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 2024.09.02 04:51:59
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.625 0.401 0.498- 31 1.37
2 0.058 0.279 0.756-
3 0.822 0.699 0.803- 9 1.58 22 2.28
4 0.887 0.049 0.364- 25 1.93 32 2.53 30 2.65
5 0.284 0.405 0.979- 6 2.50
6 0.269 0.530 0.937- 5 2.50
7 0.131 0.928 0.135- 11 1.57
8 0.976 0.037 0.606- 32 0.40 19 1.76
9 0.008 0.723 0.848- 22 1.50 3 1.58 12 2.27
10 0.067 0.063 0.963- 11 1.73 16 2.30
11 0.103 0.987 0.038- 7 1.57 10 1.73
12 0.140 0.658 0.995- 9 2.27 22 2.29
13 0.487 0.274 0.350-
14 0.500 0.709 0.679- 18 2.30
15 0.609 0.428 0.751-
16 0.872 0.150 0.928- 35 0.89 10 2.30
17 0.394 0.747 0.119- 28 2.08
18 0.276 0.774 0.604- 14 2.30
19 0.057 0.975 0.710- 8 1.76 32 2.14
20 0.448 0.115 0.290- 30 1.55
21 0.730 0.694 0.450- 29 2.50
22 0.106 0.666 0.786- 9 1.50 3 2.28 12 2.29
23 0.528 0.977 0.654-
24 0.605 0.835 0.485-
25 0.968 0.133 0.291- 4 1.93
26 0.962 0.309 0.505-
27 0.586 0.873 0.159-
28 0.553 0.716 0.975- 17 2.08
29 0.852 0.694 0.236- 21 2.50
30 0.573 0.055 0.262- 20 1.55 4 2.65
31 0.485 0.439 0.460- 1 1.37
32 0.947 0.052 0.593- 8 0.40 19 2.14 4 2.53
33 0.394 0.980 0.859-
34 0.843 0.882 0.487-
35 0.950 0.147 0.989- 16 0.89
-----------------------------------------------------------------------------
| |
| 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 orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.624684590 0.400555720 0.497880110
0.057554170 0.278568920 0.755613660
0.821959780 0.698886960 0.802837800
0.887073240 0.048513420 0.363527800
0.283871950 0.405041720 0.979451310
0.269075180 0.529774270 0.937272600
0.131310700 0.928062670 0.134722980
0.976232310 0.036757280 0.605806630
0.008174390 0.722668880 0.848318410
0.067235930 0.063037350 0.962962350
0.102731870 0.986744760 0.038488050
0.139713320 0.658310950 0.995457300
0.487469030 0.274323960 0.349799020
0.500367910 0.709071440 0.678961760
0.609295920 0.427573660 0.750565530
0.871596130 0.149559300 0.928129990
0.393772250 0.747427130 0.119177890
0.275892190 0.774337600 0.603893860
0.057005900 0.975446790 0.709786110
0.448351740 0.115231200 0.290459090
0.729988520 0.694006920 0.449814120
0.105743450 0.666087830 0.785672880
0.527842830 0.977299610 0.654376670
0.604532040 0.835329500 0.485003850
0.967695090 0.132639870 0.291206290
0.961782320 0.308629580 0.505234120
0.585903890 0.873105130 0.158672850
0.552667650 0.715828590 0.974886510
0.851884280 0.694356010 0.235642320
0.573035010 0.055308990 0.262292710
0.485279980 0.438529210 0.459617300
0.947327320 0.052133170 0.592662220
0.393847520 0.980036420 0.858568990
0.842836150 0.882496950 0.486680510
0.950382700 0.146959090 0.988844890
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.62468459 0.40055572 0.49788011
0.05755417 0.27856892 0.75561366
0.82195978 0.69888696 0.80283780
0.88707324 0.04851342 0.36352780
0.28387195 0.40504172 0.97945131
0.26907518 0.52977427 0.93727260
0.13131070 0.92806267 0.13472298
0.97623231 0.03675728 0.60580663
0.00817439 0.72266888 0.84831841
0.06723593 0.06303735 0.96296235
0.10273187 0.98674476 0.03848805
0.13971332 0.65831095 0.99545730
0.48746903 0.27432396 0.34979902
0.50036791 0.70907144 0.67896176
0.60929592 0.42757366 0.75056553
0.87159613 0.14955930 0.92812999
0.39377225 0.74742713 0.11917789
0.27589219 0.77433760 0.60389386
0.05700590 0.97544679 0.70978611
0.44835174 0.11523120 0.29045909
0.72998852 0.69400692 0.44981412
0.10574345 0.66608783 0.78567288
0.52784283 0.97729961 0.65437667
0.60453204 0.83532950 0.48500385
0.96769509 0.13263987 0.29120629
0.96178232 0.30862958 0.50523412
0.58590389 0.87310513 0.15867285
0.55266765 0.71582859 0.97488651
0.85188428 0.69435601 0.23564232
0.57303501 0.05530899 0.26229271
0.48527998 0.43852921 0.45961730
0.94732732 0.05213317 0.59266222
0.39384752 0.98003642 0.85856899
0.84283615 0.88249695 0.48668051
0.95038270 0.14695909 0.98884489
position of ions in cartesian coordinates (Angst):
4.78702048 7.87616718 5.39565620
0.44104336 5.47752853 8.18878169
6.29875999 13.74228418 8.70056198
6.79773095 0.95392423 3.93964529
2.17533914 7.96437584 10.61456850
2.06195001 10.41700445 10.15746686
1.00624703 18.24858909 1.46002796
7.48096581 0.72276207 6.56528396
0.06264117 14.20991045 9.19344717
0.51523566 1.23950972 10.43587336
0.78724459 19.40246089 0.41710500
1.07063714 12.94443404 10.78802958
3.73552392 5.39405946 3.79086293
3.83436933 13.94254263 7.35808512
4.66909556 8.40742363 8.13407380
6.67912830 2.94079947 10.05838602
3.01751613 14.69673440 1.29156178
2.11418944 15.22587766 6.54455477
0.43684191 19.18030778 7.69213662
3.43576422 2.26580261 3.14778068
5.59397503 13.64632747 4.87475257
0.81032263 13.09735161 8.51454128
4.04491239 19.21673996 7.09165011
4.63258948 16.42516749 5.25611282
7.41554424 2.60811103 3.15587828
7.37023410 6.06861429 5.47535352
4.48984010 17.16795348 1.71957893
4.23514747 14.07540915 10.56509858
6.52807443 13.65319166 2.55371709
4.39122459 1.08754620 2.84253429
3.71874901 8.62284371 4.98099218
7.25946399 1.02509974 6.42283457
3.01809293 19.27055413 9.30453537
6.45873770 17.35262578 5.27428322
7.28287767 2.88967128 10.71636917
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186678. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1365
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.9703065E+03 (-0.3802275E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2114.20824518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.26256659
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00252966
eigenvalues EBANDS = -181.54212625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 970.30646319 eV
energy without entropy = 970.30393353 energy(sigma->0) = 970.30561997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5901210E+03 (-0.5651706E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2114.20824518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.26256659
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01348016
eigenvalues EBANDS = -771.67408665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.18545328 eV
energy without entropy = 380.17197312 energy(sigma->0) = 380.18095989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1177430E+03 (-0.1102945E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2114.20824518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.26256659
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02180853
eigenvalues EBANDS = -889.38176325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 262.44248799 eV
energy without entropy = 262.46429652 energy(sigma->0) = 262.44975750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1536385E+02 (-0.1507329E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2114.20824518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.26256659
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00393048
eigenvalues EBANDS = -904.76349315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.07863615 eV
energy without entropy = 247.08256662 energy(sigma->0) = 247.07994630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3982769E+00 (-0.3956319E+00)
number of electron 135.9999984 magnetization 0.0925546
augmentation part -8.1763580 magnetization 0.0835765
Broyden mixing:
rms(total) = 0.10824E+03 rms(broyden)= 0.10824E+03
rms(prec ) = 0.10830E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2114.20824518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.26256659
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00673780
eigenvalues EBANDS = -905.15896272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.68035926 eV
energy without entropy = 246.68709705 energy(sigma->0) = 246.68260519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.3041448E+02 (-0.1120395E+03)
number of electron 135.9999981 magnetization 0.0599809
augmentation part -8.5748904 magnetization 0.2548534
Broyden mixing:
rms(total) = 0.31699E+02 rms(broyden)= 0.31698E+02
rms(prec ) = 0.32346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2385.42282174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.82014849
PAW double counting = 1072038.39311078 -1071481.67651786
entropy T*S EENTRO = -0.02619996
eigenvalues EBANDS = -669.32981296
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.26587871 eV
energy without entropy = 216.29207867 energy(sigma->0) = 216.27461203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) : 0.1465463E+02 (-0.1451382E+03)
number of electron 135.9999982 magnetization 0.0424473
augmentation part -7.3220906 magnetization 0.1838073
Broyden mixing:
rms(total) = 0.35963E+02 rms(broyden)= 0.35963E+02
rms(prec ) = 0.36500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
0.9383 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2151.98748621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.69212419
PAW double counting = 645199.67488851 -644642.69502292
entropy T*S EENTRO = 0.00345884
eigenvalues EBANDS = -884.53147709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.92050588 eV
energy without entropy = 230.91704703 energy(sigma->0) = 230.91935293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6977769E+02 (-0.4057204E+02)
number of electron 135.9999982 magnetization 0.0423934
augmentation part -7.1549253 magnetization -0.0495618
Broyden mixing:
rms(total) = 0.28358E+02 rms(broyden)= 0.28358E+02
rms(prec ) = 0.28480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4367
0.9240 0.3227 0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2209.46497288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.83595798
PAW double counting = 838616.62453801 -838059.80366040
entropy T*S EENTRO = 0.02114060
eigenvalues EBANDS = -757.99115797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.69819832 eV
energy without entropy = 300.67705772 energy(sigma->0) = 300.69115145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.9035069E+01 (-0.7176210E+01)
number of electron 135.9999981 magnetization 0.0271360
augmentation part -7.4148359 magnetization 0.0388625
Broyden mixing:
rms(total) = 0.25738E+02 rms(broyden)= 0.25738E+02
rms(prec ) = 0.25853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3853
0.9277 0.3456 0.1830 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2207.19642467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.93662973
PAW double counting = 830567.56030174 -830010.70516401
entropy T*S EENTRO = -0.02086294
eigenvalues EBANDS = -769.18635986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.66312947 eV
energy without entropy = 291.68399241 energy(sigma->0) = 291.67008378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1515187E+01 (-0.6486429E+00)
number of electron 135.9999981 magnetization 0.1284997
augmentation part -7.3841682 magnetization 0.2429196
Broyden mixing:
rms(total) = 0.28481E+02 rms(broyden)= 0.28481E+02
rms(prec ) = 0.28601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
0.9329 0.4655 0.4655 0.3855 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2209.86208103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.77210164
PAW double counting = 786476.93796917 -785920.25036408
entropy T*S EENTRO = 0.02929736
eigenvalues EBANDS = -768.08304608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.14794263 eV
energy without entropy = 290.11864527 energy(sigma->0) = 290.13817684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1047122E+02 (-0.1945076E+01)
number of electron 135.9999980 magnetization 0.2779677
augmentation part -7.5739369 magnetization -0.1182884
Broyden mixing:
rms(total) = 0.19578E+02 rms(broyden)= 0.19578E+02
rms(prec ) = 0.19666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
0.9472 0.8236 0.8236 0.3776 0.3776 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2213.95847031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.16845602
PAW double counting = 983614.75357847 -983057.81118029
entropy T*S EENTRO = -0.03540167
eigenvalues EBANDS = -754.30917848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.61916064 eV
energy without entropy = 300.65456231 energy(sigma->0) = 300.63096120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2714161E+01 (-0.3696673E+01)
number of electron 135.9999980 magnetization 0.5655191
augmentation part -7.7622118 magnetization 0.2537670
Broyden mixing:
rms(total) = 0.12505E+02 rms(broyden)= 0.12505E+02
rms(prec ) = 0.12610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
1.2206 1.0012 1.0012 0.4908 0.4908 0.3985 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2225.13465570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.44487313
PAW double counting = 1199314.77698127 -1198757.74029908
entropy T*S EENTRO = -0.00865715
eigenvalues EBANDS = -741.26344372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.33332143 eV
energy without entropy = 303.34197858 energy(sigma->0) = 303.33620715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.8822251E+01 (-0.8572430E+01)
number of electron 135.9999980 magnetization 0.6760475
augmentation part -8.6398161 magnetization -0.1084534
Broyden mixing:
rms(total) = 0.95565E+01 rms(broyden)= 0.95562E+01
rms(prec ) = 0.98693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6599
1.6933 0.8944 0.8944 0.5061 0.5061 0.4107 0.2276 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2247.18243794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.92040881
PAW double counting = 1728936.52146862 -1728379.49808876
entropy T*S EENTRO = 0.00016445
eigenvalues EBANDS = -730.55789621
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.51107029 eV
energy without entropy = 294.51090584 energy(sigma->0) = 294.51101548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6823264E+01 (-0.2999567E+01)
number of electron 135.9999982 magnetization 0.7176404
augmentation part -8.5319886 magnetization -0.0288254
Broyden mixing:
rms(total) = 0.12168E+02 rms(broyden)= 0.12168E+02
rms(prec ) = 0.12396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
1.6988 0.9439 0.9439 0.4927 0.4927 0.3541 0.3541 0.2340 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2244.83767119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.57952638
PAW double counting = 1977454.09462821 -1976897.01701138
entropy T*S EENTRO = -0.00643305
eigenvalues EBANDS = -740.11444890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.68780625 eV
energy without entropy = 287.69423930 energy(sigma->0) = 287.68995060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.2045671E+01 (-0.6699240E+00)
number of electron 135.9999978 magnetization 0.7538096
augmentation part -9.1070184 magnetization 0.0054422
Broyden mixing:
rms(total) = 0.13170E+02 rms(broyden)= 0.13170E+02
rms(prec ) = 0.13468E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
1.7469 0.9219 0.9219 0.4899 0.4899 0.3935 0.3935 0.3420 0.2334 0.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2248.96642381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.32703375
PAW double counting = 2079386.72883510 -2078829.73698063
entropy T*S EENTRO = 0.00056538
eigenvalues EBANDS = -738.20509579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.64213544 eV
energy without entropy = 285.64157006 energy(sigma->0) = 285.64194698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3829046E+01 (-0.8808241E+00)
number of electron 135.9999983 magnetization 0.7725934
augmentation part -8.4336456 magnetization -0.1014220
Broyden mixing:
rms(total) = 0.14150E+02 rms(broyden)= 0.14150E+02
rms(prec ) = 0.14418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.6582 1.0424 1.0424 0.6886 0.6886 0.4790 0.4790 0.4143 0.2444 0.2444
0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2246.92432379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.37280346
PAW double counting = 2181698.15304402 -2181141.17574899
entropy T*S EENTRO = 0.00253970
eigenvalues EBANDS = -744.01788659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.81308984 eV
energy without entropy = 281.81055014 energy(sigma->0) = 281.81224327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3644215E+01 (-0.4702041E+00)
number of electron 135.9999983 magnetization 0.8667203
augmentation part -8.3375645 magnetization 0.2181450
Broyden mixing:
rms(total) = 0.14873E+02 rms(broyden)= 0.14873E+02
rms(prec ) = 0.15086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
1.6964 1.6964 0.9432 0.9432 1.0298 0.5463 0.5463 0.4584 0.4584 0.2482
0.2482 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2252.50186126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.24120233
PAW double counting = 2231335.89808035 -2230779.05918037
entropy T*S EENTRO = -0.01727113
eigenvalues EBANDS = -734.76952925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.45730494 eV
energy without entropy = 285.47457607 energy(sigma->0) = 285.46306198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5165160E+00 (-0.8573442E+00)
number of electron 135.9999982 magnetization 0.8203538
augmentation part -8.3095147 magnetization 0.2321897
Broyden mixing:
rms(total) = 0.19659E+02 rms(broyden)= 0.19659E+02
rms(prec ) = 0.19818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
2.6098 0.9780 0.9780 1.0173 1.0173 0.6259 0.6259 0.5488 0.5488 0.3407
0.2406 0.2406 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2255.13583535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.35193401
PAW double counting = 2558143.84319504 -2557587.33591002
entropy T*S EENTRO = -0.00193148
eigenvalues EBANDS = -733.22506422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.94078890 eV
energy without entropy = 284.94272038 energy(sigma->0) = 284.94143273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3715381E+01 (-0.1047291E+01)
number of electron 135.9999983 magnetization 0.7969278
augmentation part -8.1761961 magnetization 0.5803200
Broyden mixing:
rms(total) = 0.18746E+02 rms(broyden)= 0.18746E+02
rms(prec ) = 0.18938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.4647 1.2300 1.2300 0.8034 0.8034 0.6730 0.6730 0.5692 0.5692 0.3796
0.2410 0.2410 0.1662 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2273.38645638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.94826886
PAW double counting = 2528143.35238601 -2527587.10893417
entropy T*S EENTRO = 0.00902198
eigenvalues EBANDS = -711.40984723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.65617028 eV
energy without entropy = 288.64714830 energy(sigma->0) = 288.65316296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3320085E+01 (-0.3635256E+00)
number of electron 135.9999982 magnetization 0.7956854
augmentation part -8.1406122 magnetization 0.6567836
Broyden mixing:
rms(total) = 0.20880E+02 rms(broyden)= 0.20880E+02
rms(prec ) = 0.21027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.7934 1.1704 1.1704 0.7888 0.7888 0.6908 0.6908 0.5666 0.5666 0.3852
0.2534 0.2534 0.2399 0.1659 0.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2272.41724407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.75446732
PAW double counting = 2537241.39719384 -2536685.22932114
entropy T*S EENTRO = 0.00791883
eigenvalues EBANDS = -709.17609354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.97625555 eV
energy without entropy = 291.96833671 energy(sigma->0) = 291.97361594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6005310E-02 (-0.2750920E-01)
number of electron 135.9999982 magnetization 0.7825302
augmentation part -8.1301592 magnetization 0.6414991
Broyden mixing:
rms(total) = 0.21110E+02 rms(broyden)= 0.21110E+02
rms(prec ) = 0.21256E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.7493 1.1232 1.1232 0.7959 0.7959 0.7252 0.7252 0.5634 0.5634 0.3793
0.2411 0.2411 0.1649 0.1868 0.1868 0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2272.38215961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.78134474
PAW double counting = 2532924.34609337 -2532368.17643522
entropy T*S EENTRO = 0.00786960
eigenvalues EBANDS = -709.19204210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.97025024 eV
energy without entropy = 291.96238064 energy(sigma->0) = 291.96762704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1090450E+01 (-0.8534403E-02)
number of electron 135.9999982 magnetization 0.7635007
augmentation part -8.1204211 magnetization 0.5898143
Broyden mixing:
rms(total) = 0.20801E+02 rms(broyden)= 0.20801E+02
rms(prec ) = 0.20943E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.7040 1.1410 1.1410 0.8199 0.8199 0.7115 0.7115 0.5456 0.5456 0.3362
0.3362 0.3997 0.2752 0.2463 0.2463 0.1658 0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2272.53040890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.84640478
PAW double counting = 2511995.01336881 -2511438.86056481
entropy T*S EENTRO = 0.00389183
eigenvalues EBANDS = -707.86745096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.06070014 eV
energy without entropy = 293.05680831 energy(sigma->0) = 293.05940286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2134956E+01 (-0.3102349E-01)
number of electron 135.9999982 magnetization 0.7613337
augmentation part -8.1105060 magnetization 0.5319693
Broyden mixing:
rms(total) = 0.20110E+02 rms(broyden)= 0.20110E+02
rms(prec ) = 0.20243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
2.6532 1.1449 1.1449 0.8194 0.8194 0.7191 0.7191 0.5446 0.5446 0.3506
0.3506 0.4036 0.2896 0.2447 0.2447 0.1658 0.1676 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2273.07981754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.80387699
PAW double counting = 2486465.96639217 -2485909.84694164
entropy T*S EENTRO = -0.00155635
eigenvalues EBANDS = -705.18681217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.19565642 eV
energy without entropy = 295.19721277 energy(sigma->0) = 295.19617520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4708727E+00 (-0.8673344E-02)
number of electron 135.9999982 magnetization 0.7605103
augmentation part -8.1186568 magnetization 0.5362869
Broyden mixing:
rms(total) = 0.19926E+02 rms(broyden)= 0.19926E+02
rms(prec ) = 0.20058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
2.6666 1.1404 1.1404 0.8193 0.8193 0.7205 0.7205 0.5451 0.5451 0.3453
0.3453 0.4050 0.2952 0.2443 0.2443 0.1657 0.1927 0.1927 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2273.74512678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.74292268
PAW double counting = 2485871.78896918 -2485315.68106384
entropy T*S EENTRO = -0.00167777
eigenvalues EBANDS = -704.09991795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.66652909 eV
energy without entropy = 295.66820686 energy(sigma->0) = 295.66708835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1047165E+00 (-0.8193239E-03)
number of electron 135.9999982 magnetization 0.7157817
augmentation part -8.1228335 magnetization 0.5013774
Broyden mixing:
rms(total) = 0.19991E+02 rms(broyden)= 0.19991E+02
rms(prec ) = 0.20122E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.5928 1.1195 1.1195 1.0382 1.0382 0.9081 0.9081 0.7601 0.7601 0.5133
0.5133 0.5073 0.5073 0.3922 0.3922 0.3436 0.2433 0.2433 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2273.65646481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.75615431
PAW double counting = 2489088.37330509 -2488532.26067307
entropy T*S EENTRO = -0.00009770
eigenvalues EBANDS = -704.28637151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.56181262 eV
energy without entropy = 295.56191032 energy(sigma->0) = 295.56184519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1311322E+01 (-0.4710255E-01)
number of electron 135.9999982 magnetization 0.5539975
augmentation part -8.1167182 magnetization 0.4462015
Broyden mixing:
rms(total) = 0.19454E+02 rms(broyden)= 0.19454E+02
rms(prec ) = 0.19583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
2.1872 2.1872 1.7920 1.7920 0.8010 0.8010 0.8964 0.7297 0.7297 0.5688
0.5688 0.5439 0.5439 0.4742 0.4207 0.4207 0.3300 0.2433 0.2433 0.1657
0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2274.05466712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.89168681
PAW double counting = 2458774.81642733 -2458218.69525041
entropy T*S EENTRO = 0.00467381
eigenvalues EBANDS = -702.45463109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.87313466 eV
energy without entropy = 296.86846084 energy(sigma->0) = 296.87157672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8789573E+01 (-0.6575258E+00)
number of electron 135.9999981 magnetization 0.5343855
augmentation part -8.1116516 magnetization 0.2257319
Broyden mixing:
rms(total) = 0.17395E+02 rms(broyden)= 0.17395E+02
rms(prec ) = 0.17494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
2.3901 2.3901 1.9009 1.9009 0.7861 0.7861 0.8375 0.6665 0.6665 0.6069
0.6069 0.5676 0.5676 0.5048 0.4321 0.4321 0.3405 0.3405 0.2433 0.2433
0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2278.48238230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01743994
PAW double counting = 2367252.39550972 -2366696.38776245
entropy T*S EENTRO = -0.00005480
eigenvalues EBANDS = -689.99343186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.66270731 eV
energy without entropy = 305.66276211 energy(sigma->0) = 305.66272557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3070183E+01 (-0.2815121E+00)
number of electron 135.9999980 magnetization 0.5354311
augmentation part -8.1752560 magnetization 0.0529327
Broyden mixing:
rms(total) = 0.17279E+02 rms(broyden)= 0.17279E+02
rms(prec ) = 0.17365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
2.3868 2.3868 1.8981 1.8981 0.7855 0.7855 0.8379 0.6653 0.6653 0.6092
0.6092 0.5697 0.5697 0.5063 0.4336 0.4336 0.3459 0.3459 0.2433 0.2433
0.1657 0.0479 0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2281.73167026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.50166933
PAW double counting = 2363926.36134226 -2363370.43785935
entropy T*S EENTRO = -0.01108028
eigenvalues EBANDS = -684.09444147
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.73289052 eV
energy without entropy = 308.74397080 energy(sigma->0) = 308.73658394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2159047E-01 (-0.1768667E-01)
number of electron 135.9999980 magnetization 0.5384632
augmentation part -8.1830686 magnetization 0.0435794
Broyden mixing:
rms(total) = 0.17284E+02 rms(broyden)= 0.17284E+02
rms(prec ) = 0.17369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.1813 2.1813 1.9161 1.9161 0.7854 0.7854 0.5971 0.5971 0.7253 0.6502
0.6502 0.6064 0.6064 0.5553 0.4327 0.4327 0.1657 0.3066 0.3066 0.3126
0.2433 0.2433 0.1614 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2281.66621773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.52247859
PAW double counting = 2362949.74490591 -2362393.82070145
entropy T*S EENTRO = -0.00972098
eigenvalues EBANDS = -684.16275607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.71130004 eV
energy without entropy = 308.72102102 energy(sigma->0) = 308.71454037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8862699E+00 (-0.1213180E-01)
number of electron 135.9999980 magnetization 0.5209596
augmentation part -8.1864938 magnetization 0.0923009
Broyden mixing:
rms(total) = 0.16891E+02 rms(broyden)= 0.16891E+02
rms(prec ) = 0.16981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.1390 2.1390 1.9315 1.9315 0.7870 0.7870 0.5893 0.5893 0.7153 0.6379
0.6379 0.6385 0.6385 0.5662 0.4342 0.4342 0.3442 0.3442 0.2433 0.2433
0.1657 0.2233 0.2374 0.2374 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2280.38527501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.93826498
PAW double counting = 2336769.79478498 -2336213.84154795
entropy T*S EENTRO = -0.00673888
eigenvalues EBANDS = -685.94619696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.82503013 eV
energy without entropy = 307.83176901 energy(sigma->0) = 307.82727642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7238289E+00 (-0.8640319E-02)
number of electron 135.9999980 magnetization 0.5109762
augmentation part -8.2098745 magnetization 0.1020749
Broyden mixing:
rms(total) = 0.16504E+02 rms(broyden)= 0.16504E+02
rms(prec ) = 0.16593E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.1328 2.1328 1.9143 1.9143 0.7839 0.7839 0.7379 0.7379 0.5823 0.5823
0.3300 0.3963 0.3963 0.5900 0.5900 0.6277 0.5632 0.4330 0.4330 0.4029
0.4029 0.3301 0.2433 0.2433 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2280.36572221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.73930844
PAW double counting = 2322625.37683874 -2322069.44241307
entropy T*S EENTRO = -0.00910360
eigenvalues EBANDS = -685.41970135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.54885901 eV
energy without entropy = 308.55796261 energy(sigma->0) = 308.55189355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3065814E+00 (-0.5328023E-02)
number of electron 135.9999980 magnetization 0.4855685
augmentation part -8.2066391 magnetization 0.1489736
Broyden mixing:
rms(total) = 0.16170E+02 rms(broyden)= 0.16170E+02
rms(prec ) = 0.16258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
2.2155 2.2155 1.9427 1.9427 0.7781 0.7781 0.5510 0.5510 0.3859 0.7401
0.7401 0.7163 0.5875 0.5875 0.5734 0.4904 0.4904 0.4901 0.4901 0.4342
0.4342 0.2433 0.2433 0.3591 0.3342 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2280.12252650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.69597755
PAW double counting = 2313467.58452722 -2312911.67263601
entropy T*S EENTRO = -0.00966756
eigenvalues EBANDS = -685.37654815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.85544037 eV
energy without entropy = 308.86510794 energy(sigma->0) = 308.85866289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1069608E+00 (-0.1901184E-01)
number of electron 135.9999980 magnetization 0.4702333
augmentation part -8.1718873 magnetization 0.3500993
Broyden mixing:
rms(total) = 0.15777E+02 rms(broyden)= 0.15777E+02
rms(prec ) = 0.15864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.2151 2.2151 1.9412 1.9412 0.7780 0.7780 0.5516 0.5516 0.7413 0.7413
0.3856 0.7168 0.5877 0.5877 0.5726 0.4916 0.4916 0.4898 0.4898 0.4348
0.4348 0.3611 0.3339 0.2433 0.2433 0.1657 0.0479 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2279.32593415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.86556120
PAW double counting = 2296531.46992042 -2295975.57128655
entropy T*S EENTRO = -0.00625736
eigenvalues EBANDS = -686.10067055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.74847955 eV
energy without entropy = 308.75473691 energy(sigma->0) = 308.75056534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5064868E+00 (-0.5935860E-02)
number of electron 135.9999980 magnetization 0.4543806
augmentation part -8.1840182 magnetization 0.4394718
Broyden mixing:
rms(total) = 0.15586E+02 rms(broyden)= 0.15586E+02
rms(prec ) = 0.15672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
2.1171 2.1171 1.9699 1.9699 0.7120 0.7120 0.5318 0.7762 0.7762 0.7638
0.7638 0.3855 0.6050 0.6050 0.6761 0.6761 0.5348 0.5348 0.4677 0.4677
0.4251 0.4251 0.4460 0.4460 0.3316 0.2433 0.2433 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2279.76598279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.80891472
PAW double counting = 2290136.21443525 -2289580.32222792
entropy T*S EENTRO = -0.01106207
eigenvalues EBANDS = -685.19955031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.25496638 eV
energy without entropy = 309.26602845 energy(sigma->0) = 309.25865374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4347406E-01 (-0.5056058E-02)
number of electron 135.9999980 magnetization 0.4364112
augmentation part -8.1940129 magnetization 0.4389214
Broyden mixing:
rms(total) = 0.15278E+02 rms(broyden)= 0.15278E+02
rms(prec ) = 0.15367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.1366 2.1366 1.9746 1.9746 0.7487 0.7487 0.6432 0.7747 0.7747 0.7467
0.7467 0.3868 0.6130 0.6130 0.6776 0.6776 0.5289 0.5289 0.4677 0.4677
0.4271 0.4271 0.4403 0.4403 0.3313 0.2433 0.2433 0.1657 0.0479 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2279.29500200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.77971372
PAW double counting = 2274130.75374209 -2273574.88246138
entropy T*S EENTRO = -0.01156804
eigenvalues EBANDS = -685.72177357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.21149232 eV
energy without entropy = 309.22306036 energy(sigma->0) = 309.21534833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.9948485E-01 (-0.5160837E-02)
number of electron 135.9999980 magnetization 0.4834187
augmentation part -8.1910471 magnetization 0.4874730
Broyden mixing:
rms(total) = 0.14942E+02 rms(broyden)= 0.14942E+02
rms(prec ) = 0.15031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.2302 2.2302 1.9429 1.9429 0.9081 0.9081 0.8107 0.8107 0.7901 0.7901
0.3872 0.7622 0.7622 0.5984 0.5984 0.6769 0.6769 0.5622 0.5622 0.4354
0.4354 0.4769 0.4769 0.4699 0.4699 0.4074 0.3319 0.2433 0.2433 0.1657
0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2278.79626062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.68758038
PAW double counting = 2263366.18995479 -2262810.34166449
entropy T*S EENTRO = -0.00967272
eigenvalues EBANDS = -686.19206836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.31097717 eV
energy without entropy = 309.32064988 energy(sigma->0) = 309.31420141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5003949E+00 (-0.4180266E-01)
number of electron 135.9999980 magnetization 0.4682986
augmentation part -8.1440430 magnetization 0.4273031
Broyden mixing:
rms(total) = 0.15166E+02 rms(broyden)= 0.15166E+02
rms(prec ) = 0.15249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.2392 2.2392 1.9522 1.9522 0.9605 0.8269 0.8269 0.7967 0.7967 0.6876
0.6876 0.3876 0.7875 0.7875 0.5959 0.5959 0.5583 0.5583 0.6285 0.6285
0.4848 0.4848 0.4357 0.4357 0.4644 0.4644 0.4120 0.2433 0.2433 0.3319
0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2280.01998268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.92510353
PAW double counting = 2280233.91685064 -2279678.01971619
entropy T*S EENTRO = -0.00855342
eigenvalues EBANDS = -684.28039172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.81137204 eV
energy without entropy = 309.81992546 energy(sigma->0) = 309.81422318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2071007E+00 (-0.9439769E-02)
number of electron 135.9999980 magnetization 0.4558424
augmentation part -8.1693332 magnetization 0.3981066
Broyden mixing:
rms(total) = 0.15016E+02 rms(broyden)= 0.15016E+02
rms(prec ) = 0.15103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7564
2.3008 2.3008 2.0482 2.0482 0.9355 0.9355 0.8748 0.8748 0.8024 0.8024
0.8008 0.8008 0.6696 0.6696 0.3875 0.5775 0.5775 0.5613 0.5613 0.6059
0.6059 0.4867 0.4867 0.4342 0.4342 0.4639 0.4639 0.4188 0.3318 0.2433
0.2433 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2279.79487674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.81266663
PAW double counting = 2270240.78959157 -2269684.90150735
entropy T*S EENTRO = -0.01022980
eigenvalues EBANDS = -684.81430865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.60427134 eV
energy without entropy = 309.61450114 energy(sigma->0) = 309.60768127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7872282E+00 (-0.1815934E-01)
number of electron 135.9999980 magnetization 0.3852426
augmentation part -8.1369069 magnetization 0.4690079
Broyden mixing:
rms(total) = 0.15237E+02 rms(broyden)= 0.15237E+02
rms(prec ) = 0.15318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
2.3407 2.3407 2.1627 2.1627 1.1089 1.1089 1.1225 1.1225 0.8242 0.8242
0.7549 0.7549 0.8527 0.8527 0.3875 0.5818 0.5818 0.5718 0.5718 0.6171
0.6171 0.4372 0.4372 0.4722 0.4722 0.4710 0.4710 0.4457 0.4457 0.3318
0.2433 0.2433 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2281.02234596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.88692234
PAW double counting = 2281073.87256139 -2280518.00240751
entropy T*S EENTRO = -0.01242794
eigenvalues EBANDS = -682.70522708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.39149950 eV
energy without entropy = 310.40392744 energy(sigma->0) = 310.39564215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1136363E+01 (-0.8457919E-01)
number of electron 135.9999980 magnetization 0.3571604
augmentation part -8.1363762 magnetization 0.7924321
Broyden mixing:
rms(total) = 0.15333E+02 rms(broyden)= 0.15333E+02
rms(prec ) = 0.15404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
2.4454 2.4454 2.1334 2.1334 1.1394 1.1394 1.2144 1.2144 0.7775 0.7775
0.8223 0.8223 0.8747 0.8747 0.3875 0.5868 0.5868 0.5735 0.5735 0.5962
0.5962 0.4436 0.4436 0.4937 0.4937 0.4486 0.4486 0.1657 0.2433 0.2433
0.4111 0.4111 0.4102 0.3318 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2283.25262695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.16804876
PAW double counting = 2281998.83809316 -2281442.99313986
entropy T*S EENTRO = -0.02926093
eigenvalues EBANDS = -679.01542309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.52786250 eV
energy without entropy = 311.55712343 energy(sigma->0) = 311.53761614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.2527129E+00 (-0.2622865E-01)
number of electron 135.9999980 magnetization 0.3453623
augmentation part -8.1358690 magnetization 0.8977950
Broyden mixing:
rms(total) = 0.15624E+02 rms(broyden)= 0.15624E+02
rms(prec ) = 0.15690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
2.5085 2.5085 2.1370 2.1370 1.1496 1.1496 1.2461 1.2461 0.7736 0.7736
0.8158 0.8158 0.8698 0.8698 0.3875 0.5887 0.5887 0.5683 0.5683 0.5996
0.5996 0.4357 0.4357 0.4710 0.4710 0.4722 0.4722 0.4259 0.4259 0.3318
0.2433 0.2433 0.1657 0.4062 0.4062 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2283.83032298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.26028939
PAW double counting = 2283815.66166358 -2283259.82173675
entropy T*S EENTRO = -0.03342216
eigenvalues EBANDS = -678.08358588
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.78057535 eV
energy without entropy = 311.81399751 energy(sigma->0) = 311.79171607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8666682E-01 (-0.3905355E-02)
number of electron 135.9999980 magnetization 0.3131363
augmentation part -8.1203103 magnetization 0.8705085
Broyden mixing:
rms(total) = 0.15491E+02 rms(broyden)= 0.15491E+02
rms(prec ) = 0.15557E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
2.5466 2.5466 2.1239 2.1239 1.1534 1.1534 1.2653 1.2653 0.7674 0.7674
0.8139 0.8139 0.8738 0.8738 0.3875 0.5856 0.5856 0.5697 0.5697 0.4620
0.4620 0.6063 0.6063 0.4370 0.4370 0.4690 0.4690 0.4788 0.4788 0.4060
0.4060 0.1657 0.2433 0.2433 0.3317 0.0479 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2283.67443301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.38548903
PAW double counting = 2275781.37147470 -2275225.52656629
entropy T*S EENTRO = -0.03284098
eigenvalues EBANDS = -678.20650579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.69390853 eV
energy without entropy = 311.72674952 energy(sigma->0) = 311.70485553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1791343E+00 (-0.1948066E-02)
number of electron 135.9999980 magnetization 0.1842566
augmentation part -8.1294744 magnetization 0.8283530
Broyden mixing:
rms(total) = 0.15421E+02 rms(broyden)= 0.15421E+02
rms(prec ) = 0.15487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.5364 2.5364 2.1275 2.1275 1.3356 1.3356 1.1621 1.1621 0.8827 0.8827
0.8133 0.8133 0.7379 0.7379 0.6900 0.6900 0.3875 0.5838 0.5838 0.5715
0.5715 0.6033 0.6033 0.4680 0.4680 0.4353 0.4353 0.4673 0.4673 0.4390
0.4390 0.1657 0.2433 0.2433 0.3318 0.4048 0.4048 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2283.79312658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.35506684
PAW double counting = 2269918.92579933 -2269363.08821806
entropy T*S EENTRO = -0.03450308
eigenvalues EBANDS = -677.93011086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.87304286 eV
energy without entropy = 311.90754594 energy(sigma->0) = 311.88454389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7176727E+00 (-0.2205470E-01)
number of electron 135.9999980 magnetization 0.2828480
augmentation part -8.1392725 magnetization 1.2845207
Broyden mixing:
rms(total) = 0.15109E+02 rms(broyden)= 0.15109E+02
rms(prec ) = 0.15171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
2.6689 2.6689 2.0938 2.0938 1.2357 1.2703 1.2703 1.1253 1.1253 0.9119
0.9119 0.8006 0.8006 0.8113 0.8113 0.3875 0.6807 0.6807 0.5789 0.5789
0.5733 0.5733 0.6009 0.6009 0.4761 0.4761 0.4364 0.4364 0.4815 0.4815
0.4789 0.4510 0.4510 0.4329 0.3318 0.2433 0.2433 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.17744741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.23232402
PAW double counting = 2252107.21778328 -2251551.41195523
entropy T*S EENTRO = -0.02932881
eigenvalues EBANDS = -676.92428116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.59071559 eV
energy without entropy = 312.62004440 energy(sigma->0) = 312.60049186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2038594E+00 (-0.1291819E-01)
number of electron 135.9999980 magnetization 0.1926155
augmentation part -8.1457394 magnetization 0.9988344
Broyden mixing:
rms(total) = 0.15048E+02 rms(broyden)= 0.15048E+02
rms(prec ) = 0.15110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
2.5980 2.5980 2.0830 2.0830 1.4097 1.4097 1.1570 1.1570 1.1443 1.1443
0.8064 0.8064 0.9044 0.9044 0.8075 0.8075 0.3875 0.6721 0.6721 0.5727
0.5727 0.5710 0.5710 0.6125 0.6125 0.4852 0.4852 0.4370 0.4370 0.5012
0.4913 0.4913 0.4437 0.4437 0.4282 0.2433 0.2433 0.3318 0.1657 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.36719770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.20270566
PAW double counting = 2253405.30364816 -2252849.49790862
entropy T*S EENTRO = -0.03334822
eigenvalues EBANDS = -676.55618193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.79457497 eV
energy without entropy = 312.82792319 energy(sigma->0) = 312.80569104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.9801520E-01 (-0.8941829E-02)
number of electron 135.9999980 magnetization 0.3120636
augmentation part -8.1375886 magnetization 1.2727914
Broyden mixing:
rms(total) = 0.15006E+02 rms(broyden)= 0.15006E+02
rms(prec ) = 0.15067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
2.6756 2.6756 2.0956 2.0956 1.3626 1.3270 1.3270 1.1384 1.1384 0.8393
0.8393 0.9007 0.9007 0.7772 0.7772 0.8116 0.8116 0.3875 0.6438 0.6438
0.5683 0.5683 0.5693 0.5693 0.6127 0.6127 0.4859 0.4859 0.4370 0.4370
0.4950 0.4950 0.4998 0.4409 0.4409 0.4277 0.3318 0.2433 0.2433 0.1657
0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.15994781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.29203779
PAW double counting = 2249031.18103677 -2248475.37277645
entropy T*S EENTRO = -0.03053038
eigenvalues EBANDS = -676.77745352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.69655977 eV
energy without entropy = 312.72709015 energy(sigma->0) = 312.70673656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5879973E-01 (-0.9025258E-02)
number of electron 135.9999980 magnetization 0.2840448
augmentation part -8.1396036 magnetization 1.0173422
Broyden mixing:
rms(total) = 0.15074E+02 rms(broyden)= 0.15074E+02
rms(prec ) = 0.15135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
2.5737 2.5737 2.1981 2.1981 2.1073 2.1073 1.1350 1.1350 1.2125 1.2125
0.8531 0.8531 0.8850 0.8850 0.8077 0.8077 0.7278 0.7278 0.3875 0.5839
0.5839 0.5849 0.5849 0.5619 0.5619 0.6187 0.6187 0.4890 0.4890 0.4369
0.4369 0.1657 0.2433 0.2433 0.4965 0.4965 0.5022 0.4382 0.4382 0.3318
0.4269 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.21695001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.19059881
PAW double counting = 2257295.01434649 -2256739.20833774
entropy T*S EENTRO = -0.03359673
eigenvalues EBANDS = -676.75777265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.75535950 eV
energy without entropy = 312.78895622 energy(sigma->0) = 312.76655841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1732287E-01 (-0.7276058E-03)
number of electron 135.9999980 magnetization 0.3259566
augmentation part -8.1377342 magnetization 1.1036132
Broyden mixing:
rms(total) = 0.15104E+02 rms(broyden)= 0.15104E+02
rms(prec ) = 0.15165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
2.5274 2.5274 1.7352 2.0845 2.0845 1.7377 1.7377 1.1404 1.1404 1.1287
1.1287 0.8473 0.8473 0.3875 0.8868 0.8868 0.7984 0.7984 0.7370 0.7370
0.5772 0.5772 0.5825 0.5825 0.5615 0.5615 0.6149 0.6149 0.4925 0.4925
0.4368 0.4368 0.5074 0.4986 0.4986 0.1657 0.2433 0.2433 0.4376 0.4376
0.3318 0.4265 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.22986499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.21074704
PAW double counting = 2257023.98822647 -2256468.18156801
entropy T*S EENTRO = -0.03302536
eigenvalues EBANDS = -676.74325338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.73803662 eV
energy without entropy = 312.77106198 energy(sigma->0) = 312.74904508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4224769E-01 (-0.7695468E-03)
number of electron 135.9999980 magnetization 0.3845191
augmentation part -8.1391169 magnetization 1.1094297
Broyden mixing:
rms(total) = 0.15169E+02 rms(broyden)= 0.15169E+02
rms(prec ) = 0.15231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
2.5301 2.5301 1.7620 1.7620 2.0936 2.0936 1.1298 1.1298 1.1722 1.1722
0.7947 0.7947 0.8252 0.8252 0.8878 0.8878 0.8050 0.8050 0.3875 0.7096
0.7096 0.5772 0.5772 0.5775 0.5775 0.6129 0.6129 0.5468 0.5468 0.4928
0.4928 0.4368 0.4368 0.1657 0.2433 0.2433 0.4987 0.4987 0.5072 0.4373
0.4373 0.3318 0.4264 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.30158046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.22325681
PAW double counting = 2261269.42458042 -2260713.61226832
entropy T*S EENTRO = -0.03345255
eigenvalues EBANDS = -676.70650228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.69578894 eV
energy without entropy = 312.72924149 energy(sigma->0) = 312.70693979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8032555E-03 (-0.1922449E-02)
number of electron 135.9999980 magnetization -2.6937663
augmentation part -8.1443328 magnetization -2.0788535
Broyden mixing:
rms(total) = 0.15162E+02 rms(broyden)= 0.15162E+02
rms(prec ) = 0.15224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
1.8282 2.2522 2.2522 2.4411 1.6578 1.6578 1.7544 1.3838 1.3838 1.2805
1.2805 0.3267 0.6494 0.6494 0.9609 0.9609 0.9962 0.8320 0.8320 0.0463
0.7089 0.7089 0.5672 0.5672 0.1764 0.5273 0.5273 0.5837 0.5837 0.4076
0.4076 0.2580 0.3757 0.3757 0.5109 0.5109 0.4565 0.4565 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2284.29223065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.22038559
PAW double counting = 2261460.94084282 -2260905.12929168
entropy T*S EENTRO = -0.03399866
eigenvalues EBANDS = -676.71661299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.69659219 eV
energy without entropy = 312.73059085 energy(sigma->0) = 312.70792508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4076900E+02 (-0.1818842E+02)
number of electron 135.9999981 magnetization -2.4988038
augmentation part -7.8078315 magnetization -1.7159850
Broyden mixing:
rms(total) = 0.17810E+02 rms(broyden)= 0.17810E+02
rms(prec ) = 0.17841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
1.4256 2.4023 1.5516 1.5516 1.8379 1.8379 1.5258 1.5258 1.7658 1.3362
0.3255 0.9328 0.9328 1.0531 1.0531 0.6395 0.6395 0.8256 0.8256 0.0472
0.7196 0.7196 0.5671 0.5671 0.5438 0.5438 0.6341 0.6341 0.1771 0.4143
0.4143 0.4736 0.4736 0.2651 0.2896 0.4534 0.4534 0.3825 0.3825 0.4738
0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2319.94127572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.96746786
PAW double counting = 2137802.55183525 -2137247.39601138
entropy T*S EENTRO = -0.00114897
eigenvalues EBANDS = -631.92861273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.46558754 eV
energy without entropy = 353.46673651 energy(sigma->0) = 353.46597053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1810778E+02 (-0.1712589E+02)
number of electron 135.9999980 magnetization -2.4943725
augmentation part -7.7749200 magnetization -1.7370007
Broyden mixing:
rms(total) = 0.21366E+02 rms(broyden)= 0.21366E+02
rms(prec ) = 0.21384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
1.4229 2.4015 1.5519 1.5519 1.8397 1.8397 1.5257 1.5257 1.7668 1.3378
0.9328 0.9328 1.0528 1.0528 0.3254 0.6393 0.6393 0.8256 0.8256 0.7192
0.7192 0.0471 0.0003 0.5672 0.5672 0.5439 0.5439 0.6339 0.6339 0.1771
0.4143 0.4143 0.4735 0.4735 0.2656 0.2880 0.4536 0.4536 0.3822 0.3822
0.4742 0.4742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2320.65149134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.63488753
PAW double counting = 2200579.44516941 -2199998.83310955
entropy T*S EENTRO = -0.01156762
eigenvalues EBANDS = -633.88901217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.57337015 eV
energy without entropy = 371.58493776 energy(sigma->0) = 371.57722602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.7188697E+01 (-0.3293797E+01)
number of electron 135.9999971 magnetization -0.5812571
augmentation part -8.8242337 magnetization -0.8600509
Broyden mixing:
rms(total) = 0.42174E+03 rms(broyden)= 0.42174E+03
rms(prec ) = 0.42174E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
2.4019 1.2930 1.5597 1.5597 1.8346 1.8346 1.5391 1.5391 1.7836 1.3537
0.9392 0.9392 1.0515 1.0515 0.3251 0.6391 0.6391 0.8262 0.8262 0.7133
0.7133 0.0459 0.5674 0.5674 0.0000 0.0651 0.5447 0.5447 0.6316 0.6316
0.1793 0.4158 0.4158 0.2572 0.2572 0.4684 0.4684 0.4578 0.4578 0.3799
0.3799 0.4748 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2320.65167743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.70422670
PAW double counting = 2200034.46095845 -2199444.24185008
entropy T*S EENTRO = -0.00850380
eigenvalues EBANDS = -650.61829598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.38467340 eV
energy without entropy = 364.39317720 energy(sigma->0) = 364.38750800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2278600E+02 (-0.3679627E+02)
number of electron 135.9999978 magnetization -0.3105595
augmentation part -7.9757720 magnetization 0.3753287
Broyden mixing:
rms(total) = 0.19530E+02 rms(broyden)= 0.19529E+02
rms(prec ) = 0.19556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.4023 1.6448 1.6448 1.6574 1.6574 1.8719 1.5710 1.5710 1.5365 0.5377
0.9704 0.9704 1.0309 1.0309 0.3240 0.6469 0.6469 0.8138 0.8138 0.6305
0.6305 0.7368 0.7368 0.0480 0.0000 0.5699 0.5699 0.6363 0.6363 0.5321
0.5321 0.1772 0.4109 0.4109 0.2590 0.4584 0.4584 0.4885 0.4885 0.4688
0.4688 0.3785 0.3785 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -779.93951876
-Hartree energ DENC = -2328.70515431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.43051100
PAW double counting = 2233828.24442240 -2233272.59881911
entropy T*S EENTRO = 0.00018190
eigenvalues EBANDS = -625.05971210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.59867671 eV
energy without entropy = 341.59849481 energy(sigma->0) = 341.59861608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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