 6.12945980 6.82230720
6.50772660 5.55031910 5.71351260
7.01124030 8.19863800 6.97931820
7.51439865 9.24180630 0.88319560
10.92309090 1.53253920 4.11284220
7.95361620 2.05075640 2.40737390
2.62327770 1.80173150 1.10539980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 569938. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4651. kBytes
fftplans : 28192. kBytes
grid : 100736. kBytes
one-center: 264. kBytes
wavefun : 406095. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 97.0000000 magnetization 43.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2418
Maximum index for augmentation-charges 2160 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.5203255E+03 (-0.2726598E+04)
number of electron 97.0000000 magnetization 43.0000000
augmentation part 97.0000000 magnetization 43.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2572.51703755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.99559534
PAW double counting = 2410.85780175 -2387.44800667
entropy T*S EENTRO = -0.01457153
eigenvalues EBANDS = -392.77815725
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.32547466 eV
energy without entropy = 520.34004619 energy(sigma->0) = 520.33033183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) :-0.4736990E+03 (-0.4429627E+03)
number of electron 97.0000000 magnetization 43.0000000
augmentation part 97.0000000 magnetization 43.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2572.51703755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.99559534
PAW double counting = 2410.85780175 -2387.44800667
entropy T*S EENTRO = -0.00304388
eigenvalues EBANDS = -866.48871589
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.62644367 eV
energy without entropy = 46.62948755 energy(sigma->0) = 46.62745829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.1080914E+03 (-0.1016125E+03)
number of electron 97.0000000 magnetization 43.0000000
augmentation part 97.0000000 magnetization 43.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2572.51703755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.99559534
PAW double counting = 2410.85780175 -2387.44800667
entropy T*S EENTRO = -0.12882200
eigenvalues EBANDS = -974.45433674
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.46495531 eV
energy without entropy = -61.33613331 energy(sigma->0) = -61.42201464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5158133E+01 (-0.5030982E+01)
number of electron 97.0000000 magnetization 43.0000000
augmentation part 97.0000000 magnetization 43.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2572.51703755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.99559534
PAW double counting = 2410.85780175 -2387.44800667
entropy T*S EENTRO = -0.13796924
eigenvalues EBANDS = -979.60332245
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.62308826 eV
energy without entropy = -66.48511901 energy(sigma->0) = -66.57709851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) :-0.1460147E+00 (-0.1456861E+00)
number of electron 97.0000011 magnetization 38.6266708
augmentation part 1.9620788 magnetization 14.7021205
Broyden mixing:
rms(total) = 0.51131E+01 rms(broyden)= 0.51117E+01
rms(prec ) = 0.55677E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2572.51703755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.99559534
PAW double counting = 2410.85780175 -2387.44800667
entropy T*S EENTRO = -0.13764938
eigenvalues EBANDS = -979.74965699
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.76910294 eV
energy without entropy = -66.63145356 energy(sigma->0) = -66.72321981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4260
total energy-change (2. order) : 0.7560063E+01 (-0.2162099E+02)
number of electron 97.0000009 magnetization 37.0743310
augmentation part 0.4733561 magnetization 14.9223662
Broyden mixing:
rms(total) = 0.54040E+01 rms(broyden)= 0.54013E+01
rms(prec ) = 0.71156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5305
0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2726.54446326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.60274137
PAW double counting = 4171.50136499 -4149.48251345
entropy T*S EENTRO = -0.04082780
eigenvalues EBANDS = -861.47519232
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.20903990 eV
energy without entropy = -59.16821210 energy(sigma->0) = -59.19543063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4388
total energy-change (2. order) : 0.2706341E+02 (-0.1349046E+02)
number of electron 97.0000022 magnetization 34.5446186
augmentation part 1.4199315 magnetization 12.0329974
Broyden mixing:
rms(total) = 0.30204E+01 rms(broyden)= 0.30172E+01
rms(prec ) = 0.37523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
0.6914 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2667.10436426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.41259019
PAW double counting = 4683.20334867 -4660.82172095
entropy T*S EENTRO = -0.00487774
eigenvalues EBANDS = -888.06045978
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.14563330 eV
energy without entropy = -32.14075555 energy(sigma->0) = -32.14400738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1124888E+02 (-0.4792406E+01)
number of electron 97.0000019 magnetization 32.8243038
augmentation part 1.4977532 magnetization 9.1353133
Broyden mixing:
rms(total) = 0.23896E+01 rms(broyden)= 0.23885E+01
rms(prec ) = 0.28645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5120
0.7919 0.3885 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2681.80909903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.00379798
PAW double counting = 5687.11073663 -5664.60982262
entropy T*S EENTRO = 0.05768994
eigenvalues EBANDS = -863.87990334
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.89674987 eV
energy without entropy = -20.95443981 energy(sigma->0) = -20.91597985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1216625E+02 (-0.6315950E+01)
number of electron 96.9999985 magnetization 31.0589075
augmentation part 0.7812379 magnetization 11.9238391
Broyden mixing:
rms(total) = 0.31376E+01 rms(broyden)= 0.31347E+01
rms(prec ) = 0.43290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
1.1466 0.7032 0.2607 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2697.29291217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.10056783
PAW double counting = 6379.09838312 -6356.84563727
entropy T*S EENTRO = 0.01712314
eigenvalues EBANDS = -855.37037268
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.06299746 eV
energy without entropy = -33.08012060 energy(sigma->0) = -33.06870517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.8803203E+00 (-0.5814955E+01)
number of electron 97.0000004 magnetization 29.9149791
augmentation part 1.3437332 magnetization 5.8579235
Broyden mixing:
rms(total) = 0.18441E+01 rms(broyden)= 0.18393E+01
rms(prec ) = 0.24933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
1.3335 0.7753 0.3273 0.3273 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2699.25615444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.78933624
PAW double counting = 6843.96239913 -6821.69184048
entropy T*S EENTRO = -0.06437424
eigenvalues EBANDS = -852.91253458
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.94331779 eV
energy without entropy = -33.87894356 energy(sigma->0) = -33.92185971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.5801482E+01 (-0.8524715E+00)
number of electron 97.0000031 magnetization 29.3248453
augmentation part 1.3737024 magnetization 5.7643929
Broyden mixing:
rms(total) = 0.13853E+01 rms(broyden)= 0.13826E+01
rms(prec ) = 0.18679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
1.3200 0.7668 0.4623 0.3437 0.2064 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2705.64775784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.67900767
PAW double counting = 6864.14797590 -6841.88207952
entropy T*S EENTRO = 0.00926287
eigenvalues EBANDS = -846.28105905
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.74479939 eV
energy without entropy = -39.75406226 energy(sigma->0) = -39.74788701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.3319846E+01 (-0.9355226E+00)
number of electron 97.0000019 magnetization 29.2250785
augmentation part 1.2774930 magnetization 4.5590176
Broyden mixing:
rms(total) = 0.15231E+01 rms(broyden)= 0.15214E+01
rms(prec ) = 0.17768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4816
1.2839 0.7819 0.4541 0.3724 0.2052 0.2052 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2706.88680687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.89957729
PAW double counting = 6763.16749375 -6740.85561777
entropy T*S EENTRO = 0.02935599
eigenvalues EBANDS = -845.64849860
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.06464563 eV
energy without entropy = -43.09400162 energy(sigma->0) = -43.07443096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.1209795E+01 (-0.8829121E-01)
number of electron 97.0000021 magnetization 28.7749330
augmentation part 1.2776006 magnetization 4.8387586
Broyden mixing:
rms(total) = 0.12047E+01 rms(broyden)= 0.12046E+01
rms(prec ) = 0.14493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
1.2218 0.8133 0.5059 0.3053 0.3053 0.3384 0.1864 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2706.45535807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95052660
PAW double counting = 6721.19304049 -6698.87527107
entropy T*S EENTRO = -0.02677772
eigenvalues EBANDS = -846.29045192
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.27444112 eV
energy without entropy = -44.24766340 energy(sigma->0) = -44.26551521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.1796943E+01 (-0.1494878E+00)
number of electron 97.0000026 magnetization 28.5726218
augmentation part 1.2943553 magnetization 5.5403232
Broyden mixing:
rms(total) = 0.10813E+01 rms(broyden)= 0.10807E+01
rms(prec ) = 0.12298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4696
1.3221 0.7031 0.4273 0.4273 0.4899 0.3041 0.1967 0.1967 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2706.63524808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.62781685
PAW double counting = 6670.20922559 -6647.86566639
entropy T*S EENTRO = -0.06062768
eigenvalues EBANDS = -846.57673455
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.07138369 eV
energy without entropy = -46.01075601 energy(sigma->0) = -46.05117446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.7156853E+00 (-0.3698618E-01)
number of electron 97.0000027 magnetization 28.5227902
augmentation part 1.2852333 magnetization 5.6664744
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.12095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
1.3245 0.7051 0.4307 0.4307 0.4853 0.3118 0.1966 0.1966 0.1304 0.0838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.58264104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.21874187
PAW double counting = 6673.95039324 -6651.62901310
entropy T*S EENTRO = -0.01037324
eigenvalues EBANDS = -845.96402731
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.78706901 eV
energy without entropy = -46.77669577 energy(sigma->0) = -46.78361127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.9935735E-01 (-0.4593017E-02)
number of electron 97.0000027 magnetization 28.2733344
augmentation part 1.2849459 magnetization 5.5245888
Broyden mixing:
rms(total) = 0.10173E+01 rms(broyden)= 0.10173E+01
rms(prec ) = 0.11753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
1.3130 0.6254 0.6254 0.6841 0.5403 0.3264 0.3264 0.2680 0.2680 0.1775
0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.46209350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.17928929
PAW double counting = 6670.90926011 -6648.58476916
entropy T*S EENTRO = -0.02004273
eigenvalues EBANDS = -846.13792093
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.88642636 eV
energy without entropy = -46.86638363 energy(sigma->0) = -46.87974545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4132
total energy-change (2. order) :-0.3237585E+00 (-0.2523840E-01)
number of electron 97.0000028 magnetization 27.8623442
augmentation part 1.2708416 magnetization 5.8039237
Broyden mixing:
rms(total) = 0.94128E+00 rms(broyden)= 0.94118E+00
rms(prec ) = 0.10758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5245
1.3161 0.8906 0.8906 0.7080 0.4304 0.4304 0.4541 0.3428 0.2392 0.2392
0.1762 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.66071920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.06982578
PAW double counting = 6647.47918571 -6625.14311035
entropy T*S EENTRO = -0.03658077
eigenvalues EBANDS = -846.14863657
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.21018483 eV
energy without entropy = -47.17360406 energy(sigma->0) = -47.19799124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4564
total energy-change (2. order) :-0.3452727E+00 (-0.2849970E-01)
number of electron 97.0000026 magnetization 27.6966820
augmentation part 1.2399119 magnetization 6.0198433
Broyden mixing:
rms(total) = 0.86221E+00 rms(broyden)= 0.86186E+00
rms(prec ) = 0.96304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
1.3207 0.8987 0.8987 0.7011 0.4296 0.4296 0.4589 0.3378 0.2362 0.2362
0.1761 0.1761 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.76262335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.97470381
PAW double counting = 6613.60372758 -6591.25923416
entropy T*S EENTRO = -0.04585257
eigenvalues EBANDS = -846.29602939
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.55545750 eV
energy without entropy = -47.50960494 energy(sigma->0) = -47.54017332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.3343276E+00 (-0.1137280E-01)
number of electron 97.0000024 magnetization 27.6973944
augmentation part 1.2119762 magnetization 6.3274962
Broyden mixing:
rms(total) = 0.86839E+00 rms(broyden)= 0.86806E+00
rms(prec ) = 0.96104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
1.3459 1.0074 1.0074 0.7040 0.5587 0.5587 0.3383 0.4261 0.3090 0.3090
0.2625 0.2625 0.1768 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.66473062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.86781038
PAW double counting = 6606.91172940 -6584.55834660
entropy T*S EENTRO = -0.04894620
eigenvalues EBANDS = -846.62715205
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.88978513 eV
energy without entropy = -47.84083893 energy(sigma->0) = -47.87346973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.2833253E-01 (-0.8652480E-03)
number of electron 97.0000024 magnetization 27.0134539
augmentation part 1.2116746 magnetization 5.6419220
Broyden mixing:
rms(total) = 0.87071E+00 rms(broyden)= 0.87070E+00
rms(prec ) = 0.96316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5101
1.5625 1.0587 1.0587 0.5508 0.5508 0.4645 0.4645 0.2399 0.2865 0.2865
0.2803 0.2803 0.1765 0.1765 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.65910118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.88445137
PAW double counting = 6606.87624996 -6584.52283810
entropy T*S EENTRO = -0.04856372
eigenvalues EBANDS = -846.62150150
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.86145260 eV
energy without entropy = -47.81288888 energy(sigma->0) = -47.84526469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.1540263E+01 (-0.5876691E-01)
number of electron 97.0000019 magnetization 26.8103693
augmentation part 1.1419395 magnetization 6.7339819
Broyden mixing:
rms(total) = 0.93106E+00 rms(broyden)= 0.93057E+00
rms(prec ) = 0.10136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5158
1.6858 0.9771 0.9771 0.5913 0.5913 0.5703 0.2892 0.2827 0.2827 0.4217
0.3579 0.3579 0.2573 0.2573 0.1767 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.75491816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.15367572
PAW double counting = 6739.38084815 -6717.01419269
entropy T*S EENTRO = -0.05352943
eigenvalues EBANDS = -847.34344992
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.40171576 eV
energy without entropy = -49.34818633 energy(sigma->0) = -49.38387261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.7890019E+00 (-0.4755091E-01)
number of electron 97.0000012 magnetization 26.8388938
augmentation part 1.1338341 magnetization 7.0018883
Broyden mixing:
rms(total) = 0.10463E+01 rms(broyden)= 0.10440E+01
rms(prec ) = 0.11486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5123
1.7527 0.9161 0.9161 0.6221 0.6221 0.5587 0.3757 0.3757 0.4279 0.3706
0.3706 0.2568 0.2568 0.1767 0.1767 0.2674 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.45009918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.39849869
PAW double counting = 6880.46156546 -6858.10419979
entropy T*S EENTRO = -0.05215434
eigenvalues EBANDS = -847.67417911
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.19071770 eV
energy without entropy = -50.13856336 energy(sigma->0) = -50.17333292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4396
total energy-change (2. order) :-0.3102561E+00 (-0.1358043E-01)
number of electron 97.0000016 magnetization 26.7303724
augmentation part 1.1532818 magnetization 6.7572193
Broyden mixing:
rms(total) = 0.10183E+01 rms(broyden)= 0.10182E+01
rms(prec ) = 0.11087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
1.7372 0.9286 0.9286 0.6383 0.6383 0.5886 0.3221 0.3221 0.3731 0.3731
0.4056 0.3680 0.3680 0.2574 0.2574 0.1767 0.1767 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.64726796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.07880501
PAW double counting = 6895.59921245 -6873.24901345
entropy T*S EENTRO = -0.04696499
eigenvalues EBANDS = -847.46559537
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.50097375 eV
energy without entropy = -50.45400876 energy(sigma->0) = -50.48531875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4172
total energy-change (2. order) :-0.1938448E+00 (-0.8409965E-02)
number of electron 97.0000018 magnetization 26.2802319
augmentation part 1.1798982 magnetization 6.2103958
Broyden mixing:
rms(total) = 0.88221E+00 rms(broyden)= 0.88209E+00
rms(prec ) = 0.95498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
1.6283 0.9776 0.9776 0.6766 0.6766 0.4577 0.4577 0.3804 0.3804 0.3088
0.6050 0.4664 0.3692 0.3453 0.3453 0.2566 0.2566 0.1767 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2707.37461887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.09770057
PAW double counting = 6875.12176366 -6852.75905965
entropy T*S EENTRO = -0.04464225
eigenvalues EBANDS = -847.96581263
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.69481859 eV
energy without entropy = -50.65017634 energy(sigma->0) = -50.67993784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.1955552E+01 (-0.5669078E-01)
number of electron 97.0000018 magnetization 25.8489078
augmentation part 1.1821454 magnetization 5.7781707
Broyden mixing:
rms(total) = 0.73994E+00 rms(broyden)= 0.73969E+00
rms(prec ) = 0.78169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5448
1.4571 1.1386 1.1386 0.7426 0.7426 0.5149 0.5149 0.4190 0.4190 0.3163
0.5710 0.5710 0.3877 0.3877 0.3541 0.3541 0.2564 0.2564 0.1767 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2706.39444441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.75733194
PAW double counting = 6753.85953880 -6731.48758321
entropy T*S EENTRO = -0.01694316
eigenvalues EBANDS = -849.59812072
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.65037020 eV
energy without entropy = -52.63342704 energy(sigma->0) = -52.64472248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1641737E+01 (-0.2993594E-01)
number of electron 97.0000018 magnetization 23.9332698
augmentation part 1.1915351 magnetization 3.9074969
Broyden mixing:
rms(total) = 0.69559E+00 rms(broyden)= 0.69549E+00
rms(prec ) = 0.75084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
1.6287 1.2262 1.2262 0.7163 0.7163 0.6684 0.6437 0.6437 0.5288 0.5288
0.4126 0.4126 0.3170 0.4291 0.3723 0.3548 0.3548 0.2565 0.2565 0.1767
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2705.12277663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.55516871
PAW double counting = 6675.76086959 -6653.36375314
entropy T*S EENTRO = 0.00397905
eigenvalues EBANDS = -851.35544514
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.29210698 eV
energy without entropy = -54.29608603 energy(sigma->0) = -54.29343333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.4994682E+01 (-0.1719557E+00)
number of electron 97.0000009 magnetization 23.5748987
augmentation part 1.1768826 magnetization 3.7579796
Broyden mixing:
rms(total) = 0.59534E+00 rms(broyden)= 0.59400E+00
rms(prec ) = 0.63360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.6447 1.3393 1.3393 0.7833 0.7833 0.6609 0.6609 0.5310 0.5310 0.4114
0.4114 0.3172 0.5415 0.5415 0.3898 0.3559 0.3559 0.2565 0.2565 0.1767
0.1767 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2702.33254293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.22341799
PAW double counting = 6563.92163140 -6541.48199832
entropy T*S EENTRO = 0.00726110
eigenvalues EBANDS = -855.85440891
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.28678909 eV
energy without entropy = -59.29405019 energy(sigma->0) = -59.28920946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4356
total energy-change (2. order) :-0.1079001E+01 (-0.3512270E-01)
number of electron 97.0000008 magnetization 23.3633762
augmentation part 1.1633660 magnetization 3.6186763
Broyden mixing:
rms(total) = 0.53035E+00 rms(broyden)= 0.52996E+00
rms(prec ) = 0.56305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
1.6395 1.3951 1.3951 0.7767 0.7767 0.6708 0.6708 0.5313 0.5313 0.4109
0.4109 0.3172 0.6013 0.4470 0.3879 0.3499 0.3499 0.1767 0.1767 0.2565
0.2565 0.3238 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2702.08317158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.37985947
PAW double counting = 6556.26107772 -6533.80897447
entropy T*S EENTRO = 0.01933094
eigenvalues EBANDS = -856.36376312
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.36579048 eV
energy without entropy = -60.38512142 energy(sigma->0) = -60.37223412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.9827459E+00 (-0.9781975E-02)
number of electron 97.0000007 magnetization 23.2685072
augmentation part 1.1574937 magnetization 3.7359045
Broyden mixing:
rms(total) = 0.52116E+00 rms(broyden)= 0.52099E+00
rms(prec ) = 0.55760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
1.5301 1.5301 1.6603 0.8142 0.8142 0.6992 0.6992 0.3172 0.4103 0.4103
0.5165 0.5165 0.5902 0.5902 0.5604 0.5146 0.1767 0.1767 0.2565 0.2565
0.3579 0.3579 0.3808 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2701.44932747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.59135896
PAW double counting = 6555.85353445 -6533.39441602
entropy T*S EENTRO = 0.02229446
eigenvalues EBANDS = -857.20183130
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.34853635 eV
energy without entropy = -61.37083081 energy(sigma->0) = -61.35596784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.4642880E+00 (-0.5027019E-02)
number of electron 97.0000007 magnetization 22.5842891
augmentation part 1.1538576 magnetization 3.0665386
Broyden mixing:
rms(total) = 0.51528E+00 rms(broyden)= 0.51524E+00
rms(prec ) = 0.54850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.6583 1.6583 1.7222 0.8891 0.8891 0.7712 0.7712 0.3172 0.4103 0.4103
0.5206 0.5206 0.6315 0.6315 0.5633 0.5130 0.1767 0.1767 0.2565 0.2565
0.3694 0.3694 0.3752 0.3535 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2701.18105734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.18025188
PAW double counting = 6560.90056119 -6538.43855497
entropy T*S EENTRO = 0.03032671
eigenvalues EBANDS = -857.53420237
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.81282435 eV
energy without entropy = -61.84315105 energy(sigma->0) = -61.82293325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.2276502E+01 (-0.5255970E-01)
number of electron 97.0000005 magnetization 22.2572900
augmentation part 1.1474307 magnetization 3.2357863
Broyden mixing:
rms(total) = 0.49318E+00 rms(broyden)= 0.49281E+00
rms(prec ) = 0.52631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
1.7573 1.7573 1.7949 0.9566 0.9566 0.8822 0.8822 0.3172 0.4104 0.4104
0.5200 0.5200 0.7185 0.6555 0.6555 0.4968 0.4968 0.1767 0.1767 0.2565
0.2565 0.3606 0.3606 0.3783 0.3783 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2699.40832140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.45169382
PAW double counting = 6552.00150604 -6529.52484156
entropy T*S EENTRO = 0.02978101
eigenvalues EBANDS = -859.86899458
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.08932610 eV
energy without entropy = -64.11910711 energy(sigma->0) = -64.09925310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.6854806E+00 (-0.1788416E-01)
number of electron 97.0000004 magnetization 22.1282484
augmentation part 1.1443404 magnetization 3.6252508
Broyden mixing:
rms(total) = 0.48381E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.51920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
1.7577 1.7577 1.7927 0.9556 0.9556 0.8815 0.8815 0.3172 0.4104 0.4104
0.5200 0.5200 0.7210 0.6550 0.6550 0.4983 0.4983 0.1767 0.1767 0.2565
0.2565 0.3607 0.3607 0.3786 0.3786 0.3119 0.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2698.28946724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.87211920
PAW double counting = 6568.63568906 -6546.15817577
entropy T*S EENTRO = 0.01429726
eigenvalues EBANDS = -861.07911973
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.77480666 eV
energy without entropy = -64.78910392 energy(sigma->0) = -64.77957242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.3317743E-01 (-0.5897988E-02)
number of electron 97.0000004 magnetization 22.1839100
augmentation part 1.1487114 magnetization 3.8736514
Broyden mixing:
rms(total) = 0.49153E+00 rms(broyden)= 0.49148E+00
rms(prec ) = 0.52520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
1.7737 1.7737 1.7666 0.9572 0.9572 0.8997 0.8997 0.5295 0.3172 0.4104
0.4104 0.5205 0.5205 0.7275 0.6621 0.6621 0.5023 0.5023 0.1767 0.1767
0.2565 0.2565 0.3611 0.3611 0.3767 0.3767 0.3322 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2697.63449418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.86233517
PAW double counting = 6589.75832782 -6567.27596184
entropy T*S EENTRO = 0.01252908
eigenvalues EBANDS = -861.69421586
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.74162924 eV
energy without entropy = -64.75415832 energy(sigma->0) = -64.74580560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) :-0.8504048E-01 (-0.1443689E-02)
number of electron 97.0000004 magnetization 22.2042807
augmentation part 1.1467181 magnetization 3.8239790
Broyden mixing:
rms(total) = 0.48446E+00 rms(broyden)= 0.48446E+00
rms(prec ) = 0.52086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.7493 1.7493 1.7886 0.9347 0.9347 0.8665 0.8665 0.6809 0.6809 0.3172
0.4104 0.4104 0.5206 0.5206 0.7249 0.6607 0.6607 0.5178 0.5178 0.1767
0.1767 0.2565 0.2565 0.3650 0.3650 0.3954 0.3701 0.3701 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2697.77111838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.80666390
PAW double counting = 6573.06376337 -6550.58309887
entropy T*S EENTRO = 0.01293250
eigenvalues EBANDS = -861.58566281
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.82666972 eV
energy without entropy = -64.83960222 energy(sigma->0) = -64.83098056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.1316009E-01 (-0.2027840E-03)
number of electron 97.0000004 magnetization 22.4764235
augmentation part 1.1464094 magnetization 4.0603898
Broyden mixing:
rms(total) = 0.48112E+00 rms(broyden)= 0.48112E+00
rms(prec ) = 0.51753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.7428 1.9186 1.9186 1.9908 1.0371 1.0371 0.9559 0.9559 0.3172 0.4104
0.4104 0.7024 0.7024 0.5211 0.5211 0.6355 0.6355 0.6406 0.5377 0.5377
0.1767 0.1767 0.2565 0.2565 0.4426 0.3627 0.3627 0.3763 0.3763 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2697.79750511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.79976646
PAW double counting = 6567.69984135 -6545.21915540
entropy T*S EENTRO = 0.01375529
eigenvalues EBANDS = -861.56638298
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.83982982 eV
energy without entropy = -64.85358510 energy(sigma->0) = -64.84441491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.8526403E+00 (-0.1793375E+00)
number of electron 97.0000004 magnetization 22.7965367
augmentation part 1.1498486 magnetization 3.4899274
Broyden mixing:
rms(total) = 0.41396E+00 rms(broyden)= 0.41365E+00
rms(prec ) = 0.44475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.4222 2.2202 2.2202 2.0319 1.1777 1.1777 0.9341 0.9341 0.8251 0.8251
0.3172 0.4104 0.4104 0.5211 0.5211 0.6812 0.6812 0.5740 0.5740 0.5040
0.5040 0.1767 0.1767 0.2565 0.2565 0.4711 0.3626 0.3626 0.3781 0.3781
0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2698.08398093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.30328889
PAW double counting = 6522.17376474 -6499.67392266
entropy T*S EENTRO = 0.03409524
eigenvalues EBANDS = -861.67556596
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.69247009 eV
energy without entropy = -65.72656534 energy(sigma->0) = -65.70383518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.2140857E+01 (-0.1440915E+00)
number of electron 97.0000004 magnetization 22.9280263
augmentation part 1.1481364 magnetization 3.1409542
Broyden mixing:
rms(total) = 0.35859E+00 rms(broyden)= 0.35795E+00
rms(prec ) = 0.39441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.5358 2.2346 2.2346 2.0029 1.1825 1.1825 0.9342 0.9342 0.8313 0.8313
0.3172 0.4104 0.4104 0.5211 0.5211 0.6680 0.6680 0.5696 0.5696 0.5096
0.5096 0.1767 0.1767 0.2565 0.2565 0.4450 0.3628 0.3628 0.3801 0.3801
0.3297 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2697.01236424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.69549724
PAW double counting = 6459.83478400 -6437.34231446
entropy T*S EENTRO = 0.04836659
eigenvalues EBANDS = -863.28714728
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.83332757 eV
energy without entropy = -67.88169417 energy(sigma->0) = -67.84944977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.3146471E+00 (-0.2120650E-01)
number of electron 97.0000004 magnetization 22.8392543
augmentation part 1.1461856 magnetization 2.9265296
Broyden mixing:
rms(total) = 0.36132E+00 rms(broyden)= 0.36121E+00
rms(prec ) = 0.40122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.4443 2.2500 2.2500 2.0206 1.1816 1.1816 0.9341 0.9341 0.8333 0.8333
0.4104 0.4104 0.5211 0.5211 0.3172 0.6705 0.6705 0.5660 0.5660 0.5079
0.5079 0.1767 0.1767 0.2565 0.2565 0.4291 0.4291 0.3621 0.3621 0.3736
0.3736 0.3324 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.94034479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.49817287
PAW double counting = 6412.13569885 -6389.63615719
entropy T*S EENTRO = 0.05320124
eigenvalues EBANDS = -863.48839616
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.14797462 eV
energy without entropy = -68.20117586 energy(sigma->0) = -68.16570837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.4492908E-01 (-0.2080777E-02)
number of electron 97.0000004 magnetization 22.6815493
augmentation part 1.1466059 magnetization 2.8076640
Broyden mixing:
rms(total) = 0.35720E+00 rms(broyden)= 0.35720E+00
rms(prec ) = 0.39597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.3912 2.2535 2.2535 2.0244 1.1809 1.1809 0.9339 0.9339 0.8335 0.8335
0.4104 0.4104 0.5211 0.5211 0.3172 0.4416 0.6659 0.6659 0.5659 0.5659
0.5106 0.5106 0.1767 0.1767 0.2565 0.2565 0.3995 0.3995 0.3616 0.3616
0.3756 0.3390 0.3390 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.67439598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.41654341
PAW double counting = 6429.86960063 -6407.37210596
entropy T*S EENTRO = 0.05268751
eigenvalues EBANDS = -863.71508389
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.19290371 eV
energy without entropy = -68.24559122 energy(sigma->0) = -68.21046621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.1133293E+00 (-0.3520228E-02)
number of electron 97.0000004 magnetization 21.7082911
augmentation part 1.1465899 magnetization 1.9031797
Broyden mixing:
rms(total) = 0.35316E+00 rms(broyden)= 0.35316E+00
rms(prec ) = 0.39005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
2.2549 2.2549 1.7235 1.7235 1.9456 1.2065 1.2065 0.9326 0.9326 0.8566
0.8566 0.3172 0.4104 0.4104 0.5211 0.5211 0.6722 0.6722 0.7355 0.7355
0.5615 0.5615 0.5109 0.5109 0.4836 0.4836 0.1767 0.1767 0.2565 0.2565
0.3626 0.3626 0.3771 0.3771 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.41023357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.26585625
PAW double counting = 6452.60088655 -6430.10409266
entropy T*S EENTRO = 0.04773065
eigenvalues EBANDS = -863.93623084
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.30623304 eV
energy without entropy = -68.35396369 energy(sigma->0) = -68.32214326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4076
total energy-change (2. order) :-0.1169487E+01 (-0.6628766E-01)
number of electron 97.0000003 magnetization 21.6978158
augmentation part 1.1370257 magnetization 2.8582121
Broyden mixing:
rms(total) = 0.39119E+00 rms(broyden)= 0.39085E+00
rms(prec ) = 0.44620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7495
2.2581 2.2581 1.8012 1.8012 1.9535 1.2037 1.2037 0.9319 0.9319 0.8547
0.8547 0.3172 0.4104 0.4104 0.6748 0.6748 0.5211 0.5211 0.7257 0.7257
0.5611 0.5611 0.5171 0.5171 0.4781 0.4781 0.1767 0.1767 0.2565 0.2565
0.3626 0.3626 0.3770 0.3770 0.3313 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.62767911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.21784174
PAW double counting = 6483.43350622 -6460.90767533
entropy T*S EENTRO = -0.02113573
eigenvalues EBANDS = -865.80042871
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.47572035 eV
energy without entropy = -69.45458462 energy(sigma->0) = -69.46867511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4372
total energy-change (2. order) :-0.1109368E-01 (-0.5533175E-02)
number of electron 97.0000003 magnetization 21.6389323
augmentation part 1.1360248 magnetization 2.8601093
Broyden mixing:
rms(total) = 0.39268E+00 rms(broyden)= 0.39265E+00
rms(prec ) = 0.44909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.1833 2.1833 2.0140 1.5295 1.5295 1.1797 1.1797 0.9333 0.9333 0.6869
0.8310 0.8310 0.7657 0.7657 0.3172 0.4104 0.4104 0.5211 0.5211 0.7206
0.7206 0.5708 0.5708 0.5515 0.5515 0.4711 0.4711 0.1767 0.1767 0.2565
0.2565 0.3626 0.3626 0.3770 0.3770 0.3312 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.69484698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.22582914
PAW double counting = 6484.54326602 -6462.01847379
entropy T*S EENTRO = -0.02286309
eigenvalues EBANDS = -865.74957591
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.48681403 eV
energy without entropy = -69.46395095 energy(sigma->0) = -69.47919300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.2090202E+00 (-0.5573343E-02)
number of electron 97.0000003 magnetization 21.9627289
augmentation part 1.1379872 magnetization 3.0965611
Broyden mixing:
rms(total) = 0.38440E+00 rms(broyden)= 0.38440E+00
rms(prec ) = 0.43791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
2.6437 2.1304 2.1304 2.0265 1.2932 1.2932 1.1401 1.1401 0.9366 0.9366
0.8848 0.8848 0.8732 0.8732 0.3172 0.4104 0.4104 0.5211 0.5211 0.7211
0.7211 0.5728 0.5728 0.5407 0.5407 0.1767 0.1767 0.2565 0.2565 0.4521
0.4521 0.4442 0.4442 0.3626 0.3626 0.3773 0.3773 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.44355545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.05218666
PAW double counting = 6477.71215473 -6455.18602481
entropy T*S EENTRO = -0.01662413
eigenvalues EBANDS = -866.04382183
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.69583426 eV
energy without entropy = -69.67921013 energy(sigma->0) = -69.69029289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.5221594E-01 (-0.8481394E-01)
number of electron 97.0000004 magnetization 21.8781348
augmentation part 1.1431457 magnetization 2.1970304
Broyden mixing:
rms(total) = 0.33873E+00 rms(broyden)= 0.33845E+00
rms(prec ) = 0.37318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7964
3.1446 1.9856 1.9856 2.0423 1.4058 1.4058 1.1430 1.1430 0.9433 0.9433
1.0467 1.0467 0.9479 0.9479 0.3172 0.4104 0.4104 0.5211 0.5211 0.6965
0.6965 0.6200 0.5571 0.5571 0.4868 0.4868 0.4860 0.4860 0.4983 0.4983
0.1767 0.1767 0.2565 0.2565 0.3626 0.3626 0.3773 0.3773 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.08798246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.09026188
PAW double counting = 6433.14351331 -6410.61430495
entropy T*S EENTRO = 0.03909940
eigenvalues EBANDS = -865.54848796
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.74805021 eV
energy without entropy = -69.78714961 energy(sigma->0) = -69.76108334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4148
total energy-change (2. order) :-0.5425767E+00 (-0.1361888E+00)
number of electron 97.0000004 magnetization 21.9031887
augmentation part 1.1373282 magnetization 2.2664746
Broyden mixing:
rms(total) = 0.36499E+00 rms(broyden)= 0.36485E+00
rms(prec ) = 0.41108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
3.1957 1.9832 1.9832 2.0733 1.4267 1.4267 1.1375 1.1375 0.9436 0.9436
1.0287 1.0287 0.9644 0.9644 0.3172 0.4104 0.4104 0.5211 0.5211 0.6888
0.6888 0.5632 0.5632 0.4825 0.4825 0.5725 0.4869 0.4869 0.5117 0.5117
0.1767 0.1767 0.2565 0.2565 0.3626 0.3626 0.3773 0.3773 0.3313 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.91851035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.66452959
PAW double counting = 6394.23856524 -6371.70121809
entropy T*S EENTRO = 0.02307787
eigenvalues EBANDS = -865.82692178
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.29062693 eV
energy without entropy = -70.31370481 energy(sigma->0) = -70.29831956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.5603690E-01 (-0.1410532E-01)
number of electron 97.0000004 magnetization 21.9032609
augmentation part 1.1375991 magnetization 2.2549265
Broyden mixing:
rms(total) = 0.36467E+00 rms(broyden)= 0.36465E+00
rms(prec ) = 0.41208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
3.1999 1.9728 1.9728 2.0560 1.4156 1.4156 1.1460 1.1460 0.9435 0.9435
1.0648 1.0648 0.9498 0.9498 0.4104 0.4104 0.3172 0.5211 0.5211 0.6862
0.6862 0.5621 0.5621 0.4894 0.4894 0.5496 0.5215 0.5215 0.4887 0.4887
0.1767 0.1767 0.2565 0.2565 0.3626 0.3626 0.3773 0.3773 0.3313 0.1523
0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.95953331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.69574804
PAW double counting = 6394.48567433 -6371.94800015
entropy T*S EENTRO = 0.02266809
eigenvalues EBANDS = -865.76099759
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.23459003 eV
energy without entropy = -70.25725812 energy(sigma->0) = -70.24214606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.6888919E-02 (-0.5089355E-03)
number of electron 97.0000004 magnetization 21.9024556
augmentation part 1.1376764 magnetization 2.2533427
Broyden mixing:
rms(total) = 0.36450E+00 rms(broyden)= 0.36450E+00
rms(prec ) = 0.41198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
3.2042 2.0604 1.9740 1.9740 1.4179 1.4179 1.1453 1.1453 1.0629 1.0629
0.9435 0.9435 0.9500 0.9500 0.3172 0.4104 0.4104 0.5211 0.5211 0.6867
0.6867 0.5622 0.5622 0.4885 0.4885 0.5463 0.5227 0.5227 0.4889 0.4889
0.1767 0.1767 0.2565 0.2565 0.3626 0.3626 0.3773 0.3773 0.3313 0.0871
0.0871 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.95485527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.69178852
PAW double counting = 6394.20472775 -6371.66703035
entropy T*S EENTRO = 0.02272404
eigenvalues EBANDS = -865.76868421
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.24147895 eV
energy without entropy = -70.26420299 energy(sigma->0) = -70.24905363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4324
total energy-change (2. order) :-0.2689497E-01 (-0.6094379E-03)
number of electron 97.0000004 magnetization 21.8767783
augmentation part 1.1372852 magnetization 2.2331690
Broyden mixing:
rms(total) = 0.36467E+00 rms(broyden)= 0.36467E+00
rms(prec ) = 0.41250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
3.1732 1.9939 1.9939 2.0648 1.4170 1.4170 1.1452 1.1452 0.9430 0.9430
1.0578 1.0578 0.9442 0.9442 0.3172 0.4104 0.4104 0.5211 0.5211 0.6865
0.6865 0.5624 0.5624 0.4965 0.4965 0.5360 0.5360 0.4879 0.4879 0.5168
0.1767 0.1767 0.2565 0.2565 0.3626 0.3626 0.3773 0.3773 0.3313 0.3773
0.3773 0.2767 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.93153611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.68778388
PAW double counting = 6390.21936681 -6367.68115799
entropy T*S EENTRO = 0.02248020
eigenvalues EBANDS = -865.81516128
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.26837392 eV
energy without entropy = -70.29085412 energy(sigma->0) = -70.27586732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4300
total energy-change (2. order) :-0.3793589E-01 (-0.9287440E-03)
number of electron 97.0000004 magnetization 21.6665820
augmentation part 1.1370105 magnetization 2.0301024
Broyden mixing:
rms(total) = 0.36276E+00 rms(broyden)= 0.36276E+00
rms(prec ) = 0.40963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7844
3.2480 2.2703 2.0255 2.0255 1.5289 1.5289 1.2032 1.2032 0.9387 0.9387
1.0584 1.0584 0.8030 0.8030 0.9051 0.9051 0.3172 0.4104 0.4104 0.5211
0.5211 0.6451 0.6451 0.5476 0.5476 0.5946 0.5946 0.5123 0.5123 0.5265
0.5035 0.5035 0.1767 0.1767 0.2565 0.2565 0.4406 0.4406 0.3626 0.3626
0.3773 0.3773 0.3313 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.93935598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.65396561
PAW double counting = 6397.54517412 -6375.00766256
entropy T*S EENTRO = 0.02288808
eigenvalues EBANDS = -865.81116966
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.30630981 eV
energy without entropy = -70.32919789 energy(sigma->0) = -70.31393917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3395460E+00 (-0.1015268E+00)
number of electron 97.0000004 magnetization 21.5840238
augmentation part 1.1359162 magnetization 2.1252052
Broyden mixing:
rms(total) = 0.38712E+00 rms(broyden)= 0.38710E+00
rms(prec ) = 0.43118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.9041 1.5013 1.5013 1.4998 1.4998 1.3835 1.3835 1.1051 1.1051 1.0109
1.0109 0.7943 0.7943 0.8622 0.8622 0.3027 0.3789 0.3789 0.7068 0.7068
0.5121 0.5121 0.5031 0.5031 0.5472 0.5472 0.1623 0.4379 0.4379 0.4969
0.4969 0.1926 0.2267 0.3012 0.3012 0.4634 0.4167 0.4167 0.2996 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.30292284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.74805840
PAW double counting = 6482.56336269 -6460.02281546
entropy T*S EENTRO = 0.00971670
eigenvalues EBANDS = -865.19201388
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.96676381 eV
energy without entropy = -69.97648051 energy(sigma->0) = -69.97000271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 5428
total energy-change (2. order) :-0.5667817E+01 (-0.1258084E+01)
number of electron 97.0000020 magnetization 21.6237195
augmentation part 1.1315455 magnetization 3.6429085
Broyden mixing:
rms(total) = 0.17308E+01 rms(broyden)= 0.17267E+01
rms(prec ) = 0.18753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
2.8381 1.5074 1.5074 1.4942 1.4942 1.3831 1.3831 1.1111 1.1111 1.0087
1.0087 0.8035 0.8035 0.8632 0.8632 0.3032 0.3808 0.3808 0.7071 0.7071
0.5106 0.5106 0.5046 0.5046 0.0056 0.5465 0.5465 0.4459 0.4459 0.4962
0.4962 0.1626 0.1915 0.2260 0.3015 0.3015 0.4663 0.4151 0.4151 0.3105
0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.74720520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.99237211
PAW double counting = 6536.26464427 -6513.70631682
entropy T*S EENTRO = -0.00697835
eigenvalues EBANDS = -870.66094700
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.63458043 eV
energy without entropy = -75.62760208 energy(sigma->0) = -75.63225431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.9347721E+01 (-0.4152561E+02)
number of electron 97.0000003 magnetization 21.6337591
augmentation part 1.1339549 magnetization 2.4547683
Broyden mixing:
rms(total) = 0.51537E+00 rms(broyden)= 0.50700E+00
rms(prec ) = 0.54731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
2.8543 1.5286 1.5286 1.4983 1.4983 1.3709 1.3709 1.1114 1.1114 1.0113
1.0113 0.8068 0.8068 0.8646 0.8646 0.3002 0.3749 0.3749 0.7007 0.7007
0.5048 0.5048 0.5059 0.5059 0.0073 0.0031 0.5472 0.5472 0.4455 0.4455
0.4932 0.4932 0.1715 0.1922 0.2190 0.3033 0.3033 0.4663 0.4114 0.4114
0.3566 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.81708578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.69297361
PAW double counting = 6536.18974794 -6513.61804752
entropy T*S EENTRO = -0.01609803
eigenvalues EBANDS = -861.94820039
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.28685960 eV
energy without entropy = -66.27076157 energy(sigma->0) = -66.28149359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.2996263E+01 (-0.1560411E+01)
number of electron 97.0000004 magnetization 21.7294288
augmentation part 1.1283209 magnetization 2.5167172
Broyden mixing:
rms(total) = 0.44499E+00 rms(broyden)= 0.44449E+00
rms(prec ) = 0.48726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.9902 1.5833 1.5833 1.5710 1.5710 1.3775 1.3775 1.1178 1.1178 0.7993
0.7993 0.9814 0.9814 0.8698 0.8698 0.2889 0.3591 0.3591 0.7028 0.7028
0.5011 0.5011 0.5062 0.5062 0.5764 0.5764 0.0241 0.0241 0.0047 0.4508
0.4508 0.4994 0.4994 0.1968 0.1968 0.1931 0.4669 0.2948 0.2948 0.3611
0.3611 0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.80510367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.15997196
PAW double counting = 6533.99264503 -6511.42115988
entropy T*S EENTRO = -0.01384696
eigenvalues EBANDS = -864.42547942
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.28312238 eV
energy without entropy = -69.26927542 energy(sigma->0) = -69.27850673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) :-0.1778841E+04 (-0.1717245E+04)
number of electron 96.9999984 magnetization 21.7308808
augmentation part 0.9269327 magnetization 5.2826920
Broyden mixing:
rms(total) = 0.78480E+01 rms(broyden)= 0.77521E+01
rms(prec ) = 0.82955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.9881 1.5853 1.5853 1.5710 1.5710 1.3776 1.3776 1.1161 1.1161 0.9814
0.9814 0.7991 0.7991 0.8695 0.8695 0.2889 0.3590 0.3590 0.7030 0.7030
0.5013 0.5013 0.5063 0.5063 0.5763 0.5763 0.0236 0.0236 0.0014 0.0048
0.4507 0.4507 0.4994 0.4994 0.1967 0.1967 0.1931 0.4672 0.2949 0.2949
0.3611 0.3611 0.4056 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.01713145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.30646143
PAW double counting = 6536.80280913 -6514.36369596
entropy T*S EENTRO = 0.01702811
eigenvalues EBANDS = -2643.09907062
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1848.12374879 eV
energy without entropy = -1848.14077690 energy(sigma->0) = -1848.12942483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1787945E+04 (-0.1103361E+04)
number of electron 97.0000001 magnetization 20.5193734
augmentation part 1.1309698 magnetization 0.9023662
Broyden mixing:
rms(total) = 0.12208E+01 rms(broyden)= 0.73347E+00
rms(prec ) = 0.76858E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
2.5996 1.8227 1.8227 1.4498 1.4498 1.2435 1.2435 1.1759 0.8009 0.8009
0.8639 0.8639 0.3111 0.2913 0.2913 0.7514 0.7514 0.6975 0.5697 0.5697
0.5950 0.5950 0.4188 0.4188 0.0550 0.0550 0.0004 0.0052 0.0209 0.4504
0.4504 0.4976 0.4976 0.1207 0.1845 0.4457 0.3068 0.3672 0.3672 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.23557157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.65409533
PAW double counting = 6537.06907311 -6514.54589394
entropy T*S EENTRO = 0.00905936
eigenvalues EBANDS = -860.35976325
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.17915038 eV
energy without entropy = -60.18820974 energy(sigma->0) = -60.18217017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.7873605E+01 (-0.1301843E+01)
number of electron 97.0000005 magnetization 20.1648022
augmentation part 1.1261007 magnetization 2.1222370
Broyden mixing:
rms(total) = 0.63569E+00 rms(broyden)= 0.60434E+00
rms(prec ) = 0.66877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
2.4599 1.8428 1.8428 1.4630 1.4630 1.2381 1.2381 1.1882 0.7969 0.7969
0.8897 0.8897 0.3111 0.2911 0.2911 0.7642 0.7642 0.5894 0.5894 0.6968
0.5951 0.5951 0.4282 0.4282 0.0593 0.4487 0.4487 0.4967 0.4967 0.1016
0.1016 0.0004 0.0050 0.0224 0.1249 0.1843 0.4442 0.3150 0.3694 0.3694
0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2692.60072480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.72346048
PAW double counting = 6661.07353348 -6638.59465395
entropy T*S EENTRO = -0.00821211
eigenvalues EBANDS = -866.87600883
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.05275516 eV
energy without entropy = -68.04454305 energy(sigma->0) = -68.05001779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 4276
total energy-change (2. order) :-0.2654736E+01 (-0.4498674E+00)
number of electron 97.0000005 magnetization 20.0668330
augmentation part 1.1205881 magnetization 2.8673445
Broyden mixing:
rms(total) = 0.58497E+00 rms(broyden)= 0.58313E+00
rms(prec ) = 0.64799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.4663 1.8626 1.8626 1.4615 1.4615 1.2258 1.2258 1.1776 0.8204 0.8204
0.8894 0.8894 0.3080 0.7906 0.7906 0.2865 0.2865 0.6941 0.5864 0.5864
0.5793 0.5793 0.4178 0.4178 0.4568 0.4568 0.4953 0.4953 0.4433 0.3743
0.3743 0.3355 0.3059 0.1339 0.1339 0.1882 0.1198 0.0350 0.0239 0.0239
0.0004 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2691.86689482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.91018909
PAW double counting = 6643.71190089 -6621.14988326
entropy T*S EENTRO = -0.04556295
eigenvalues EBANDS = -868.49709107
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.70749155 eV
energy without entropy = -70.66192859 energy(sigma->0) = -70.69230389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.2922830E+00 (-0.1233366E+00)
number of electron 97.0000004 magnetization 19.9477095
augmentation part 1.1106567 magnetization 3.2504348
Broyden mixing:
rms(total) = 0.64784E+00 rms(broyden)= 0.64769E+00
rms(prec ) = 0.73119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.4356 1.8768 1.8768 1.4571 1.4571 1.2431 1.2431 1.1594 0.8155 0.8155
0.8836 0.8836 0.7855 0.7855 0.2938 0.2314 0.2808 0.2808 0.3241 0.3241
0.6924 0.5801 0.5801 0.5810 0.5810 0.4066 0.4066 0.4413 0.4413 0.4964
0.4964 0.1431 0.1431 0.0004 0.0051 0.0223 0.1287 0.1865 0.4425 0.3824
0.3824 0.3222 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2691.97947767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.89573408
PAW double counting = 6667.14209777 -6644.57808650
entropy T*S EENTRO = -0.02255240
eigenvalues EBANDS = -868.68734041
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.99977457 eV
energy without entropy = -70.97722217 energy(sigma->0) = -70.99225710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.3370475E-01 (-0.4244454E+00)
number of electron 97.0000004 magnetization 20.6522040
augmentation part 1.1308016 magnetization 3.2436313
Broyden mixing:
rms(total) = 0.52446E+00 rms(broyden)= 0.52430E+00
rms(prec ) = 0.57458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.6705 1.7468 1.7468 1.4708 1.4708 1.2778 1.2778 1.1685 0.7740 0.7740
0.9052 0.9052 0.8708 0.8708 0.4326 0.4326 0.3137 0.2792 0.2929 0.2929
0.6388 0.6388 0.6831 0.4036 0.4036 0.4934 0.4934 0.1372 0.1372 0.0004
0.0052 0.0223 0.5084 0.5084 0.1301 0.2114 0.4182 0.4182 0.4583 0.4583
0.4380 0.3319 0.3319 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2691.94390625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.90135056
PAW double counting = 6644.15865650 -6621.59960634
entropy T*S EENTRO = -0.01631056
eigenvalues EBANDS = -868.76351381
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.03347932 eV
energy without entropy = -71.01716876 energy(sigma->0) = -71.02804247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) : 0.7904022E+00 (-0.8984000E+00)
number of electron 97.0000004 magnetization 22.1094712
augmentation part 1.1416064 magnetization 3.3926554
Broyden mixing:
rms(total) = 0.44647E+00 rms(broyden)= 0.44567E+00
rms(prec ) = 0.48107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.9627 1.3351 1.3351 1.4043 1.4043 0.9863 0.9863 1.1529 0.4028 0.3110
0.3110 0.5600 0.5600 0.7289 0.7289 0.1938 0.8217 0.5886 0.5886 0.7293
0.6567 0.6567 0.0004 0.0054 0.0219 0.1795 0.1795 0.1517 0.1517 0.5501
0.5501 0.2359 0.4023 0.4023 0.3811 0.3811 0.4802 0.4802 0.4704 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2693.18503704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.24137492
PAW double counting = 6612.91763488 -6590.33918871
entropy T*S EENTRO = -0.05201664
eigenvalues EBANDS = -867.05569515
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.24307717 eV
energy without entropy = -70.19106053 energy(sigma->0) = -70.22573829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 4116
total energy-change (2. order) : 0.1163619E+01 (-0.3416263E+00)
number of electron 97.0000004 magnetization 22.2515035
augmentation part 1.1431665 magnetization 2.5148930
Broyden mixing:
rms(total) = 0.41067E+00 rms(broyden)= 0.40998E+00
rms(prec ) = 0.46999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
2.8995 1.4013 1.4013 1.2822 1.2822 0.9654 0.9654 1.2219 0.3838 0.8206
0.8206 0.6062 0.6062 0.2220 0.8499 0.2590 0.2590 0.7808 0.5968 0.5968
0.6349 0.6349 0.0004 0.0056 0.0219 0.1863 0.1863 0.5281 0.5281 0.1489
0.1489 0.5322 0.5322 0.3806 0.3806 0.4570 0.4570 0.3956 0.3956 0.2469
0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.25257107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.92013942
PAW double counting = 6252.73949594 -6230.12540442
entropy T*S EENTRO = 0.02153139
eigenvalues EBANDS = -866.61249970
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.07945787 eV
energy without entropy = -69.10098926 energy(sigma->0) = -69.08663500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 4348
total energy-change (2. order) : 0.4278151E+00 (-0.3742687E-01)
number of electron 97.0000004 magnetization 22.1959649
augmentation part 1.1428566 magnetization 2.4743048
Broyden mixing:
rms(total) = 0.42860E+00 rms(broyden)= 0.42850E+00
rms(prec ) = 0.49550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.9178 1.5220 1.5220 1.0466 1.0466 1.2192 1.2192 1.2208 0.9764 0.9764
0.3309 0.5596 0.5596 0.8507 0.1968 0.2366 0.2366 0.7587 0.6285 0.6285
0.6325 0.6325 0.5560 0.5560 0.0004 0.0054 0.0220 0.1876 0.1876 0.3662
0.3662 0.1511 0.1511 0.5403 0.5403 0.3785 0.3785 0.4662 0.4662 0.2582
0.3735 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.00707475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.25761897
PAW double counting = 6232.51636328 -6209.91366860
entropy T*S EENTRO = 0.01023126
eigenvalues EBANDS = -865.74496346
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.65164274 eV
energy without entropy = -68.66187400 energy(sigma->0) = -68.65505316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.1242649E+00 (-0.2047292E-01)
number of electron 97.0000004 magnetization 22.2016636
augmentation part 1.1409870 magnetization 2.5562762
Broyden mixing:
rms(total) = 0.43234E+00 rms(broyden)= 0.43232E+00
rms(prec ) = 0.49803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
2.9006 1.5511 1.5511 0.9644 0.9644 1.2155 1.2155 1.2206 0.9838 0.9838
0.3999 0.6237 0.6237 0.2711 0.8526 0.3193 0.3193 0.7754 0.6059 0.6059
0.6402 0.6402 0.4079 0.4079 0.0891 0.0891 0.0004 0.0058 0.0226 0.1193
0.1711 0.1711 0.5319 0.5319 0.3771 0.3771 0.5370 0.5181 0.4772 0.4772
0.2547 0.3939 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.00328570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.42848099
PAW double counting = 6230.18329579 -6207.57765047
entropy T*S EENTRO = 0.00914578
eigenvalues EBANDS = -865.79721482
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.52737787 eV
energy without entropy = -68.53652365 energy(sigma->0) = -68.53042646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.7988393E-01 (-0.9728174E-02)
number of electron 97.0000004 magnetization 22.1635411
augmentation part 1.1398132 magnetization 2.5462440
Broyden mixing:
rms(total) = 0.44349E+00 rms(broyden)= 0.44348E+00
rms(prec ) = 0.51176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
2.8526 1.4792 1.4792 1.2168 1.2168 0.9247 0.9247 1.1888 1.0543 1.0543
0.3962 0.3962 0.6757 0.6757 0.4363 0.4363 0.8144 0.6688 0.6688 0.6938
0.6350 0.6350 0.4688 0.4688 0.0979 0.5925 0.5925 0.5345 0.5345 0.4609
0.4609 0.3812 0.3812 0.4321 0.3774 0.3774 0.0004 0.0054 0.0219 0.1404
0.1404 0.1593 0.1593 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.98644624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.56867663
PAW double counting = 6225.42705579 -6202.81795078
entropy T*S EENTRO = 0.00628732
eigenvalues EBANDS = -865.87496723
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.44749394 eV
energy without entropy = -68.45378126 energy(sigma->0) = -68.44958971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.6124461E+00 (-0.1902432E+01)
number of electron 97.0000003 magnetization 22.1055220
augmentation part 1.1445406 magnetization 2.5003273
Broyden mixing:
rms(total) = 0.45231E+00 rms(broyden)= 0.45229E+00
rms(prec ) = 0.51374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
2.6193 1.2738 1.2738 1.0352 1.0352 1.1588 1.1588 1.0531 0.3308 0.3308
0.7923 0.7923 0.7272 0.7272 0.9001 0.9001 0.5480 0.5480 0.0813 0.0813
0.0004 0.0058 0.0212 0.1324 0.1324 0.2187 0.2187 0.5533 0.5533 0.5745
0.5294 0.5294 0.2569 0.3718 0.3718 0.4672 0.4672 0.4475 0.3986 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2694.93452634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.51170355
PAW double counting = 6226.07352137 -6203.47905370
entropy T*S EENTRO = 0.01095583
eigenvalues EBANDS = -865.24749908
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.83504780 eV
energy without entropy = -67.84600363 energy(sigma->0) = -67.83869974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) :-0.4429479E-01 (-0.5266897E+00)
number of electron 97.0000006 magnetization 22.0142254
augmentation part 1.1895504 magnetization 2.5022409
Broyden mixing:
rms(total) = 0.45161E+00 rms(broyden)= 0.45019E+00
rms(prec ) = 0.51474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.6183 1.2990 1.2990 1.0499 1.0499 1.1370 1.1370 1.1385 0.7196 0.7196
0.3312 0.3312 0.6831 0.6831 0.8681 0.8681 0.6430 0.6430 0.6728 0.5422
0.5422 0.5373 0.5373 0.4781 0.4781 0.5192 0.4974 0.0875 0.0875 0.3512
0.3512 0.2273 0.2273 0.2965 0.2965 0.2584 0.1161 0.1161 0.0004 0.0058
0.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2692.51922230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.97149591
PAW double counting = 6196.23591431 -6173.63013845
entropy T*S EENTRO = 0.01644574
eigenvalues EBANDS = -868.18368838
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.87934259 eV
energy without entropy = -67.89578833 energy(sigma->0) = -67.88482451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 4172
total energy-change (2. order) :-0.8550873E+00 (-0.1021266E+00)
number of electron 97.0000004 magnetization 21.9816684
augmentation part 1.1681032 magnetization 2.4802508
Broyden mixing:
rms(total) = 0.38597E+00 rms(broyden)= 0.38564E+00
rms(prec ) = 0.43573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
2.6147 1.3018 1.3018 1.0178 1.0178 1.1512 1.1512 1.1327 0.3478 0.3478
0.7339 0.7339 0.8774 0.8774 0.6673 0.6673 0.6619 0.6619 0.6724 0.5093
0.5093 0.0740 0.0740 0.2995 0.2995 0.0004 0.0058 0.0207 0.1177 0.1177
0.2355 0.2355 0.5325 0.5325 0.5210 0.5210 0.5224 0.4911 0.3662 0.3662
0.2583 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2692.82473577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.12232411
PAW double counting = 6223.41572437 -6200.83811649
entropy T*S EENTRO = 0.03286289
eigenvalues EBANDS = -867.87233954
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73442987 eV
energy without entropy = -68.76729276 energy(sigma->0) = -68.74538417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.3780685E-01 (-0.4263686E-02)
number of electron 97.0000004 magnetization 22.1207295
augmentation part 1.1666251 magnetization 2.6612350
Broyden mixing:
rms(total) = 0.38643E+00 rms(broyden)= 0.38640E+00
rms(prec ) = 0.43654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
2.6702 1.3449 1.3449 0.9466 1.0470 1.0470 1.1526 1.1526 1.1031 0.7484
0.7484 0.6697 0.6697 0.8804 0.8804 0.2227 0.2227 0.6472 0.6472 0.6926
0.4846 0.4846 0.5668 0.5668 0.5357 0.5357 0.5047 0.5047 0.2126 0.2126
0.3894 0.3894 0.3237 0.3237 0.3037 0.3037 0.0718 0.0718 0.1374 0.1374
0.0004 0.0055 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2692.68368209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.09585827
PAW double counting = 6219.60741151 -6197.02995721
entropy T*S EENTRO = 0.02784681
eigenvalues EBANDS = -868.01956459
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.77223673 eV
energy without entropy = -68.80008354 energy(sigma->0) = -68.78151900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3940
total energy-change (2. order) : 0.1997870E+00 (-0.1097913E-01)
number of electron 97.0000003 magnetization 22.1570827
augmentation part 1.1624517 magnetization 2.5756274
Broyden mixing:
rms(total) = 0.38368E+00 rms(broyden)= 0.38346E+00
rms(prec ) = 0.43657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.2392 2.2392 1.3380 1.3380 1.0989 1.0989 1.0928 1.0928 1.1014 0.8042
0.8042 0.6674 0.6674 0.2469 0.2469 0.8837 0.8837 0.6543 0.6543 0.0645
0.0645 0.5852 0.5852 0.4790 0.4790 0.0004 0.0056 0.0219 0.1986 0.1986
0.6589 0.1533 0.1533 0.5606 0.5606 0.5005 0.5005 0.2728 0.2728 0.3573
0.3573 0.4275 0.4275 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2693.19179380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.29005184
PAW double counting = 6217.02466341 -6194.43545938
entropy T*S EENTRO = 0.03813924
eigenvalues EBANDS = -867.52790162
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.57244975 eV
energy without entropy = -68.61058899 energy(sigma->0) = -68.58516283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.2522192E+00 (-0.2975091E-01)
number of electron 97.0000002 magnetization 22.6172070
augmentation part 1.1601578 magnetization 2.9676113
Broyden mixing:
rms(total) = 0.36899E+00 rms(broyden)= 0.36857E+00
rms(prec ) = 0.42345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
2.2299 1.1936 1.1490 1.1490 1.2749 0.9615 0.9615 1.0058 1.0058 0.7990
0.7990 0.8257 0.8257 0.2713 0.2713 0.6134 0.6134 0.4139 0.4139 0.6170
0.6170 0.4543 0.4543 0.0877 0.0877 0.0004 0.0099 0.0099 0.0233 0.5339
0.2164 0.2164 0.4657 0.4657 0.4225 0.4225 0.2756 0.2756 0.3601 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2693.39335835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.50949244
PAW double counting = 6213.20625156 -6190.60882251
entropy T*S EENTRO = 0.04537250
eigenvalues EBANDS = -867.30901676
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.32023054 eV
energy without entropy = -68.36560304 energy(sigma->0) = -68.33535470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 4556
total energy-change (2. order) : 0.1557503E+01 (-0.1906914E+00)
number of electron 97.0000003 magnetization 22.8040045
augmentation part 1.1396573 magnetization 3.4608301
Broyden mixing:
rms(total) = 0.44219E+00 rms(broyden)= 0.44107E+00
rms(prec ) = 0.50944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5829
2.3221 1.0852 1.2996 1.2996 0.9874 0.9874 1.2110 0.9992 0.9992 0.2696
0.2696 0.7922 0.7922 0.7632 0.7632 0.4150 0.4150 0.5824 0.5824 0.6709
0.6709 0.6429 0.0834 0.0834 0.0004 0.0089 0.0089 0.0231 0.4538 0.4538
0.2091 0.2091 0.5232 0.4709 0.4709 0.3940 0.3940 0.3722 0.3722 0.2745
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.81959053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.74223252
PAW double counting = 6201.45288817 -6178.80190473
entropy T*S EENTRO = 0.02285661
eigenvalues EBANDS = -864.58906033
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.76272773 eV
energy without entropy = -66.78558434 energy(sigma->0) = -66.77034660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.7541429E+00 (-0.5929454E-01)
number of electron 97.0000003 magnetization 22.7767833
augmentation part 1.1400497 magnetization 3.5140328
Broyden mixing:
rms(total) = 0.46938E+00 rms(broyden)= 0.46921E+00
rms(prec ) = 0.54270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.6536 1.0802 1.1947 1.1947 1.0383 1.0383 1.2145 0.9598 0.9598 0.8948
0.8948 0.2952 0.2952 0.7485 0.7485 0.4672 0.4672 0.7000 0.6006 0.6006
0.0721 0.0721 0.0004 0.0088 0.0088 0.0231 0.5383 0.5383 0.4991 0.4991
0.5840 0.3245 0.3245 0.1969 0.1969 0.5081 0.4682 0.4682 0.2453 0.3382
0.3382 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.92181259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.37626819
PAW double counting = 6199.71520420 -6177.05702251
entropy T*S EENTRO = 0.01631296
eigenvalues EBANDS = -864.36738565
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.00858483 eV
energy without entropy = -66.02489780 energy(sigma->0) = -66.01402249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.2497396E+00 (-0.4581789E-02)
number of electron 97.0000003 magnetization 22.8042268
augmentation part 1.1398679 magnetization 3.5309744
Broyden mixing:
rms(total) = 0.46256E+00 rms(broyden)= 0.46255E+00
rms(prec ) = 0.53486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
2.6678 1.1017 1.1243 1.1243 1.1219 1.1219 1.2128 0.7549 0.7549 1.0177
1.0177 0.2945 0.2945 0.8694 0.8694 0.6427 0.6427 0.4135 0.4135 0.6774
0.6774 0.0778 0.0778 0.0004 0.0088 0.0088 0.0232 0.4916 0.4916 0.6424
0.5855 0.5855 0.2087 0.2087 0.5448 0.4397 0.4397 0.4578 0.4578 0.2618
0.2618 0.3474 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.85472166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.19573571
PAW double counting = 6200.77221838 -6178.12435737
entropy T*S EENTRO = 0.01743623
eigenvalues EBANDS = -864.49448634
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.25832447 eV
energy without entropy = -66.27576071 energy(sigma->0) = -66.26413655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.3574131E+00 (-0.1852937E-01)
number of electron 97.0000003 magnetization 22.7791513
augmentation part 1.1377440 magnetization 3.5203576
Broyden mixing:
rms(total) = 0.47270E+00 rms(broyden)= 0.47269E+00
rms(prec ) = 0.54545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
2.0957 0.9851 1.1138 1.1138 1.1846 1.1846 1.0451 1.0451 1.3080 1.0155
1.0155 0.3170 0.3170 0.8475 0.8475 0.7013 0.7013 0.1177 0.1177 0.5849
0.5849 0.6634 0.6634 0.4186 0.4186 0.0087 0.0087 0.0004 0.0232 0.6420
0.2013 0.2013 0.4333 0.4333 0.5635 0.5135 0.5135 0.4724 0.4724 0.3664
0.3664 0.2891 0.2891 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.09215112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.55385235
PAW double counting = 6194.76227223 -6172.11781631
entropy T*S EENTRO = 0.01222775
eigenvalues EBANDS = -864.24914681
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.90091134 eV
energy without entropy = -65.91313910 energy(sigma->0) = -65.90498726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.8510149E+00 (-0.9522697E-01)
number of electron 97.0000003 magnetization 22.8788674
augmentation part 1.1325445 magnetization 3.6714299
Broyden mixing:
rms(total) = 0.50648E+00 rms(broyden)= 0.50644E+00
rms(prec ) = 0.58503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
1.5660 1.5660 1.1062 1.1062 0.8786 0.8786 0.4906 1.0480 1.0480 1.0082
0.9266 0.9266 0.2927 0.2927 0.7093 0.7093 0.5030 0.5030 0.6893 0.6893
0.6302 0.5999 0.5999 0.5607 0.5607 0.1186 0.1186 0.0230 0.0067 0.0067
0.0004 0.1746 0.1746 0.2952 0.2952 0.4860 0.4262 0.4262 0.3139 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.49817038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.35069568
PAW double counting = 6191.42718674 -6168.77701848
entropy T*S EENTRO = 0.00153759
eigenvalues EBANDS = -863.78397815
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.04989644 eV
energy without entropy = -65.05143403 energy(sigma->0) = -65.05040897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6341824E-01 (-0.1775137E+00)
number of electron 97.0000003 magnetization 22.8640025
augmentation part 1.1360452 magnetization 3.5794896
Broyden mixing:
rms(total) = 0.48919E+00 rms(broyden)= 0.48916E+00
rms(prec ) = 0.56179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
1.6962 1.6962 1.1142 1.1142 1.1718 1.1718 0.6129 1.1818 1.0446 1.0446
0.9500 0.9500 0.3045 0.3045 0.7107 0.7107 0.6553 0.6553 0.6588 0.6588
0.4150 0.4150 0.1482 0.1482 0.5609 0.5609 0.5046 0.5046 0.5015 0.4291
0.4291 0.3137 0.3137 0.3538 0.1903 0.1903 0.1281 0.0230 0.0054 0.0054
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.70419122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.15934777
PAW double counting = 6178.94855104 -6156.28697189
entropy T*S EENTRO = 0.01513693
eigenvalues EBANDS = -863.47503788
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.11331468 eV
energy without entropy = -65.12845161 energy(sigma->0) = -65.11836032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.4587573E+00 (-0.3156733E-01)
number of electron 97.0000003 magnetization 22.8622454
augmentation part 1.1374774 magnetization 3.5581446
Broyden mixing:
rms(total) = 0.50463E+00 rms(broyden)= 0.50461E+00
rms(prec ) = 0.57444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
1.7360 1.6165 1.2207 1.2207 1.2750 1.2750 1.1918 1.0432 1.0432 0.6675
0.6675 0.9294 0.9294 0.2300 0.2300 0.7278 0.7278 0.6577 0.6577 0.6972
0.6972 0.4381 0.4381 0.0969 0.0969 0.0060 0.0060 0.0004 0.0226 0.5165
0.5165 0.5785 0.5785 0.1706 0.1706 0.3032 0.3032 0.5012 0.4576 0.4576
0.2882 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.50398754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.83163629
PAW double counting = 6164.34484782 -6141.72257655
entropy T*S EENTRO = 0.01741927
eigenvalues EBANDS = -863.76926183
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.57207197 eV
energy without entropy = -65.58949124 energy(sigma->0) = -65.57787839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.3383883E+00 (-0.6824779E-02)
number of electron 97.0000003 magnetization 22.9659228
augmentation part 1.1385087 magnetization 3.6066035
Broyden mixing:
rms(total) = 0.49608E+00 rms(broyden)= 0.49607E+00
rms(prec ) = 0.56515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
1.7504 1.7504 1.5002 1.5002 1.0969 1.0969 0.8570 0.8570 1.0500 1.0500
1.1156 0.9600 0.9600 0.6112 0.6112 0.2266 0.2266 0.6595 0.6595 0.0729
0.7151 0.0423 0.0423 0.0004 0.0057 0.0217 0.3763 0.3763 0.5768 0.5768
0.1732 0.1732 0.2841 0.2841 0.6015 0.6015 0.4740 0.4740 0.6110 0.5063
0.5063 0.3269 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.38563263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.53370318
PAW double counting = 6168.21217603 -6145.59414250
entropy T*S EENTRO = 0.01813491
eigenvalues EBANDS = -863.92454980
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.91046022 eV
energy without entropy = -65.92859514 energy(sigma->0) = -65.91650519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 4124
total energy-change (2. order) : 0.3938338E+00 (-0.1563217E+00)
number of electron 97.0000003 magnetization 22.8990525
augmentation part 1.1397387 magnetization 3.5238782
Broyden mixing:
rms(total) = 0.51190E+00 rms(broyden)= 0.51189E+00
rms(prec ) = 0.58239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
1.7120 1.7120 1.6985 1.6985 1.1372 1.1372 0.9944 0.9944 1.0192 1.0192
1.0495 1.0495 1.0316 0.2252 0.2252 0.5866 0.5866 0.6387 0.6387 0.3487
0.3487 0.7109 0.6346 0.6346 0.6548 0.6040 0.6040 0.5382 0.5382 0.0799
0.0799 0.0083 0.0004 0.0041 0.0222 0.1714 0.1714 0.3125 0.3125 0.5074
0.4411 0.4411 0.3344 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.53422945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.74836944
PAW double counting = 6189.82798860 -6167.21373702
entropy T*S EENTRO = 0.02161156
eigenvalues EBANDS = -863.59648008
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.51662638 eV
energy without entropy = -65.53823794 energy(sigma->0) = -65.52383023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.3421147E+00 (-0.1876154E-01)
number of electron 97.0000003 magnetization 23.0603985
augmentation part 1.1397601 magnetization 3.7275131
Broyden mixing:
rms(total) = 0.50563E+00 rms(broyden)= 0.50563E+00
rms(prec ) = 0.57378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
1.8888 1.8888 1.6667 1.6667 1.0735 1.0735 1.2258 0.7526 0.7526 1.0161
1.0161 1.0207 0.1743 0.1743 0.1287 0.3491 0.3491 0.6596 0.6596 0.7046
0.7046 0.5389 0.5389 0.6337 0.4283 0.4283 0.5468 0.4943 0.4943 0.4627
0.4627 0.3250 0.3250 0.0219 0.0090 0.0052 0.0004 0.1416 0.2274 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.45371213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.51255660
PAW double counting = 6181.81245388 -6159.19687521
entropy T*S EENTRO = 0.02030485
eigenvalues EBANDS = -863.78331962
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.85874104 eV
energy without entropy = -65.87904590 energy(sigma->0) = -65.86550933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) : 0.1049042E+01 (-0.1271803E+00)
number of electron 97.0000003 magnetization 23.0240417
augmentation part 1.1406278 magnetization 3.6231037
Broyden mixing:
rms(total) = 0.54077E+00 rms(broyden)= 0.54075E+00
rms(prec ) = 0.61561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
2.0674 2.0674 1.5869 1.5869 1.2879 1.2879 1.2499 1.0425 1.0425 1.0592
0.6474 0.6474 0.2125 0.2125 0.7046 0.7046 0.4870 0.4870 0.7679 0.5556
0.5556 0.3247 0.3247 0.5574 0.5574 0.6281 0.5660 0.5660 0.4866 0.4866
0.4577 0.3475 0.3475 0.2469 0.2469 0.1370 0.0199 0.0089 0.0117 0.0044
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.42049506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.29508376
PAW double counting = 6215.34097746 -6192.67005465
entropy T*S EENTRO = 0.02895549
eigenvalues EBANDS = -863.61401690
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.80969934 eV
energy without entropy = -64.83865483 energy(sigma->0) = -64.81935117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 4108
total energy-change (2. order) :-0.2161150E+00 (-0.2197196E-02)
number of electron 97.0000003 magnetization 22.8760149
augmentation part 1.1415500 magnetization 3.4931880
Broyden mixing:
rms(total) = 0.53316E+00 rms(broyden)= 0.53316E+00
rms(prec ) = 0.60570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.1876 2.1876 1.6359 1.6359 1.2653 1.2653 1.2062 1.0326 1.0326 0.6069
0.6069 1.0150 0.8240 0.8240 0.2188 0.2188 0.8359 0.3865 0.3865 0.6010
0.6010 0.6495 0.6495 0.5531 0.5531 0.5975 0.4648 0.4648 0.4531 0.4531
0.3791 0.3791 0.2196 0.2196 0.2760 0.2154 0.0358 0.0291 0.0291 0.0051
0.0004 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.39678951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.10727042
PAW double counting = 6214.88535454 -6192.22058793
entropy T*S EENTRO = 0.02870138
eigenvalues EBANDS = -863.65961385
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.02581438 eV
energy without entropy = -65.05451576 energy(sigma->0) = -65.03538151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 3868
total energy-change (2. order) :-0.4520581E+00 (-0.6597781E-02)
number of electron 97.0000003 magnetization 22.4543852
augmentation part 1.1411545 magnetization 3.1464365
Broyden mixing:
rms(total) = 0.51641E+00 rms(broyden)= 0.51640E+00
rms(prec ) = 0.58482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.4249 2.4249 1.8098 1.8098 1.2637 1.2637 1.1745 1.1094 1.0459 1.0459
0.9068 0.9068 0.5448 0.5448 0.2216 0.2216 0.8261 0.3301 0.3301 0.6248
0.6248 0.6177 0.6177 0.0044 0.0004 0.0053 0.0235 0.0368 0.5964 0.5964
0.5984 0.4924 0.4924 0.1571 0.2795 0.2795 0.4996 0.4304 0.4304 0.4429
0.4429 0.2634 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.38400018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.69650806
PAW double counting = 6218.06224501 -6195.40433447
entropy T*S EENTRO = 0.03005020
eigenvalues EBANDS = -863.70819168
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.47787249 eV
energy without entropy = -65.50792269 energy(sigma->0) = -65.48788922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 4036
total energy-change (2. order) :-0.1528974E+01 (-0.7793492E-01)
number of electron 97.0000003 magnetization 22.6170024
augmentation part 1.1427179 magnetization 3.4951525
Broyden mixing:
rms(total) = 0.46937E+00 rms(broyden)= 0.46933E+00
rms(prec ) = 0.52472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.7562 2.7562 1.8129 1.8129 1.2690 1.2690 0.5634 1.0906 1.0906 1.1774
1.1161 0.7703 0.7703 0.5784 0.5784 0.8366 0.8366 0.2116 0.2116 0.8106
0.6307 0.6307 0.3222 0.3222 0.0055 0.0003 0.0050 0.0366 0.0217 0.1324
0.5330 0.5330 0.2544 0.2544 0.3101 0.3101 0.5693 0.5693 0.5800 0.5800
0.5377 0.4356 0.4918 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.99442987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.39220893
PAW double counting = 6221.17004584 -6198.57618464
entropy T*S EENTRO = 0.03936422
eigenvalues EBANDS = -864.26770132
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.00684627 eV
energy without entropy = -67.04621049 energy(sigma->0) = -67.01996768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.5757473E+00 (-0.4774913E-01)
number of electron 97.0000003 magnetization 22.6751069
augmentation part 1.1420945 magnetization 3.4878882
Broyden mixing:
rms(total) = 0.48532E+00 rms(broyden)= 0.48532E+00
rms(prec ) = 0.54583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.2094 1.4778 1.4778 1.2676 1.2676 1.1525 1.1525 1.1664 1.1664 0.8063
0.8063 0.3885 0.8558 0.8558 0.3134 0.3134 0.4590 0.4590 0.7176 0.7176
0.5384 0.5384 0.5794 0.5794 0.5818 0.5818 0.4808 0.4808 0.4486 0.3973
0.3973 0.1318 0.2077 0.2077 0.1224 0.0199 0.0072 0.0072 0.0001 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.20491096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.85898571
PAW double counting = 6224.72079191 -6202.12162570
entropy T*S EENTRO = 0.03094721
eigenvalues EBANDS = -863.94513774
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.43109900 eV
energy without entropy = -66.46204620 energy(sigma->0) = -66.44141473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) : 0.9850921E+00 (-0.7432507E-01)
number of electron 97.0000002 magnetization 22.4981297
augmentation part 1.1445500 magnetization 3.2404757
Broyden mixing:
rms(total) = 0.52186E+00 rms(broyden)= 0.52182E+00
rms(prec ) = 0.59792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
2.1511 1.3612 1.3612 1.4322 1.4322 1.2076 1.2076 0.4897 1.1602 1.1602
0.7328 0.7328 0.8701 0.8701 0.2607 0.2607 0.4381 0.4381 0.1413 0.7581
0.7075 0.7075 0.5309 0.5309 0.5236 0.5236 0.5852 0.5687 0.4801 0.4801
0.4107 0.4107 0.3287 0.2039 0.2039 0.0693 0.0693 0.0202 0.0002 0.0080
0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.01923619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.85435342
PAW double counting = 6192.04047826 -6169.44307683
entropy T*S EENTRO = 0.02261318
eigenvalues EBANDS = -864.13098934
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.44600693 eV
energy without entropy = -65.46862011 energy(sigma->0) = -65.45354466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.5621324E+00 (-0.9253700E-02)
number of electron 97.0000002 magnetization 22.3649042
augmentation part 1.1445145 magnetization 3.1396362
Broyden mixing:
rms(total) = 0.50274E+00 rms(broyden)= 0.50274E+00
rms(prec ) = 0.57395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.0524 1.5239 1.5239 1.3150 1.3150 0.7868 1.2738 1.2738 1.1794 1.1794
0.9020 0.9020 0.6059 0.6059 0.4971 0.4971 0.2178 0.2178 0.7874 0.1101
0.6996 0.6996 0.5743 0.5743 0.4787 0.4787 0.5991 0.5991 0.5569 0.4902
0.4902 0.4058 0.4058 0.2599 0.2117 0.2117 0.1304 0.1304 0.0202 0.0003
0.0078 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.02133244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.37990888
PAW double counting = 6200.12931438 -6177.56209831
entropy T*S EENTRO = 0.02322606
eigenvalues EBANDS = -864.18700851
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.00813937 eV
energy without entropy = -66.03136543 energy(sigma->0) = -66.01588139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 4220
total energy-change (2. order) : 0.2884770E+00 (-0.1009662E-01)
number of electron 97.0000002 magnetization 22.3668194
augmentation part 1.1426612 magnetization 3.2019188
Broyden mixing:
rms(total) = 0.50247E+00 rms(broyden)= 0.50246E+00
rms(prec ) = 0.57371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
1.9700 1.5787 1.5787 1.1898 1.4111 1.4111 1.2200 1.2200 1.1902 1.1902
0.6500 0.6500 0.8963 0.8963 0.2380 0.2380 0.4462 0.4462 0.0937 0.6436
0.6436 0.7387 0.7387 0.5057 0.5057 0.6771 0.5670 0.5670 0.4258 0.4258
0.5248 0.5248 0.5311 0.4101 0.4101 0.2148 0.2148 0.0915 0.0915 0.0203
0.0003 0.0051 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.22982897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.64512385
PAW double counting = 6216.62342685 -6194.05968151
entropy T*S EENTRO = 0.01976303
eigenvalues EBANDS = -863.94831617
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.71966235 eV
energy without entropy = -65.73942538 energy(sigma->0) = -65.72625003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.3467276E-03 (-0.5671585E-03)
number of electron 97.0000002 magnetization 22.3779473
augmentation part 1.1425603 magnetization 3.2129288
Broyden mixing:
rms(total) = 0.50238E+00 rms(broyden)= 0.50238E+00
rms(prec ) = 0.57364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
1.9237 1.6173 1.6173 1.2009 1.4046 1.4046 1.2102 1.2102 1.1577 1.1577
0.9051 0.9051 0.6544 0.6544 0.2448 0.2448 0.4429 0.4429 0.7723 0.7723
0.6413 0.6413 0.5018 0.5018 0.6995 0.4222 0.4222 0.5860 0.5368 0.5368
0.5231 0.5231 0.4049 0.4049 0.0913 0.2110 0.2110 0.1215 0.0609 0.0609
0.0201 0.0003 0.0084 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.22722245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.64430599
PAW double counting = 6216.44073491 -6193.87669267
entropy T*S EENTRO = 0.01985988
eigenvalues EBANDS = -863.95015185
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.71931562 eV
energy without entropy = -65.73917551 energy(sigma->0) = -65.72593558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.1141232E+00 (-0.1016195E-02)
number of electron 97.0000002 magnetization 22.0200439
augmentation part 1.1421288 magnetization 2.8592368
Broyden mixing:
rms(total) = 0.50842E+00 rms(broyden)= 0.50842E+00
rms(prec ) = 0.58097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
1.3392 1.3392 1.3224 1.3224 1.5832 1.5832 1.1703 1.0756 0.9628 0.9628
0.2913 0.5882 0.5882 0.1425 0.1425 0.0199 0.0041 0.0015 0.0021 0.0191
0.2673 0.2673 0.7449 0.7449 0.6830 0.6830 0.1885 0.1885 0.7020 0.5818
0.5818 0.5870 0.5870 0.5308 0.5308 0.4737 0.4737 0.4609 0.3379 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.27839028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.74476584
PAW double counting = 6219.68614316 -6197.12768254
entropy T*S EENTRO = 0.01942464
eigenvalues EBANDS = -863.87930378
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.60519238 eV
energy without entropy = -65.62461702 energy(sigma->0) = -65.61166726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 4084
total energy-change (2. order) :-0.1543660E+01 (-0.5322977E-01)
number of electron 97.0000002 magnetization 22.2677965
augmentation part 1.1495858 magnetization 3.1862976
Broyden mixing:
rms(total) = 0.42766E+00 rms(broyden)= 0.42759E+00
rms(prec ) = 0.48423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
1.2599 1.2599 1.4377 1.4377 1.6088 1.6088 1.1285 1.1285 0.9289 0.9289
0.3115 0.6134 0.6134 0.1468 0.1468 0.2502 0.2502 0.0091 0.0091 0.0007
0.0036 0.0191 0.7656 0.7656 0.7741 0.7741 0.1906 0.1906 0.5928 0.5928
0.6552 0.6552 0.4560 0.4560 0.3795 0.3795 0.5272 0.5272 0.4942 0.4942
0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2695.34219847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.25159608
PAW double counting = 6244.24080733 -6221.65413221
entropy T*S EENTRO = 0.03067963
eigenvalues EBANDS = -864.90545569
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.14885276 eV
energy without entropy = -67.17953239 energy(sigma->0) = -67.15907930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.1864811E+01 (-0.8757987E-01)
number of electron 97.0000002 magnetization 22.2461703
augmentation part 1.1470857 magnetization 3.2664215
Broyden mixing:
rms(total) = 0.48209E+00 rms(broyden)= 0.48206E+00
rms(prec ) = 0.54699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
1.3193 1.3193 1.5192 1.5192 1.6246 1.6246 1.1964 1.1964 0.9599 0.9599
0.2855 0.5821 0.5821 0.1425 0.1425 0.7889 0.7889 0.7521 0.7521 0.6453
0.6453 0.2704 0.2704 0.0192 0.0086 0.0086 0.0057 0.0004 0.6624 0.6624
0.1930 0.1930 0.4887 0.4887 0.5652 0.5652 0.5597 0.4761 0.4761 0.3543
0.3543 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.08055561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.90051939
PAW double counting = 6246.20717812 -6223.56724977
entropy T*S EENTRO = 0.02818743
eigenvalues EBANDS = -864.00197167
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.28404154 eV
energy without entropy = -65.31222898 energy(sigma->0) = -65.29343735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.1099492E+01 (-0.5777546E-01)
number of electron 97.0000002 magnetization 22.0115429
augmentation part 1.1465937 magnetization 3.1198359
Broyden mixing:
rms(total) = 0.49846E+00 rms(broyden)= 0.49843E+00
rms(prec ) = 0.56708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
1.3451 1.3451 1.5516 1.5516 1.7255 1.7255 1.1937 1.1937 0.9619 0.9619
0.3100 0.6912 0.6912 0.1420 0.1420 0.8569 0.8569 0.6696 0.6696 0.7621
0.7621 0.4068 0.4068 0.0191 0.0010 0.0010 0.0167 0.0167 0.1744 0.1744
0.3465 0.3465 0.7071 0.6564 0.6564 0.5119 0.5119 0.3583 0.3583 0.5435
0.5435 0.5422 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.40464528
Ewald energy TEWEN = -220.97800474
-Hartree energ DENC = -2696.43851996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.83546690
PAW double counting = 6241.79551908 -6219.14852007
entropy T*S EENTRO = 0.02806085
eigenvalues EBANDS = -863.48640665
atomic energy EATOM = 3407.80321003
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.18454927 eV
energy without entropy = -64.21261012 energy(sigma->0) = -64.19390289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
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| 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!!! <---- |
| |
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