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 2024.09.12 18:30:28
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.555 0.179 0.914-
2 0.640 0.502 0.950-
3 0.262 0.652 0.491-
4 0.745 0.741 0.829-
5 0.360 0.143 0.733-
6 0.578 0.322 0.588-
7 0.439 0.753 0.267-
8 0.300 0.106 0.935-
9 0.047 0.260 0.276-
10 0.438 0.126 0.495-
11 0.984 0.806 0.373-
12 0.633 0.794 0.873- 24 0.51
13 0.226 0.429 0.415-
14 0.051 0.388 0.168-
15 0.087 0.671 0.061-
16 0.877 0.104 0.233-
17 0.227 0.483 0.328-
18 0.544 0.823 0.585-
19 0.981 0.294 0.656-
20 0.389 0.982 0.007-
21 0.233 0.308 0.691-
22 0.911 0.059 0.275-
23 0.141 0.132 0.781-
24 0.657 0.803 0.868- 12 0.51
25 0.309 0.799 0.056-
26 0.690 0.833 0.422-
27 0.493 0.494 0.064-
28 0.772 0.979 0.887-
29 0.261 0.655 0.676-
30 0.783 0.428 0.032-
31 0.818 0.552 0.871-
32 0.102 0.215 0.884-
33 0.401 0.238 0.891-
34 0.831 0.962 0.608-
35 0.629 0.553 0.655-
36 0.998 0.059 0.227-
-----------------------------------------------------------------------------
| |
| 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 = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.555423050 0.178776220 0.913678730
0.640043090 0.502488520 0.950038570
0.262367520 0.652172480 0.490856970
0.744942140 0.740959720 0.829449130
0.360285520 0.143211400 0.733267670
0.577723330 0.322385970 0.588313590
0.438976010 0.752928500 0.267029760
0.300143550 0.105797980 0.935095940
0.046528080 0.259760190 0.275863640
0.438134180 0.125942060 0.494854900
0.984115430 0.805823880 0.373415430
0.632900420 0.794296480 0.872785170
0.225578080 0.429074350 0.415319740
0.050818460 0.388229780 0.168493340
0.086600430 0.670854350 0.061328580
0.877305680 0.104321740 0.232693220
0.226776090 0.483364800 0.328113810
0.544448970 0.822511100 0.584927940
0.981319490 0.293932140 0.656392690
0.388550520 0.981951780 0.006817820
0.233448830 0.307979880 0.691040230
0.910873810 0.058684300 0.274810220
0.140848170 0.131946800 0.780728180
0.657229510 0.802895920 0.867836960
0.308693610 0.799121610 0.055700590
0.689597350 0.832506650 0.422180440
0.493210320 0.493600980 0.063819320
0.772255030 0.978838990 0.886570600
0.260681630 0.655498930 0.676299390
0.782753040 0.427849830 0.032018100
0.817746160 0.552033540 0.871495700
0.101523580 0.215279910 0.883595320
0.401429740 0.237642060 0.890839510
0.830621690 0.961737870 0.608135020
0.628941460 0.553117960 0.655155730
0.997760520 0.059420350 0.227258390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.55542305 0.17877622 0.91367873
0.64004309 0.50248852 0.95003857
0.26236752 0.65217248 0.49085697
0.74494214 0.74095972 0.82944913
0.36028552 0.14321140 0.73326767
0.57772333 0.32238597 0.58831359
0.43897601 0.75292850 0.26702976
0.30014355 0.10579798 0.93509594
0.04652808 0.25976019 0.27586364
0.43813418 0.12594206 0.49485490
0.98411543 0.80582388 0.37341543
0.63290042 0.79429648 0.87278517
0.22557808 0.42907435 0.41531974
0.05081846 0.38822978 0.16849334
0.08660043 0.67085435 0.06132858
0.87730568 0.10432174 0.23269322
0.22677609 0.48336480 0.32811381
0.54444897 0.82251110 0.58492794
0.98131949 0.29393214 0.65639269
0.38855052 0.98195178 0.00681782
0.23344883 0.30797988 0.69104023
0.91087381 0.05868430 0.27481022
0.14084817 0.13194680 0.78072818
0.65722951 0.80289592 0.86783696
0.30869361 0.79912161 0.05570059
0.68959735 0.83250665 0.42218044
0.49321032 0.49360098 0.06381932
0.77225503 0.97883899 0.88657060
0.26068163 0.65549893 0.67629939
0.78275304 0.42784983 0.03201810
0.81774616 0.55203354 0.87149570
0.10152358 0.21527991 0.88359532
0.40142974 0.23764206 0.89083951
0.83062169 0.96173787 0.60813502
0.62894146 0.55311796 0.65515573
0.99776052 0.05942035 0.22725839
position of ions in cartesian coordinates (Angst):
11.10846100 2.68164330 13.70518095
12.80086180 7.53732780 14.25057855
5.24735040 9.78258720 7.36285455
14.89884280 11.11439580 12.44173695
7.20571040 2.14817100 10.99901505
11.55446660 4.83578955 8.82470385
8.77952020 11.29392750 4.00544640
6.00287100 1.58696970 14.02643910
0.93056160 3.89640285 4.13795460
8.76268360 1.88913090 7.42282350
19.68230860 12.08735820 5.60123145
12.65800840 11.91444720 13.09177755
4.51156160 6.43611525 6.22979610
1.01636920 5.82344670 2.52740010
1.73200860 10.06281525 0.91992870
17.54611360 1.56482610 3.49039830
4.53552180 7.25047200 4.92170715
10.88897940 12.33766650 8.77391910
19.62638980 4.40898210 9.84589035
7.77101040 14.72927670 0.10226730
4.66897660 4.61969820 10.36560345
18.21747620 0.88026450 4.12215330
2.81696340 1.97920200 11.71092270
13.14459020 12.04343880 13.01755440
6.17387220 11.98682415 0.83550885
13.79194700 12.48759975 6.33270660
9.86420640 7.40401470 0.95728980
15.44510060 14.68258485 13.29855900
5.21363260 9.83248395 10.14449085
15.65506080 6.41774745 0.48027150
16.35492320 8.28050310 13.07243550
2.03047160 3.22919865 13.25392980
8.02859480 3.56463090 13.36259265
16.61243380 14.42606805 9.12202530
12.57882920 8.29676940 9.82733595
19.95521040 0.89130525 3.40887585
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1277134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4075. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2539
Maximum index for augmentation-charges 2241 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) : 0.5319703E+03 (-0.1843998E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2265.73674255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.93777744
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00528887
eigenvalues EBANDS = -363.15106451
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.97028228 eV
energy without entropy = 531.97557116 energy(sigma->0) = 531.97204524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.3756463E+03 (-0.3534416E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2265.73674255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.93777744
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00588952
eigenvalues EBANDS = -738.79678305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.32396309 eV
energy without entropy = 156.32985261 energy(sigma->0) = 156.32592626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1868730E+03 (-0.1650388E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2265.73674255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.93777744
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.11876749
eigenvalues EBANDS = -925.55688571
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.54901754 eV
energy without entropy = -30.43025005 energy(sigma->0) = -30.50942838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.2213406E+02 (-0.2019458E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2265.73674255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.93777744
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.16972941
eigenvalues EBANDS = -947.63998105
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.68307479 eV
energy without entropy = -52.51334538 energy(sigma->0) = -52.62649832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.6344771E+00 (-0.6279978E+00)
number of electron 87.0000038 magnetization 34.1220739
augmentation part 3.7148435 magnetization 11.7855444
Broyden mixing:
rms(total) = 0.41757E+01 rms(broyden)= 0.41737E+01
rms(prec ) = 0.50449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2265.73674255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.93777744
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.17874070
eigenvalues EBANDS = -948.26544681
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.31755185 eV
energy without entropy = -53.13881115 energy(sigma->0) = -53.25797162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.1034348E+03 (-0.2835205E+02)
number of electron 87.0000011 magnetization 33.5368440
augmentation part -0.3175464 magnetization 12.5679223
Broyden mixing:
rms(total) = 0.81649E+01 rms(broyden)= 0.81607E+01
rms(prec ) = 0.99771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2503.77759969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.35877531
PAW double counting = 3104.32298754 -3082.84871485
entropy T*S EENTRO = -0.04127227
eigenvalues EBANDS = -868.96174708
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.75233106 eV
energy without entropy = -156.71105880 energy(sigma->0) = -156.73857364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1485998E+03 (-0.9010369E+01)
number of electron 87.0000041 magnetization 33.1148856
augmentation part 2.6245632 magnetization 10.5931540
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.47311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
0.4630 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2376.36132748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.58680171
PAW double counting = 2898.54642888 -2876.37509459
entropy T*S EENTRO = 0.04878376
eigenvalues EBANDS = -836.79337430
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.15254205 eV
energy without entropy = -8.20132581 energy(sigma->0) = -8.16880330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.1787053E+02 (-0.2326002E+01)
number of electron 87.0000030 magnetization 33.1504173
augmentation part 1.4206326 magnetization 2.3821080
Broyden mixing:
rms(total) = 0.45002E+01 rms(broyden)= 0.44981E+01
rms(prec ) = 0.54183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2564
0.3253 0.3253 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2378.61038873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.93718710
PAW double counting = 2903.04431697 -2881.21360357
entropy T*S EENTRO = -0.20490126
eigenvalues EBANDS = -812.42986277
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.71798773 eV
energy without entropy = 9.92288898 energy(sigma->0) = 9.78628815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.3934504E+00 (-0.2062185E+01)
number of electron 87.0000053 magnetization 33.2154731
augmentation part 1.8888410 magnetization -1.0192665
Broyden mixing:
rms(total) = 0.38957E+01 rms(broyden)= 0.38928E+01
rms(prec ) = 0.45111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2080
0.3146 0.3146 0.1567 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2376.51184537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.32505262
PAW double counting = 2902.43164264 -2880.55060680
entropy T*S EENTRO = -0.07669640
eigenvalues EBANDS = -812.48824936
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.32453731 eV
energy without entropy = 9.40123371 energy(sigma->0) = 9.35010278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1154070E+01 (-0.1162094E+01)
number of electron 87.0000023 magnetization 33.3094998
augmentation part 1.9029504 magnetization -2.6849261
Broyden mixing:
rms(total) = 0.36347E+01 rms(broyden)= 0.36330E+01
rms(prec ) = 0.40765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1699
0.2864 0.2864 0.1625 0.0571 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2375.88435454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.26103270
PAW double counting = 2902.77242790 -2880.85032668
entropy T*S EENTRO = -0.10042648
eigenvalues EBANDS = -812.22312584
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.17046704 eV
energy without entropy = 8.27089352 energy(sigma->0) = 8.20394253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2779768E+01 (-0.2606593E+00)
number of electron 87.0000050 magnetization 33.4767021
augmentation part 1.6277274 magnetization -4.4058497
Broyden mixing:
rms(total) = 0.40098E+01 rms(broyden)= 0.40068E+01
rms(prec ) = 0.44878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1693
0.2777 0.2777 0.1816 0.1816 0.0611 0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2375.48597207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.90875568
PAW double counting = 2903.11190878 -2881.14905739
entropy T*S EENTRO = 0.07116476
eigenvalues EBANDS = -813.26134054
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.39069919 eV
energy without entropy = 5.31953443 energy(sigma->0) = 5.36697760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.8315098E+01 (-0.1119954E+01)
number of electron 87.0000040 magnetization 33.6233132
augmentation part 1.7599923 magnetization -3.6915422
Broyden mixing:
rms(total) = 0.38431E+01 rms(broyden)= 0.38407E+01
rms(prec ) = 0.43639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1626
0.3280 0.2135 0.2135 0.2407 0.0676 0.0374 0.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.58137150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.50381695
PAW double counting = 2900.00983055 -2877.99082891
entropy T*S EENTRO = -0.04338954
eigenvalues EBANDS = -820.01769672
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.92439919 eV
energy without entropy = -2.88100965 energy(sigma->0) = -2.90993601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1958730E+01 (-0.1888661E+00)
number of electron 87.0000050 magnetization 33.6417312
augmentation part 1.9683885 magnetization -2.8992188
Broyden mixing:
rms(total) = 0.33461E+01 rms(broyden)= 0.33450E+01
rms(prec ) = 0.37685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1545
0.3310 0.2125 0.2125 0.2375 0.0743 0.0743 0.0501 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.80189347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.32494568
PAW double counting = 2898.03325308 -2875.99384362
entropy T*S EENTRO = -0.02115452
eigenvalues EBANDS = -821.61967609
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.88312896 eV
energy without entropy = -4.86197444 energy(sigma->0) = -4.87607745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.2377297E+00 (-0.7164365E-02)
number of electron 87.0000050 magnetization 33.5296508
augmentation part 1.9438505 magnetization -3.3653651
Broyden mixing:
rms(total) = 0.33676E+01 rms(broyden)= 0.33676E+01
rms(prec ) = 0.37942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1885
0.3519 0.2850 0.2850 0.2349 0.2352 0.1071 0.1071 0.0451 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.35249444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.23788428
PAW double counting = 2898.96984006 -2876.93703151
entropy T*S EENTRO = -0.00481390
eigenvalues EBANDS = -821.22948313
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.12085866 eV
energy without entropy = -5.11604476 energy(sigma->0) = -5.11925403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1148412E+01 (-0.3550980E-01)
number of electron 87.0000042 magnetization 33.5386569
augmentation part 1.8633949 magnetization -3.7491030
Broyden mixing:
rms(total) = 0.36666E+01 rms(broyden)= 0.36661E+01
rms(prec ) = 0.41287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1722
0.3586 0.2805 0.2805 0.2324 0.1302 0.1302 0.1232 0.0965 0.0450 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.70754451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.71472477
PAW double counting = 2898.12301445 -2876.09419574
entropy T*S EENTRO = -0.00395726
eigenvalues EBANDS = -821.19972787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.97244619 eV
energy without entropy = -3.96848893 energy(sigma->0) = -3.97112710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2575134E+00 (-0.3426539E-02)
number of electron 87.0000043 magnetization 33.5728255
augmentation part 1.8737446 magnetization -3.4120053
Broyden mixing:
rms(total) = 0.36442E+01 rms(broyden)= 0.36442E+01
rms(prec ) = 0.41153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2118
0.3384 0.3384 0.3115 0.3115 0.3449 0.2218 0.1441 0.1441 0.0852 0.0449
0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.77508341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.58294969
PAW double counting = 2898.19932474 -2876.17289016
entropy T*S EENTRO = -0.02171543
eigenvalues EBANDS = -821.23778502
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.22995962 eV
energy without entropy = -4.20824419 energy(sigma->0) = -4.22272114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.1770083E+00 (-0.4526010E-01)
number of electron 87.0000044 magnetization 33.7017836
augmentation part 1.8078722 magnetization -4.2893903
Broyden mixing:
rms(total) = 0.37442E+01 rms(broyden)= 0.37440E+01
rms(prec ) = 0.41634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
0.4453 0.4453 0.3377 0.3377 0.3422 0.2577 0.1460 0.1460 0.1184 0.0875
0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.63104123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.35392926
PAW double counting = 2898.66984214 -2876.63623379
entropy T*S EENTRO = 0.08110183
eigenvalues EBANDS = -821.08578953
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.05295135 eV
energy without entropy = -4.13405318 energy(sigma->0) = -4.07998529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1390976E+01 (-0.6110206E-01)
number of electron 87.0000053 magnetization 33.6958298
augmentation part 1.8719030 magnetization -4.1676882
Broyden mixing:
rms(total) = 0.36478E+01 rms(broyden)= 0.36474E+01
rms(prec ) = 0.40637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2309
0.4843 0.4843 0.3381 0.3381 0.3524 0.2253 0.1564 0.1564 0.1450 0.1450
0.0860 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.34992887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.93189641
PAW double counting = 2900.62339935 -2878.59464058
entropy T*S EENTRO = 0.13532531
eigenvalues EBANDS = -821.38521922
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.44392763 eV
energy without entropy = -5.57925294 energy(sigma->0) = -5.48903607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) : 0.7181497E-01 (-0.2808477E-02)
number of electron 87.0000053 magnetization 33.8862566
augmentation part 1.8817785 magnetization -3.9781324
Broyden mixing:
rms(total) = 0.36515E+01 rms(broyden)= 0.36515E+01
rms(prec ) = 0.40659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2819
0.6388 0.6388 0.3805 0.3805 0.3071 0.3071 0.3176 0.3176 0.1777 0.1777
0.1273 0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.71851814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.93518438
PAW double counting = 2899.43112324 -2877.39728490
entropy T*S EENTRO = 0.13653590
eigenvalues EBANDS = -821.95439311
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.37211266 eV
energy without entropy = -5.50864856 energy(sigma->0) = -5.41762463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.2409772E+01 (-0.3846579E-01)
number of electron 87.0000047 magnetization 33.9099388
augmentation part 1.8320007 magnetization -3.5380362
Broyden mixing:
rms(total) = 0.35822E+01 rms(broyden)= 0.35817E+01
rms(prec ) = 0.40361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
0.6759 0.6759 0.3850 0.3850 0.3223 0.3223 0.3068 0.2411 0.2411 0.1794
0.1794 0.1285 0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2374.50006657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.79406372
PAW double counting = 2899.78789168 -2877.76014061
entropy T*S EENTRO = 0.14981046
eigenvalues EBANDS = -821.44868368
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.78188502 eV
energy without entropy = -7.93169548 energy(sigma->0) = -7.83182184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1309229E+00 (-0.5679685E-02)
number of electron 87.0000046 magnetization 33.8764172
augmentation part 1.8191295 magnetization -3.5199104
Broyden mixing:
rms(total) = 0.35288E+01 rms(broyden)= 0.35287E+01
rms(prec ) = 0.39738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2698
0.6747 0.6747 0.3899 0.3899 0.3285 0.3285 0.3219 0.2481 0.2481 0.1823
0.1823 0.1281 0.0864 0.0449 0.0449 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2374.57361080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.64846668
PAW double counting = 2900.03281455 -2878.00215499
entropy T*S EENTRO = 0.12067187
eigenvalues EBANDS = -821.33423518
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.91280789 eV
energy without entropy = -8.03347976 energy(sigma->0) = -7.95303185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.1615353E+00 (-0.1000061E+00)
number of electron 87.0000046 magnetization 33.7810194
augmentation part 1.7872331 magnetization -2.9067381
Broyden mixing:
rms(total) = 0.34062E+01 rms(broyden)= 0.34059E+01
rms(prec ) = 0.38154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2877
0.6479 0.6479 0.4043 0.4043 0.3432 0.3432 0.2542 0.2542 0.3438 0.2878
0.2878 0.1840 0.1840 0.1278 0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2374.76517226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.73797141
PAW double counting = 2900.81900275 -2878.80149174
entropy T*S EENTRO = 0.04875234
eigenvalues EBANDS = -820.98557507
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.75127260 eV
energy without entropy = -7.80002494 energy(sigma->0) = -7.76752338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2448146E+00 (-0.1796339E-01)
number of electron 87.0000050 magnetization 33.7642652
augmentation part 1.8455213 magnetization -2.3401659
Broyden mixing:
rms(total) = 0.35136E+01 rms(broyden)= 0.35134E+01
rms(prec ) = 0.39551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3056
0.6424 0.6424 0.4167 0.4167 0.3477 0.3477 0.3625 0.3625 0.3471 0.3471
0.2981 0.2981 0.1841 0.1841 0.1277 0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.57974725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.83689330
PAW double counting = 2899.33299136 -2877.30912270
entropy T*S EENTRO = 0.09302993
eigenvalues EBANDS = -822.07574262
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.50645800 eV
energy without entropy = -7.59948793 energy(sigma->0) = -7.53746798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1576451E+00 (-0.1831912E-02)
number of electron 87.0000050 magnetization 33.6595084
augmentation part 1.8462020 magnetization -2.4634053
Broyden mixing:
rms(total) = 0.35208E+01 rms(broyden)= 0.35208E+01
rms(prec ) = 0.39619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
0.5736 0.5736 0.5383 0.5383 0.4388 0.4388 0.3981 0.3981 0.3447 0.3447
0.3642 0.3279 0.3279 0.1840 0.1840 0.1277 0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.67118197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.91243546
PAW double counting = 2899.57867967 -2877.55694079
entropy T*S EENTRO = 0.09943320
eigenvalues EBANDS = -821.90647848
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.34881294 eV
energy without entropy = -7.44824614 energy(sigma->0) = -7.38195734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) : 0.6833455E+00 (-0.4823571E-02)
number of electron 87.0000049 magnetization 34.0839672
augmentation part 1.8409595 magnetization -2.2852513
Broyden mixing:
rms(total) = 0.35581E+01 rms(broyden)= 0.35580E+01
rms(prec ) = 0.39951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3494
0.7081 0.7081 0.4446 0.4231 0.4231 0.4669 0.4669 0.4189 0.4189 0.4009
0.3709 0.3709 0.3473 0.3473 0.1840 0.1840 0.1277 0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.76852043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.24752071
PAW double counting = 2901.28219705 -2879.26513730
entropy T*S EENTRO = 0.08955867
eigenvalues EBANDS = -821.44632608
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.66546740 eV
energy without entropy = -6.75502607 energy(sigma->0) = -6.69532029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.2134356E+01 (-0.7414044E-01)
number of electron 87.0000042 magnetization 34.3008302
augmentation part 1.6938429 magnetization -3.5965721
Broyden mixing:
rms(total) = 0.33185E+01 rms(broyden)= 0.33178E+01
rms(prec ) = 0.37072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3715
0.7963 0.7963 0.5274 0.4759 0.4759 0.5035 0.5035 0.4294 0.4294 0.3935
0.3935 0.3746 0.3746 0.3275 0.3275 0.1840 0.1840 0.1277 0.0864 0.0449
0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2375.72839128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.09013179
PAW double counting = 2901.74560613 -2879.71245765
entropy T*S EENTRO = -0.02010462
eigenvalues EBANDS = -820.36984798
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.79982363 eV
energy without entropy = -8.77971902 energy(sigma->0) = -8.79312209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1626346E+01 (-0.8590433E-01)
number of electron 87.0000041 magnetization 34.2703330
augmentation part 1.7423347 magnetization -2.8485982
Broyden mixing:
rms(total) = 0.30388E+01 rms(broyden)= 0.30379E+01
rms(prec ) = 0.33803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
0.7773 0.7773 0.4968 0.4663 0.4663 0.5030 0.5030 0.4343 0.4343 0.4051
0.4051 0.3920 0.3920 0.3310 0.3310 0.1840 0.1840 0.1277 0.0864 0.0449
0.0449 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.65879494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.91796407
PAW double counting = 2898.24129697 -2876.15414772
entropy T*S EENTRO = -0.00576177
eigenvalues EBANDS = -823.96196582
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.42616923 eV
energy without entropy = -10.42040746 energy(sigma->0) = -10.42424864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.7440001E-01 (-0.1595700E-01)
number of electron 87.0000042 magnetization 34.4477428
augmentation part 1.7534256 magnetization -2.6970438
Broyden mixing:
rms(total) = 0.30297E+01 rms(broyden)= 0.30297E+01
rms(prec ) = 0.33607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
0.8044 0.8044 0.4625 0.4625 0.5239 0.5239 0.4605 0.4605 0.4356 0.4356
0.4048 0.4048 0.3663 0.3663 0.3284 0.3284 0.2858 0.1840 0.1840 0.1277
0.0864 0.0449 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.63627741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.90294289
PAW double counting = 2898.61761429 -2876.53207392
entropy T*S EENTRO = 0.00562527
eigenvalues EBANDS = -823.90484033
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.35176923 eV
energy without entropy = -10.35739450 energy(sigma->0) = -10.35364432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.1598374E+01 (-0.7376409E-01)
number of electron 87.0000047 magnetization 34.4586582
augmentation part 1.5775264 magnetization -2.8201805
Broyden mixing:
rms(total) = 0.29337E+01 rms(broyden)= 0.29324E+01
rms(prec ) = 0.33246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
0.8093 0.8093 0.5039 0.5242 0.5242 0.4609 0.4609 0.4329 0.4329 0.4144
0.4144 0.3839 0.3839 0.3306 0.3306 0.2802 0.1840 0.1840 0.1277 0.0864
0.0449 0.0449 0.2410 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.80554449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.49686012
PAW double counting = 2899.36217002 -2877.26145591
entropy T*S EENTRO = -0.14263743
eigenvalues EBANDS = -823.79477553
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.95014325 eV
energy without entropy = -11.80750582 energy(sigma->0) = -11.90259744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.5189613E-01 (-0.1837029E-01)
number of electron 87.0000050 magnetization 34.7082402
augmentation part 1.5376136 magnetization -2.4167511
Broyden mixing:
rms(total) = 0.31192E+01 rms(broyden)= 0.31189E+01
rms(prec ) = 0.35720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3556
0.7964 0.7964 0.4543 0.4543 0.4398 0.4398 0.4802 0.4802 0.4064 0.4064
0.4183 0.4183 0.4076 0.4076 0.3329 0.3329 0.2732 0.2732 0.1840 0.1840
0.0449 0.0449 0.0864 0.1277 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.88625151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.63506057
PAW double counting = 2898.84868517 -2876.75152409
entropy T*S EENTRO = -0.14447153
eigenvalues EBANDS = -823.79498571
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.89824712 eV
energy without entropy = -11.75377559 energy(sigma->0) = -11.85008994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) :-0.4271950E+01 (-0.5034043E+00)
number of electron 87.0000056 magnetization 34.7263293
augmentation part 1.5547519 magnetization -1.0061691
Broyden mixing:
rms(total) = 0.32189E+01 rms(broyden)= 0.32177E+01
rms(prec ) = 0.37721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3518
0.7906 0.7906 0.4719 0.4719 0.4168 0.4168 0.4596 0.4596 0.3686 0.3686
0.4057 0.4057 0.4217 0.4217 0.3989 0.3989 0.3322 0.3322 0.2635 0.1840
0.1840 0.1277 0.0449 0.0449 0.0864 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.50273887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.40792129
PAW double counting = 2894.23570356 -2872.12648749
entropy T*S EENTRO = -0.09523679
eigenvalues EBANDS = -827.28459880
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.17019713 eV
energy without entropy = -16.07496034 energy(sigma->0) = -16.13845153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.3072277E+00 (-0.2171359E-01)
number of electron 87.0000057 magnetization 34.9336996
augmentation part 1.5498831 magnetization -0.1164497
Broyden mixing:
rms(total) = 0.32861E+01 rms(broyden)= 0.32859E+01
rms(prec ) = 0.38553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
0.7920 0.7920 0.4736 0.4736 0.4399 0.4399 0.4190 0.4583 0.4583 0.3243
0.3243 0.4136 0.4136 0.4262 0.4262 0.4030 0.4030 0.3340 0.3340 0.3184
0.1840 0.1840 0.1277 0.0864 0.0449 0.0449 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.43393492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.51921563
PAW double counting = 2893.84986958 -2871.73437212
entropy T*S EENTRO = -0.03750867
eigenvalues EBANDS = -827.83593435
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.47742487 eV
energy without entropy = -16.43991621 energy(sigma->0) = -16.46492198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.1406830E+01 (-0.1171907E+00)
number of electron 87.0000063 magnetization 34.9234889
augmentation part 1.4986129 magnetization -1.2101057
Broyden mixing:
rms(total) = 0.34414E+01 rms(broyden)= 0.34407E+01
rms(prec ) = 0.40637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
0.8184 0.8184 0.4711 0.4416 0.4416 0.4560 0.4560 0.4490 0.4490 0.4172
0.4172 0.4354 0.4354 0.4076 0.4076 0.3803 0.3351 0.3351 0.3054 0.2463
0.2463 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.89276655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.51321999
PAW double counting = 2891.99514074 -2869.85629393
entropy T*S EENTRO = -0.00675225
eigenvalues EBANDS = -828.83204305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.88425507 eV
energy without entropy = -17.87750282 energy(sigma->0) = -17.88200432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.7797443E+00 (-0.7506135E-01)
number of electron 87.0000062 magnetization 35.7568772
augmentation part 1.4437527 magnetization 0.6971697
Broyden mixing:
rms(total) = 0.35794E+01 rms(broyden)= 0.35789E+01
rms(prec ) = 0.42789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
0.9107 0.9107 0.5381 0.5408 0.5408 0.4701 0.4701 0.4391 0.4391 0.4383
0.4383 0.4521 0.4521 0.4279 0.4279 0.3761 0.3370 0.3370 0.2997 0.2997
0.2924 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.1524 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.80938531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.14845578
PAW double counting = 2891.40509659 -2869.27141560
entropy T*S EENTRO = -0.03778427
eigenvalues EBANDS = -829.29420659
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.66399942 eV
energy without entropy = -18.62621515 energy(sigma->0) = -18.65140466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.3498622E+01 (-0.1017807E+01)
number of electron 87.0000063 magnetization 36.0232013
augmentation part 1.2887304 magnetization 0.5476663
Broyden mixing:
rms(total) = 0.36125E+01 rms(broyden)= 0.36100E+01
rms(prec ) = 0.43989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3693
0.9397 0.9397 0.5418 0.5782 0.5782 0.4716 0.4716 0.4421 0.4421 0.4113
0.4113 0.4479 0.4479 0.3046 0.3046 0.2951 0.4208 0.4208 0.3935 0.3371
0.3371 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.1736 0.1736 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2374.20931172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.82025740
PAW double counting = 2882.72862732 -2860.47143491
entropy T*S EENTRO = -0.08079320
eigenvalues EBANDS = -832.14520631
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.16262145 eV
energy without entropy = -22.08182825 energy(sigma->0) = -22.13569038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.1808900E+00 (-0.3152899E+00)
number of electron 87.0000062 magnetization 36.0478021
augmentation part 1.4608245 magnetization 0.7251332
Broyden mixing:
rms(total) = 0.32455E+01 rms(broyden)= 0.32450E+01
rms(prec ) = 0.39494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3704
0.9610 0.9610 0.5555 0.6069 0.6069 0.4752 0.4752 0.3121 0.3121 0.2857
0.4369 0.4369 0.3856 0.3856 0.4276 0.4276 0.4044 0.4044 0.3825 0.3350
0.3350 0.3044 0.3044 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.1641
0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.85470526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.64241893
PAW double counting = 2883.41040001 -2861.12076567
entropy T*S EENTRO = -0.08139105
eigenvalues EBANDS = -832.53470842
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.34351149 eV
energy without entropy = -22.26212043 energy(sigma->0) = -22.31638114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4787147E-01 (-0.2142976E+00)
number of electron 87.0000057 magnetization 36.1973257
augmentation part 1.5676865 magnetization 0.1125958
Broyden mixing:
rms(total) = 0.27679E+01 rms(broyden)= 0.27664E+01
rms(prec ) = 0.33037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
0.9650 0.9650 0.5576 0.6085 0.6085 0.4759 0.4759 0.4438 0.4438 0.3124
0.3124 0.2840 0.4275 0.4275 0.3716 0.3716 0.4077 0.4077 0.3870 0.3353
0.3353 0.3095 0.3095 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.1570
0.1232 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2374.30802113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.97412031
PAW double counting = 2886.43823935 -2864.15854009
entropy T*S EENTRO = -0.09698666
eigenvalues EBANDS = -831.33969178
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.29564002 eV
energy without entropy = -22.19865336 energy(sigma->0) = -22.26331113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.6618733E+00 (-0.2670258E+00)
number of electron 87.0000057 magnetization 36.2927249
augmentation part 1.6565850 magnetization 1.0159462
Broyden mixing:
rms(total) = 0.26618E+01 rms(broyden)= 0.26608E+01
rms(prec ) = 0.31679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
0.9740 0.9740 0.5573 0.6000 0.6000 0.4758 0.4758 0.4460 0.4460 0.4242
0.4242 0.4346 0.4346 0.3144 0.3144 0.2853 0.4059 0.4059 0.3769 0.3360
0.3360 0.2816 0.2816 0.2808 0.2808 0.1840 0.1840 0.0449 0.0449 0.0864
0.1277 0.1808 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.80340910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.54303615
PAW double counting = 2882.45355871 -2860.14604068
entropy T*S EENTRO = -0.03803985
eigenvalues EBANDS = -831.83811190
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.63376669 eV
energy without entropy = -21.59572684 energy(sigma->0) = -21.62108674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.1004730E+01 (-0.1177899E+00)
number of electron 87.0000056 magnetization 36.2961764
augmentation part 1.7098671 magnetization 0.5244201
Broyden mixing:
rms(total) = 0.25061E+01 rms(broyden)= 0.25054E+01
rms(prec ) = 0.29847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3645
0.9726 0.9726 0.5569 0.6113 0.6113 0.4763 0.4763 0.4560 0.4560 0.4253
0.4253 0.4361 0.4361 0.3141 0.3141 0.2858 0.4083 0.4083 0.3661 0.3376
0.3376 0.2990 0.2990 0.2846 0.2846 0.1840 0.1840 0.0449 0.0449 0.0864
0.1277 0.1894 0.1568 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.61742191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.32517098
PAW double counting = 2876.74291776 -2854.40459219
entropy T*S EENTRO = 0.02246451
eigenvalues EBANDS = -831.89281629
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.62903717 eV
energy without entropy = -20.65150168 energy(sigma->0) = -20.63652534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.1729601E-02 (-0.6142730E-02)
number of electron 87.0000056 magnetization 36.3486665
augmentation part 1.7186225 magnetization 0.5671463
Broyden mixing:
rms(total) = 0.24870E+01 rms(broyden)= 0.24870E+01
rms(prec ) = 0.29627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
0.9590 0.9590 0.6480 0.6480 0.5357 0.5357 0.4778 0.4778 0.4800 0.4800
0.4556 0.4556 0.4377 0.4377 0.3153 0.3153 0.2821 0.3406 0.3406 0.4145
0.4145 0.4018 0.3618 0.3618 0.3354 0.3354 0.1840 0.1840 0.0449 0.0449
0.0864 0.1277 0.1972 0.1972 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2373.86083517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.44918337
PAW double counting = 2877.38758124 -2855.05333078
entropy T*S EENTRO = 0.02250782
eigenvalues EBANDS = -831.77111322
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.63076677 eV
energy without entropy = -20.65327459 energy(sigma->0) = -20.63826938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1760941E+00 (-0.1695098E+00)
number of electron 87.0000056 magnetization 36.5094765
augmentation part 1.6920624 magnetization 0.2133238
Broyden mixing:
rms(total) = 0.25125E+01 rms(broyden)= 0.25123E+01
rms(prec ) = 0.29960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4023
0.9554 0.9554 0.7504 0.7155 0.7155 0.5947 0.4792 0.4792 0.5260 0.5260
0.4799 0.4799 0.3155 0.3155 0.2826 0.3514 0.3514 0.4284 0.4284 0.4191
0.4191 0.4239 0.4239 0.3942 0.3942 0.3369 0.3369 0.1840 0.1840 0.0449
0.0449 0.0864 0.1277 0.2054 0.2054 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.27811650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.41225952
PAW double counting = 2874.39285109 -2852.01914604
entropy T*S EENTRO = 0.00416675
eigenvalues EBANDS = -833.51411562
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.80686083 eV
energy without entropy = -20.81102758 energy(sigma->0) = -20.80824975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.9154263E+00 (-0.1028583E+01)
number of electron 87.0000057 magnetization 36.6456309
augmentation part 1.6667368 magnetization 0.2103301
Broyden mixing:
rms(total) = 0.26978E+01 rms(broyden)= 0.26950E+01
rms(prec ) = 0.32680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4137
1.0190 1.0190 0.7953 0.7531 0.7531 0.5859 0.5747 0.5747 0.4787 0.4787
0.4735 0.4735 0.3157 0.3157 0.2828 0.4626 0.4626 0.4362 0.4362 0.3488
0.3488 0.4285 0.4285 0.4176 0.3831 0.3831 0.3371 0.3371 0.1840 0.1840
0.0449 0.0449 0.0864 0.1277 0.2035 0.2035 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2370.41573506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.39551790
PAW double counting = 2868.55760211 -2846.14212694
entropy T*S EENTRO = 0.01528716
eigenvalues EBANDS = -837.32807232
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.72228718 eV
energy without entropy = -21.73757434 energy(sigma->0) = -21.72738290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.2913292E+01 (-0.4719936E+00)
number of electron 87.0000049 magnetization 37.6760462
augmentation part 1.6723210 magnetization 0.9226950
Broyden mixing:
rms(total) = 0.26635E+01 rms(broyden)= 0.26629E+01
rms(prec ) = 0.32275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
1.0667 1.0667 0.8404 0.8030 0.8030 0.5804 0.7433 0.7433 0.4779 0.4779
0.4795 0.4795 0.5259 0.5259 0.3157 0.3157 0.2829 0.3484 0.3484 0.4644
0.4644 0.4379 0.4379 0.4439 0.4439 0.4113 0.4113 0.3369 0.3369 0.1840
0.1840 0.0449 0.0449 0.0864 0.1277 0.2039 0.2039 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2371.28879567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.74554873
PAW double counting = 2877.40516307 -2854.99320343
entropy T*S EENTRO = 0.04296338
eigenvalues EBANDS = -837.74249493
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.63557888 eV
energy without entropy = -24.67854226 energy(sigma->0) = -24.64990000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3037038E+01 (-0.1051004E+01)
number of electron 87.0000028 magnetization 38.3037695
augmentation part 1.4310444 magnetization -0.1505868
Broyden mixing:
rms(total) = 0.27086E+01 rms(broyden)= 0.27066E+01
rms(prec ) = 0.32505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4362
1.0302 1.0302 0.8624 0.8097 0.8097 0.8115 0.8115 0.5792 0.4778 0.4778
0.5246 0.5246 0.4860 0.4860 0.3158 0.3158 0.2829 0.3484 0.3484 0.4452
0.4452 0.4498 0.4498 0.4051 0.4051 0.4064 0.3979 0.3979 0.3370 0.3370
0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.2038 0.2038 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2374.95867925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.87306782
PAW double counting = 2881.14050441 -2858.66715261
entropy T*S EENTRO = -0.03476179
eigenvalues EBANDS = -835.14675971
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.59854115 eV
energy without entropy = -21.56377936 energy(sigma->0) = -21.58695389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1056671E+02 (-0.5911203E+01)
number of electron 87.0000028 magnetization 38.6736448
augmentation part 1.6777325 magnetization -0.3158655
Broyden mixing:
rms(total) = 0.22412E+01 rms(broyden)= 0.22371E+01
rms(prec ) = 0.26399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
1.0341 1.0341 0.8661 0.8151 0.8151 0.7944 0.7944 0.5790 0.4778 0.4778
0.4898 0.4898 0.5112 0.5112 0.3158 0.3158 0.2829 0.3483 0.3483 0.4369
0.4369 0.4386 0.4386 0.4097 0.4097 0.4102 0.4102 0.3372 0.3372 0.3067
0.3067 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.2039 0.2039 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2372.32076329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.68736836
PAW double counting = 2872.37010259 -2849.81619053
entropy T*S EENTRO = -0.00189994
eigenvalues EBANDS = -833.14568633
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.03182918 eV
energy without entropy = -11.02992924 energy(sigma->0) = -11.03119586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3344224E+01 (-0.1169167E+01)
number of electron 87.0000030 magnetization 38.6841272
augmentation part 1.7566169 magnetization 0.2748933
Broyden mixing:
rms(total) = 0.30150E+01 rms(broyden)= 0.30146E+01
rms(prec ) = 0.33123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4191
1.0336 1.0336 0.8661 0.8153 0.8153 0.7945 0.7945 0.5790 0.4778 0.4778
0.4898 0.4898 0.5108 0.5108 0.3158 0.3158 0.2829 0.3483 0.3483 0.4369
0.4369 0.4378 0.4378 0.4105 0.4105 0.4119 0.4119 0.3372 0.3372 0.3015
0.3015 0.1840 0.1840 0.0449 0.0449 0.0864 0.1277 0.2039 0.2039 0.1229
0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2370.81350100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.70757953
PAW double counting = 2858.35507326 -2836.12873519
entropy T*S EENTRO = 0.04167839
eigenvalues EBANDS = -836.04494062
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.68760566 eV
energy without entropy = -7.72928405 energy(sigma->0) = -7.70149846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.3560053E+00 (-0.3703892E-01)
number of electron 87.0000037 magnetization 38.7085048
augmentation part 1.7952135 magnetization 1.9091627
Broyden mixing:
rms(total) = 0.38404E+01 rms(broyden)= 0.38396E+01
rms(prec ) = 0.41397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4085
1.0192 1.0192 0.8656 0.8167 0.8167 0.7991 0.7991 0.5789 0.4778 0.4778
0.4900 0.4900 0.5068 0.5068 0.3158 0.3158 0.2829 0.3482 0.3482 0.4367
0.4367 0.4386 0.4386 0.3969 0.3969 0.3980 0.3980 0.3376 0.3376 0.0449
0.0449 0.2442 0.1840 0.1840 0.0864 0.2035 0.2035 0.1277 0.2043 0.2043
0.1229 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2370.81914964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.95314533
PAW double counting = 2860.43599250 -2838.26789726
entropy T*S EENTRO = 0.03960872
eigenvalues EBANDS = -836.58055064
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.04361100 eV
energy without entropy = -8.08321972 energy(sigma->0) = -8.05681391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1869713E+02 (-0.4006675E+01)
number of electron 87.0000038 magnetization 38.7856673
augmentation part 1.8653820 magnetization 3.5993838
Broyden mixing:
rms(total) = 0.23184E+02 rms(broyden)= 0.23183E+02
rms(prec ) = 0.23266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4067
1.0184 1.0184 0.8667 0.8190 0.8190 0.7860 0.7860 0.5788 0.4778 0.4778
0.4913 0.4913 0.4940 0.4940 0.3158 0.3158 0.2829 0.3481 0.3481 0.4364
0.4364 0.4397 0.4397 0.3968 0.3968 0.3969 0.3969 0.3818 0.3371 0.3371
0.3227 0.3227 0.1840 0.1840 0.0449 0.0449 0.0864 0.2038 0.2038 0.1277
0.1229 0.0068 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2370.92247757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.36813038
PAW double counting = 2858.51943288 -2836.94905100
entropy T*S EENTRO = 0.03074256
eigenvalues EBANDS = -854.98275525
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.74073802 eV
energy without entropy = -26.77148059 energy(sigma->0) = -26.75098554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.1264909E+02 (-0.4539294E+01)
number of electron 87.0000039 magnetization 38.8646165
augmentation part 1.8900656 magnetization 3.2608649
Broyden mixing:
rms(total) = 0.32740E+01 rms(broyden)= 0.32735E+01
rms(prec ) = 0.37783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3986
1.0214 1.0214 0.8671 0.8194 0.8194 0.7806 0.7806 0.5788 0.4778 0.4778
0.4924 0.4924 0.4909 0.4909 0.3158 0.3158 0.2829 0.3481 0.3481 0.4357
0.4357 0.4415 0.4415 0.3956 0.3956 0.3981 0.3981 0.3906 0.3371 0.3371
0.3381 0.3381 0.1840 0.1840 0.2039 0.2039 0.1277 0.0864 0.0449 0.0449
0.1229 0.0171 0.0071 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2371.06968492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.07922896
PAW double counting = 2857.65250167 -2833.61553717
entropy T*S EENTRO = 0.02185707
eigenvalues EBANDS = -846.35525466
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.09164906 eV
energy without entropy = -14.11350613 energy(sigma->0) = -14.09893475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1619611E+04 (-0.8373762E+03)
number of electron 87.0000021 magnetization 38.8072542
augmentation part 1.7742057 magnetization 4.1606161
Broyden mixing:
rms(total) = 0.65176E+03 rms(broyden)= 0.65176E+03
rms(prec ) = 0.65177E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
0.8736 0.7829 0.7829 0.8078 0.6013 0.6013 0.3974 0.6050 0.6050 0.4505
0.4505 0.3053 0.3053 0.2482 0.4960 0.4960 0.3479 0.3479 0.4564 0.4564
0.3780 0.3780 0.4448 0.4448 0.3916 0.3916 0.3190 0.3029 0.3029 0.1506
0.1506 0.1265 0.1265 0.1383 0.0072 0.0072 0.0015 0.0437 0.0437 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2371.16854334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79589203
PAW double counting = 2837.77031952 -2823.94187569
entropy T*S EENTRO = 0.06866636
eigenvalues EBANDS = -2457.42200295
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1633.70230410 eV
energy without entropy = -1633.77097046 energy(sigma->0) = -1633.72519289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.1658950E+04 (-0.3174886E+03)
number of electron 87.0000045 magnetization 39.6214039
augmentation part 2.2818783 magnetization 3.9698245
Broyden mixing:
rms(total) = 0.33599E+01 rms(broyden)= 0.33437E+01
rms(prec ) = 0.36431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3803
0.8753 0.7936 0.7936 0.6522 0.6522 0.6910 0.6910 0.4458 0.5074 0.5074
0.2935 0.2935 0.2736 0.4957 0.4957 0.3331 0.3331 0.5516 0.4855 0.4855
0.3755 0.3755 0.4756 0.4756 0.3980 0.3980 0.3549 0.3549 0.3636 0.3636
0.2025 0.2025 0.0072 0.0072 0.0018 0.0433 0.1007 0.1007 0.1263 0.1263
0.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2371.78920453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.11859070
PAW double counting = 2869.29387888 -2837.37484699
entropy T*S EENTRO = 0.00339943
eigenvalues EBANDS = -825.19927907
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.24777840 eV
energy without entropy = 25.24437896 energy(sigma->0) = 25.24664525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) : 0.4789134E+02 (-0.6289653E+02)
number of electron 87.0000060 magnetization 40.0392976
augmentation part 2.1619682 magnetization -4.1789740
Broyden mixing:
rms(total) = 0.36319E+01 rms(broyden)= 0.36247E+01
rms(prec ) = 0.39437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3961
0.8616 0.8939 0.8939 0.7070 0.7070 0.5021 0.6967 0.6967 0.7326 0.5192
0.5192 0.2912 0.2912 0.2754 0.4921 0.4921 0.3442 0.3442 0.5044 0.5044
0.3818 0.3818 0.4736 0.4736 0.4117 0.4117 0.3942 0.3942 0.3768 0.3768
0.3124 0.1971 0.1971 0.0071 0.0071 0.0018 0.0435 0.0995 0.0995 0.1196
0.1196 0.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2371.81330908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.23342289
PAW double counting = 3277.34704100 -3230.10203365
entropy T*S EENTRO = 0.01372551
eigenvalues EBANDS = -824.73496397
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.13912267 eV
energy without entropy = 73.12539717 energy(sigma->0) = 73.13454751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.5724564E+03 (-0.4680999E+03)
number of electron 86.9999987 magnetization 39.9263099
augmentation part 1.8174155 magnetization 0.8836877
Broyden mixing:
rms(total) = 0.12516E+04 rms(broyden)= 0.12516E+04
rms(prec ) = 0.12516E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
0.8641 0.8961 0.8961 0.7082 0.7082 0.4947 0.7037 0.7037 0.7319 0.5190
0.5190 0.2905 0.2905 0.2737 0.4918 0.4918 0.3441 0.3441 0.5049 0.5049
0.3815 0.3815 0.4734 0.4734 0.4189 0.4189 0.3910 0.3910 0.3751 0.3751
0.3081 0.1963 0.1963 0.1215 0.1215 0.0981 0.0981 0.0435 0.0882 0.0071
0.0071 0.0018 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2369.95550444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.12163701
PAW double counting = 3320.91614193 -3294.58714890
entropy T*S EENTRO = 0.02236156
eigenvalues EBANDS = -1354.02996017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.31723304 eV
energy without entropy = -499.33959459 energy(sigma->0) = -499.32468689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.1173093E+05 (-0.2828376E+04)
number of electron 86.9999980 magnetization 39.7798622
augmentation part 1.6165437 magnetization 2.2502114
Broyden mixing:
rms(total) = 0.15759E+04 rms(broyden)= 0.15759E+04
rms(prec ) = 0.15759E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
0.8642 0.8975 0.8975 0.7067 0.7067 0.4952 0.7051 0.7051 0.7325 0.5199
0.5199 0.2903 0.2903 0.2751 0.4921 0.4921 0.3440 0.3440 0.5047 0.5047
0.3813 0.3813 0.4732 0.4732 0.4192 0.4192 0.3904 0.3904 0.3750 0.3750
0.3081 0.1966 0.1966 0.1218 0.1218 0.0971 0.0971 0.0435 0.0897 0.0071
0.0071 0.0038 0.0018 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2369.66001700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.59018416
PAW double counting = 3351.91806105 -3327.01892629
entropy T*S EENTRO = 0.12626383
eigenvalues EBANDS = -13095.39771914
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12230.24691341 eV
energy without entropy = -12230.37317724 energy(sigma->0) = -12230.28900136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) : 0.1232414E+05 (-0.4353683E+03)
number of electron 87.0000042 magnetization 42.1952171
augmentation part 2.2110303 magnetization -2.1055836
Broyden mixing:
rms(total) = 0.49659E+01 rms(broyden)= 0.45722E+01
rms(prec ) = 0.47870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
0.7033 0.7693 0.7693 0.5393 0.5393 0.4490 0.5145 0.5145 0.6683 0.5995
0.5995 0.5699 0.5699 0.2495 0.2524 0.2524 0.4195 0.4195 0.2617 0.2617
0.4069 0.4069 0.4174 0.4174 0.3933 0.3933 0.2456 0.2456 0.2691 0.2691
0.2502 0.1350 0.1140 0.1140 0.1014 0.0468 0.0073 0.0073 0.0018 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2379.41462237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.52447310
PAW double counting = 2739.48260384 -2698.45299467
entropy T*S EENTRO = 0.00838871
eigenvalues EBANDS = -813.45141416
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.89167443 eV
energy without entropy = 93.88328572 energy(sigma->0) = 93.88887820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3088206E+04 (-0.2462265E+04)
number of electron 87.0000046 magnetization 41.3767862
augmentation part 2.3150309 magnetization 8.8309399
Broyden mixing:
rms(total) = 0.52509E+03 rms(broyden)= 0.52509E+03
rms(prec ) = 0.52510E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
0.7035 0.8693 0.8693 0.5875 0.5875 0.4326 0.5480 0.5480 0.6484 0.6484
0.2702 0.2702 0.2378 0.4170 0.4170 0.5898 0.5898 0.5276 0.2252 0.2252
0.3949 0.3949 0.4429 0.4429 0.3245 0.3245 0.3963 0.3963 0.2775 0.2775
0.2955 0.2955 0.1338 0.1160 0.1160 0.0838 0.0478 0.0074 0.0074 0.0018
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2359.76173582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.82413229
PAW double counting = 3090.12099587 -3432.54779659
entropy T*S EENTRO = -0.01396131
eigenvalues EBANDS = -3493.13084558
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2994.31397117 eV
energy without entropy = -2994.30000986 energy(sigma->0) = -2994.30931740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.2988294E+04 (-0.2425451E+03)
number of electron 87.0000029 magnetization 44.7443372
augmentation part 2.1440199 magnetization 4.2298361
Broyden mixing:
rms(total) = 0.17430E+02 rms(broyden)= 0.17428E+02
rms(prec ) = 0.17463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
0.8913 0.8913 0.6945 0.5668 0.5668 0.4672 0.7040 0.7040 0.5678 0.5678
0.6382 0.2480 0.2623 0.2623 0.4254 0.4254 0.2504 0.2504 0.4735 0.4735
0.4728 0.4502 0.4502 0.3948 0.3948 0.4064 0.4064 0.3301 0.3301 0.2990
0.2990 0.2716 0.2716 0.1220 0.1220 0.1246 0.0878 0.0517 0.0074 0.0074
0.0018 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2365.96201637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.48270041
PAW double counting = 3422.17890416 -3391.19670388
entropy T*S EENTRO = -0.02485686
eigenvalues EBANDS = -867.69365801
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.02039058 eV
energy without entropy = -5.99553373 energy(sigma->0) = -6.01210496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.6900365E+01 (-0.6014273E+02)
number of electron 87.0000031 magnetization 44.1179582
augmentation part 2.3644597 magnetization 14.6461578
Broyden mixing:
rms(total) = 0.11175E+02 rms(broyden)= 0.11169E+02
rms(prec ) = 0.11466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
0.8736 0.8736 0.6945 0.5607 0.5607 0.7453 0.7453 0.4383 0.6198 0.6198
0.2488 0.2596 0.2596 0.4233 0.4233 0.5509 0.5509 0.4641 0.4641 0.2364
0.2364 0.3994 0.3994 0.4272 0.4272 0.4082 0.4082 0.3273 0.3273 0.2938
0.2938 0.2736 0.2736 0.1489 0.1420 0.1420 0.0945 0.0945 0.0529 0.0074
0.0074 0.0018 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2371.19572765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.99801166
PAW double counting = 3515.97787694 -3476.41924489
entropy T*S EENTRO = -0.01770158
eigenvalues EBANDS = -913.45920970
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.92075524 eV
energy without entropy = -12.90305366 energy(sigma->0) = -12.91485471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.6522373E+02 (-0.8103107E+03)
number of electron 87.0000025 magnetization 45.1227880
augmentation part 1.6027445 magnetization 9.3695714
Broyden mixing:
rms(total) = 0.32708E+03 rms(broyden)= 0.32708E+03
rms(prec ) = 0.32709E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3607
0.8881 0.8881 0.6955 0.7407 0.7407 0.5568 0.5568 0.6146 0.6146 0.4421
0.4253 0.4253 0.5518 0.5518 0.2591 0.2591 0.2510 0.4644 0.4644 0.3994
0.3994 0.4277 0.4277 0.4087 0.4087 0.2372 0.2372 0.3253 0.3253 0.2916
0.2916 0.2763 0.2763 0.1658 0.1658 0.1339 0.0594 0.0594 0.0742 0.0742
0.0073 0.0073 0.0018 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -600.23300183
-Hartree energ DENC = -2375.53430447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.79327619
PAW double counting = 3491.46471624 -3377.37256491
entropy T*S EENTRO = 0.02526897
eigenvalues EBANDS = -922.26865770
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.30297429 eV
energy without entropy = 52.27770532 energy(sigma->0) = 52.29455130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------