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 2024.09.03 13:52:52
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 0.148 0.117 0.841- 10 1.85 25 2.42
2 0.587 0.663 0.365- 22 2.42
3 0.758 0.532 0.154- 23 1.79
4 0.498 0.368 0.365- 11 2.28 17 2.63
5 0.342 0.538 0.019- 23 1.83 29 2.31
6 0.457 0.120 0.041- 25 2.03
7 0.856 0.516 0.646- 32 0.08 26 2.15
8 0.917 0.182 0.060- 14 1.97 31 2.39
9 0.672 0.876 0.720-
10 0.202 0.040 0.751- 1 1.85
11 0.354 0.469 0.382- 17 1.87 29 2.02 4 2.28 19 2.41
12 0.356 0.812 0.739- 15 2.14 27 2.37
13 0.241 0.835 0.011- 16 2.23 20 2.48
14 0.096 0.178 0.189- 8 1.97
15 0.532 0.781 0.881- 12 2.14 30 2.45
16 0.054 0.767 0.912- 13 2.23 27 2.47
17 0.231 0.414 0.493- 11 1.87 4 2.63
18 0.159 0.363 0.139- 19 2.08 28 2.13
19 0.161 0.461 0.207- 29 2.06 18 2.08 11 2.41
20 0.948 0.856 0.099- 13 2.48
21 0.774 0.688 0.127- 30 2.58
22 0.312 0.708 0.439- 2 2.42
23 0.555 0.513 0.080- 29 1.77 3 1.79 5 1.83
24 0.038 0.874 0.476-
25 0.437 0.163 0.871- 6 2.03 1 2.42
26 0.636 0.521 0.524- 34 1.23 32 2.07 7 2.15
27 0.216 0.705 0.750- 12 2.37 16 2.47
28 0.894 0.391 0.111- 18 2.13
29 0.420 0.490 0.206- 35 1.07 23 1.77 11 2.02 19 2.06 5 2.31
30 0.609 0.801 0.097- 15 2.45 21 2.58
31 0.713 0.257 0.962- 8 2.39
32 0.848 0.515 0.642- 7 0.08 26 2.07
33 0.495 0.461 0.809-
34 0.481 0.529 0.549- 26 1.23
35 0.393 0.438 0.231- 29 1.07
-----------------------------------------------------------------------------
| |
| 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)
0.147664540 0.117070180 0.841109300
0.586679630 0.662796620 0.365138600
0.757852550 0.531674640 0.153846020
0.497553970 0.367602520 0.365091980
0.341776330 0.538051380 0.019248060
0.457294880 0.120355800 0.041183630
0.856051360 0.515617900 0.646088270
0.916514650 0.182400790 0.059795370
0.672252870 0.876372670 0.719830270
0.201852040 0.039831710 0.751118660
0.353526970 0.468650800 0.382390770
0.355669170 0.812237880 0.739129790
0.241023190 0.835461690 0.010562430
0.096189120 0.178124400 0.189139570
0.532426570 0.781048570 0.881301810
0.054214460 0.767314200 0.911633300
0.231139290 0.413663680 0.493276410
0.158850240 0.362583370 0.139184680
0.161052600 0.461399530 0.207319940
0.948044540 0.856424720 0.099246820
0.774380100 0.688049540 0.127425870
0.312321960 0.708272890 0.439106060
0.554685300 0.512628130 0.080434400
0.038485140 0.873660100 0.476252680
0.437178300 0.162858580 0.870760840
0.635557620 0.521359080 0.524151700
0.215883610 0.704787730 0.749722170
0.893774890 0.390836070 0.110781770
0.419661840 0.489573690 0.205626040
0.609372260 0.801204030 0.097369360
0.713037200 0.257411820 0.962191560
0.848160150 0.514759240 0.641861240
0.494624700 0.461371220 0.809455600
0.480736640 0.529289690 0.548882430
0.393269500 0.437947440 0.230871900
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)
0.14766454 0.11707018 0.84110930
0.58667963 0.66279662 0.36513860
0.75785255 0.53167464 0.15384602
0.49755397 0.36760252 0.36509198
0.34177633 0.53805138 0.01924806
0.45729488 0.12035580 0.04118363
0.85605136 0.51561790 0.64608827
0.91651465 0.18240079 0.05979537
0.67225287 0.87637267 0.71983027
0.20185204 0.03983171 0.75111866
0.35352697 0.46865080 0.38239077
0.35566917 0.81223788 0.73912979
0.24102319 0.83546169 0.01056243
0.09618912 0.17812440 0.18913957
0.53242657 0.78104857 0.88130181
0.05421446 0.76731420 0.91163330
0.23113929 0.41366368 0.49327641
0.15885024 0.36258337 0.13918468
0.16105260 0.46139953 0.20731994
0.94804454 0.85642472 0.09924682
0.77438010 0.68804954 0.12742587
0.31232196 0.70827289 0.43910606
0.55468530 0.51262813 0.08043440
0.03848514 0.87366010 0.47625268
0.43717830 0.16285858 0.87076084
0.63555762 0.52135908 0.52415170
0.21588361 0.70478773 0.74972217
0.89377489 0.39083607 0.11078177
0.41966184 0.48957369 0.20562604
0.60937226 0.80120403 0.09736936
0.71303720 0.25741182 0.96219156
0.84816015 0.51475924 0.64186124
0.49462470 0.46137122 0.80945560
0.48073664 0.52928969 0.54888243
0.39326950 0.43794744 0.23087190
position of ions in cartesian coordinates (Angst):
1.13156814 2.30196266 9.11532017
4.49578467 13.03263622 3.95710194
5.80749988 10.45437161 1.66726932
3.81280583 7.22820511 3.95659671
2.61906619 10.57975809 0.20859623
3.50429639 2.36656813 0.44631771
6.56000718 10.13864633 7.00182656
7.02334341 3.58656497 0.64801797
5.15154097 17.23220345 7.80098779
1.54681237 0.78321490 8.14006821
2.70911252 9.21512755 4.14406820
2.72552842 15.97111466 8.01014171
1.84698481 16.42776676 0.11446780
0.73710685 3.50247789 2.04975470
4.08003805 15.35783614 9.55089685
0.41545083 15.08777585 9.87960710
1.77124349 8.13391031 5.34576471
1.21728527 7.12951306 1.50838057
1.23416218 9.07254510 2.24678009
7.26496011 16.83996491 1.07556359
5.93415214 13.52918691 1.38094728
2.39335441 13.92684066 4.75870654
4.25060892 10.07985818 0.87168851
0.29491548 17.17886591 5.16127412
3.35014103 3.20230454 9.43666162
4.87034160 10.25153573 5.68036825
1.65433769 13.85831161 8.12493408
6.84908636 7.68504873 1.20057084
3.21591065 9.62653642 2.22842286
4.66968057 15.75415496 1.05521707
5.46407537 5.06151436 10.42752011
6.49953605 10.12176241 6.95601714
3.79035854 9.07198844 8.77228080
3.68393295 10.40747610 5.94838160
3.01366351 8.61140431 2.50201881
--------------------------------------------------------------------------------------------------------
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 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. 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 1358
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) : 0.3345762E+04 (-0.3823857E+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 = 2225.16659295
-Hartree energ DENC = -2768.24681746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.63528968
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00009456
eigenvalues EBANDS = -159.77936882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3345.76160186 eV
energy without entropy = 3345.76150730 energy(sigma->0) = 3345.76157034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6338234E+03 (-0.6069035E+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 = 2225.16659295
-Hartree energ DENC = -2768.24681746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.63528968
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00006008
eigenvalues EBANDS = -793.60264981
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2711.93816623 eV
energy without entropy = 2711.93822631 energy(sigma->0) = 2711.93818626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1526955E+03 (-0.1419339E+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 = 2225.16659295
-Hartree energ DENC = -2768.24681746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.63528968
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00348480
eigenvalues EBANDS = -946.29471869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2559.24267263 eV
energy without entropy = 2559.24615743 energy(sigma->0) = 2559.24383423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3699567E+02 (-0.3638339E+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 = 2225.16659295
-Hartree energ DENC = -2768.24681746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.63528968
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00604683
eigenvalues EBANDS = -983.29991848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2522.24700448 eV
energy without entropy = 2522.24095765 energy(sigma->0) = 2522.24498887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1263385E+01 (-0.1258398E+01)
number of electron 135.9999991 magnetization 0.0937898
augmentation part -6.9809682 magnetization 0.0760242
Broyden mixing:
rms(total) = 0.12781E+03 rms(broyden)= 0.12781E+03
rms(prec ) = 0.12789E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2768.24681746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.63528968
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00696690
eigenvalues EBANDS = -984.56422343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2520.98361960 eV
energy without entropy = 2520.97665270 energy(sigma->0) = 2520.98129730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4392516E+02 (-0.1262992E+03)
number of electron 136.0000005 magnetization 0.0793481
augmentation part -8.3763046 magnetization 0.1313938
Broyden mixing:
rms(total) = 0.47482E+02 rms(broyden)= 0.47482E+02
rms(prec ) = 0.47905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -3058.19162258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.18445885
PAW double counting = 1658202.05700733 -1657643.25701968
entropy T*S EENTRO = 0.01522698
eigenvalues EBANDS = -745.63505428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2477.05845957 eV
energy without entropy = 2477.04323259 energy(sigma->0) = 2477.05338391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1168977E+03 (-0.1065432E+03)
number of electron 135.9999985 magnetization 0.0575986
augmentation part -6.9590605 magnetization 0.3050523
Broyden mixing:
rms(total) = 0.21548E+02 rms(broyden)= 0.21547E+02
rms(prec ) = 0.22032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4273
0.7454 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2826.76495945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.17292314
PAW double counting = 882434.75147321 -881875.69407599
entropy T*S EENTRO = -0.02247351
eigenvalues EBANDS = -855.39522885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2593.95619292 eV
energy without entropy = 2593.97866644 energy(sigma->0) = 2593.96368409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2809788E+02 (-0.2763375E+02)
number of electron 135.9999983 magnetization 0.0573623
augmentation part -6.7145525 magnetization -0.0841041
Broyden mixing:
rms(total) = 0.30187E+02 rms(broyden)= 0.30187E+02
rms(prec ) = 0.30241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3233
0.7492 0.1103 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2881.50396363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.27217999
PAW double counting = 985968.03776716 -985409.01262922
entropy T*S EENTRO = 0.00930277
eigenvalues EBANDS = -773.45860747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2622.05407027 eV
energy without entropy = 2622.04476750 energy(sigma->0) = 2622.05096935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5225524E+01 (-0.4275918E+01)
number of electron 135.9999983 magnetization 0.0579782
augmentation part -6.8273866 magnetization -0.1436385
Broyden mixing:
rms(total) = 0.34869E+02 rms(broyden)= 0.34869E+02
rms(prec ) = 0.34915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2647
0.7568 0.1555 0.0844 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2881.29575562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.27689164
PAW double counting = 983805.37660945 -983246.34339358
entropy T*S EENTRO = 0.05500289
eigenvalues EBANDS = -778.94140610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2616.82854605 eV
energy without entropy = 2616.77354316 energy(sigma->0) = 2616.81021175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2094502E+01 (-0.6756510E+00)
number of electron 135.9999983 magnetization 0.0498138
augmentation part -6.8742581 magnetization -0.1851307
Broyden mixing:
rms(total) = 0.35356E+02 rms(broyden)= 0.35356E+02
rms(prec ) = 0.35398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3405
0.7597 0.3180 0.3180 0.2562 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2882.90197514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.31122111
PAW double counting = 982645.67898609 -982086.61884382
entropy T*S EENTRO = 0.00100253
eigenvalues EBANDS = -779.36828561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2614.73404359 eV
energy without entropy = 2614.73304106 energy(sigma->0) = 2614.73370941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1230042E+02 (-0.4189506E+01)
number of electron 135.9999983 magnetization 0.0495768
augmentation part -6.9874680 magnetization -0.1803032
Broyden mixing:
rms(total) = 0.15639E+02 rms(broyden)= 0.15639E+02
rms(prec ) = 0.15834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3076
0.7345 0.3521 0.3521 0.2330 0.1240 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2920.36514360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.15484486
PAW double counting = 987015.43100607 -986456.16171442
entropy T*S EENTRO = 0.00270932
eigenvalues EBANDS = -755.57276555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2602.43362761 eV
energy without entropy = 2602.43091829 energy(sigma->0) = 2602.43272451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1081329E+02 (-0.9308166E+00)
number of electron 135.9999984 magnetization 0.0201837
augmentation part -7.0529489 magnetization 0.0283090
Broyden mixing:
rms(total) = 0.11350E+02 rms(broyden)= 0.11350E+02
rms(prec ) = 0.11570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3373
0.7287 0.4011 0.4011 0.3510 0.2145 0.2145 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2923.70050872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.86695618
PAW double counting = 941688.40710807 -941129.22443402
entropy T*S EENTRO = 0.01333823
eigenvalues EBANDS = -741.63600896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2613.24691907 eV
energy without entropy = 2613.23358084 energy(sigma->0) = 2613.24247299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1508413E+02 (-0.1797411E+01)
number of electron 135.9999985 magnetization 0.0105216
augmentation part -7.0864362 magnetization 0.0716250
Broyden mixing:
rms(total) = 0.24671E+02 rms(broyden)= 0.24671E+02
rms(prec ) = 0.24730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3319
0.7249 0.4774 0.4774 0.3736 0.1921 0.1921 0.1678 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2930.56531221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.34257041
PAW double counting = 893930.50420047 -893371.44498538
entropy T*S EENTRO = 0.05920114
eigenvalues EBANDS = -720.13386303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2628.33105122 eV
energy without entropy = 2628.27185008 energy(sigma->0) = 2628.31131751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1127730E+01 (-0.4601445E+00)
number of electron 135.9999987 magnetization 0.0166836
augmentation part -7.1742960 magnetization 0.1259190
Broyden mixing:
rms(total) = 0.32196E+02 rms(broyden)= 0.32196E+02
rms(prec ) = 0.32238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
0.6984 0.4743 0.4743 0.3151 0.3773 0.2635 0.2340 0.2340 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2935.26774717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.95773712
PAW double counting = 888612.63497182 -888053.57274686
entropy T*S EENTRO = 0.04572593
eigenvalues EBANDS = -714.67806619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2629.45878107 eV
energy without entropy = 2629.41305513 energy(sigma->0) = 2629.44353909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2048797E+01 (-0.1745870E+00)
number of electron 135.9999988 magnetization 0.0179278
augmentation part -7.2234550 magnetization 0.0954401
Broyden mixing:
rms(total) = 0.33328E+02 rms(broyden)= 0.33328E+02
rms(prec ) = 0.33359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
0.6999 0.4645 0.4645 0.3803 0.2676 0.2369 0.2369 0.2376 0.0500 0.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2934.72626505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.94780090
PAW double counting = 869746.87275048 -869187.90990924
entropy T*S EENTRO = -0.00635602
eigenvalues EBANDS = -713.02922234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2631.50757759 eV
energy without entropy = 2631.51393361 energy(sigma->0) = 2631.50969626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1327429E+01 (-0.9240956E-01)
number of electron 135.9999989 magnetization 0.0177222
augmentation part -7.2505645 magnetization 0.1222159
Broyden mixing:
rms(total) = 0.35011E+02 rms(broyden)= 0.35011E+02
rms(prec ) = 0.35038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3120
0.7008 0.4675 0.4675 0.3493 0.3854 0.2696 0.2351 0.2351 0.0500 0.1359
0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2936.18677089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.92669950
PAW double counting = 840292.66090662 -839733.74291315
entropy T*S EENTRO = -0.00546507
eigenvalues EBANDS = -710.21843211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.83500655 eV
energy without entropy = 2632.84047162 energy(sigma->0) = 2632.83682824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2332707E-01 (-0.1392594E-01)
number of electron 135.9999988 magnetization 0.0103142
augmentation part -7.2361151 magnetization 0.1083251
Broyden mixing:
rms(total) = 0.36127E+02 rms(broyden)= 0.36127E+02
rms(prec ) = 0.36152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4006
0.6813 0.6813 0.7012 0.4980 0.4980 0.4071 0.2371 0.2371 0.2785 0.2688
0.2688 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2935.31353913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.96410494
PAW double counting = 836212.96548859 -835654.04820156
entropy T*S EENTRO = -0.00551233
eigenvalues EBANDS = -711.03017766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.85833362 eV
energy without entropy = 2632.86384595 energy(sigma->0) = 2632.86017106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4778728E-01 (-0.3113243E-01)
number of electron 135.9999989 magnetization -0.0139515
augmentation part -7.2729819 magnetization 0.2578210
Broyden mixing:
rms(total) = 0.34508E+02 rms(broyden)= 0.34508E+02
rms(prec ) = 0.34533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4452
0.9306 0.9306 0.7021 0.5405 0.5405 0.2393 0.2393 0.3280 0.3280 0.3678
0.2956 0.2956 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2933.89817429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.84854095
PAW double counting = 895781.56997025 -895222.61525743
entropy T*S EENTRO = 0.00272089
eigenvalues EBANDS = -712.55897822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.90612090 eV
energy without entropy = 2632.90340002 energy(sigma->0) = 2632.90521394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1878706E-01 (-0.7483479E-01)
number of electron 135.9999990 magnetization -0.1379982
augmentation part -7.2788713 magnetization 0.8798035
Broyden mixing:
rms(total) = 0.33657E+02 rms(broyden)= 0.33657E+02
rms(prec ) = 0.33677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4251
0.9647 0.9647 0.7044 0.5397 0.5397 0.2397 0.2397 0.3306 0.3306 0.3845
0.2782 0.2782 0.0500 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2933.38547650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.74433453
PAW double counting = 950651.24527048 -950092.25204206
entropy T*S EENTRO = 0.02285273
eigenvalues EBANDS = -713.25331693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.88733384 eV
energy without entropy = 2632.86448111 energy(sigma->0) = 2632.87971626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6892967E+00 (-0.2216985E+00)
number of electron 135.9999989 magnetization -0.1535297
augmentation part -7.2646582 magnetization 1.1753533
Broyden mixing:
rms(total) = 0.31792E+02 rms(broyden)= 0.31792E+02
rms(prec ) = 0.31814E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4160
0.9861 0.9861 0.7076 0.5364 0.5364 0.3804 0.3268 0.3268 0.2952 0.2952
0.2393 0.2393 0.0500 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2931.30913720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.04809951
PAW double counting = 1034208.02534175 -1033648.94430331
entropy T*S EENTRO = 0.02140272
eigenvalues EBANDS = -716.80154792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.19803719 eV
energy without entropy = 2632.17663446 energy(sigma->0) = 2632.19090294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7016327E+00 (-0.5614775E-01)
number of electron 135.9999989 magnetization -0.1172516
augmentation part -7.2535972 magnetization 1.2610451
Broyden mixing:
rms(total) = 0.30407E+02 rms(broyden)= 0.30407E+02
rms(prec ) = 0.30434E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
1.0098 1.0098 0.6951 0.4705 0.4705 0.5617 0.5617 0.2399 0.2399 0.3626
0.3626 0.4161 0.3201 0.3201 0.2849 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2931.23534214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.12104134
PAW double counting = 1069703.99703424 -1069144.89517449
entropy T*S EENTRO = 0.03151966
eigenvalues EBANDS = -717.53497206
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2631.49640452 eV
energy without entropy = 2631.46488485 energy(sigma->0) = 2631.48589796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1251371E+01 (-0.1540610E+00)
number of electron 135.9999994 magnetization -0.1561374
augmentation part -7.4144898 magnetization 1.3017676
Broyden mixing:
rms(total) = 0.31026E+02 rms(broyden)= 0.31026E+02
rms(prec ) = 0.31046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5091
1.2508 1.2508 0.6074 0.6074 0.5780 0.5780 0.6946 0.2400 0.2400 0.4843
0.3940 0.3940 0.0500 0.3253 0.3253 0.3443 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2932.08058561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.18451611
PAW double counting = 1057726.35521144 -1057167.29664074
entropy T*S EENTRO = 0.02981166
eigenvalues EBANDS = -715.32988593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.74777537 eV
energy without entropy = 2632.71796370 energy(sigma->0) = 2632.73783814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.9849552E-01 (-0.3242477E+00)
number of electron 135.9999991 magnetization -0.2242134
augmentation part -7.2884331 magnetization 1.6121617
Broyden mixing:
rms(total) = 0.30662E+02 rms(broyden)= 0.30662E+02
rms(prec ) = 0.30686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
1.3066 1.3066 0.6359 0.6359 0.7095 0.5807 0.5807 0.2400 0.2400 0.3979
0.3979 0.4420 0.0500 0.3186 0.3186 0.3336 0.2968 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.02459536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.87997907
PAW double counting = 1098642.51922672 -1098083.43650014
entropy T*S EENTRO = 0.00133038
eigenvalues EBANDS = -719.58759229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.84627089 eV
energy without entropy = 2632.84494051 energy(sigma->0) = 2632.84582743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4221059E+00 (-0.1630754E+00)
number of electron 135.9999991 magnetization -0.2746268
augmentation part -7.2783403 magnetization 2.2622620
Broyden mixing:
rms(total) = 0.31224E+02 rms(broyden)= 0.31224E+02
rms(prec ) = 0.31242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
1.3229 1.3229 0.6547 0.6547 0.7095 0.5761 0.5761 0.3939 0.3939 0.2400
0.2400 0.4373 0.3159 0.3159 0.3637 0.2900 0.0500 0.1960 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.02843716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.54993615
PAW double counting = 1150492.28365268 -1149933.19314975
entropy T*S EENTRO = 0.05279230
eigenvalues EBANDS = -719.55092575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2633.26837681 eV
energy without entropy = 2633.21558451 energy(sigma->0) = 2633.25077938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.4513807E+00 (-0.8466632E-01)
number of electron 135.9999992 magnetization -0.3592157
augmentation part -7.2815552 magnetization 2.3090070
Broyden mixing:
rms(total) = 0.30276E+02 rms(broyden)= 0.30276E+02
rms(prec ) = 0.30298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5137
1.3970 1.3970 0.7678 0.7678 0.7210 0.5742 0.5742 0.3420 0.3420 0.2400
0.2400 0.4149 0.4149 0.0500 0.3951 0.3951 0.3364 0.3364 0.2974 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2927.41788158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.19793719
PAW double counting = 1177398.70406938 -1176839.60521667
entropy T*S EENTRO = 0.02439393
eigenvalues EBANDS = -720.94481239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.81699613 eV
energy without entropy = 2632.79260220 energy(sigma->0) = 2632.80886482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5531964E+00 (-0.1269131E+00)
number of electron 135.9999990 magnetization -0.3615873
augmentation part -7.2335504 magnetization 2.2654975
Broyden mixing:
rms(total) = 0.27652E+02 rms(broyden)= 0.27652E+02
rms(prec ) = 0.27674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5330
1.5257 1.5257 0.8633 0.8633 0.7162 0.5719 0.5719 0.4125 0.4125 0.2400
0.2400 0.4124 0.4124 0.0500 0.3422 0.3422 0.4132 0.3254 0.3254 0.3415
0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2926.21929483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.10413666
PAW double counting = 1251461.95362421 -1250902.81246843
entropy T*S EENTRO = 0.03468603
eigenvalues EBANDS = -722.73659839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2633.37019258 eV
energy without entropy = 2633.33550655 energy(sigma->0) = 2633.35863057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4415896E+00 (-0.5652219E-01)
number of electron 135.9999991 magnetization -0.4423497
augmentation part -7.2554860 magnetization 2.2345582
Broyden mixing:
rms(total) = 0.28235E+02 rms(broyden)= 0.28235E+02
rms(prec ) = 0.28257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
1.6285 1.6285 1.0002 1.0002 0.7208 0.5832 0.5832 0.4556 0.4556 0.4281
0.4281 0.2400 0.2400 0.0500 0.3655 0.3655 0.4025 0.4025 0.3233 0.3233
0.2889 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2925.95203637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.43693086
PAW double counting = 1256095.43849465 -1255536.34670804
entropy T*S EENTRO = 0.02848573
eigenvalues EBANDS = -723.05708274
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2632.92860302 eV
energy without entropy = 2632.90011729 energy(sigma->0) = 2632.91910777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9622077E+00 (-0.7188609E-01)
number of electron 135.9999996 magnetization -0.5593295
augmentation part -7.3838349 magnetization 2.5901388
Broyden mixing:
rms(total) = 0.26277E+02 rms(broyden)= 0.26277E+02
rms(prec ) = 0.26301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5604
1.7065 1.7065 1.0870 1.0870 0.7051 0.5459 0.5459 0.4944 0.4944 0.4580
0.4580 0.2400 0.2400 0.0500 0.3788 0.3788 0.4040 0.4040 0.3164 0.3164
0.2847 0.2941 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.21411382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.27860572
PAW double counting = 1317921.51342258 -1317362.41968403
entropy T*S EENTRO = 0.02007696
eigenvalues EBANDS = -720.98466587
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2633.89081074 eV
energy without entropy = 2633.87073379 energy(sigma->0) = 2633.88411843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4472614E+00 (-0.6452906E-01)
number of electron 136.0000000 magnetization -0.6417734
augmentation part -7.3664371 magnetization 2.9338187
Broyden mixing:
rms(total) = 0.24474E+02 rms(broyden)= 0.24474E+02
rms(prec ) = 0.24500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5689
1.7330 1.7330 1.2248 1.2248 0.6082 0.6082 0.6609 0.4573 0.4573 0.4981
0.4981 0.2400 0.2400 0.0500 0.3818 0.3818 0.4281 0.4281 0.3323 0.3323
0.3526 0.2999 0.2784 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2926.98075422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.96976329
PAW double counting = 1378572.41836110 -1378013.31751901
entropy T*S EENTRO = -0.00826266
eigenvalues EBANDS = -722.95289318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2633.44354937 eV
energy without entropy = 2633.45181204 energy(sigma->0) = 2633.44630360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1584414E+01 (-0.1509284E+00)
number of electron 136.0000003 magnetization -0.6422809
augmentation part -7.4800255 magnetization 3.9063916
Broyden mixing:
rms(total) = 0.22890E+02 rms(broyden)= 0.22890E+02
rms(prec ) = 0.22921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.7316 1.7316 1.2241 1.2241 0.6074 0.6074 0.6629 0.4579 0.4579 0.4958
0.4958 0.2400 0.2400 0.3817 0.3817 0.4265 0.4265 0.0500 0.3321 0.3321
0.3557 0.3004 0.2785 0.0936 0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2925.89879909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.66561788
PAW double counting = 1442700.51050287 -1442141.37350564
entropy T*S EENTRO = -0.01225426
eigenvalues EBANDS = -724.78674337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2635.02796328 eV
energy without entropy = 2635.04021754 energy(sigma->0) = 2635.03204804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7826754E-01 (-0.1914754E-01)
number of electron 136.0000003 magnetization -0.7952702
augmentation part -7.4756253 magnetization 3.6747769
Broyden mixing:
rms(total) = 0.23361E+02 rms(broyden)= 0.23361E+02
rms(prec ) = 0.23392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
1.5140 1.5140 1.2564 1.2564 0.4443 0.6467 0.6467 0.6415 0.5104 0.5104
0.4481 0.4481 0.5738 0.2400 0.2400 0.0500 0.3779 0.3779 0.3616 0.3616
0.3292 0.3292 0.2933 0.2769 0.2087 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2925.99032742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.70911955
PAW double counting = 1442923.33729985 -1442364.19859263
entropy T*S EENTRO = -0.01332659
eigenvalues EBANDS = -724.73061857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2634.94969574 eV
energy without entropy = 2634.96302233 energy(sigma->0) = 2634.95413794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3203380E+01 (-0.5770722E+00)
number of electron 135.9999983 magnetization -0.8660787
augmentation part -7.9081940 magnetization 4.4724504
Broyden mixing:
rms(total) = 0.20288E+02 rms(broyden)= 0.20288E+02
rms(prec ) = 0.20364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
1.4165 1.4165 1.1355 1.1355 0.5325 0.6436 0.6436 0.6814 0.6814 0.5038
0.5038 0.4664 0.4664 0.3751 0.3751 0.2400 0.2400 0.0500 0.3751 0.3751
0.3326 0.3326 0.3328 0.3328 0.2941 0.2770 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.13164145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.80859187
PAW double counting = 1562025.49099532 -1561466.24937344
entropy T*S EENTRO = -0.02768131
eigenvalues EBANDS = -725.37501225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2638.15307565 eV
energy without entropy = 2638.18075696 energy(sigma->0) = 2638.16230276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1552100E+01 (-0.2131313E+00)
number of electron 135.9999998 magnetization -0.9609745
augmentation part -7.6846597 magnetization 4.7411282
Broyden mixing:
rms(total) = 0.20120E+02 rms(broyden)= 0.20120E+02
rms(prec ) = 0.20178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.4159 1.4159 1.1880 1.1880 0.5981 0.6801 0.6801 0.4494 0.4494 0.4976
0.4976 0.6109 0.6109 0.4587 0.4587 0.2400 0.2400 0.0500 0.3761 0.3761
0.3344 0.3344 0.3615 0.3615 0.2938 0.2779 0.1544 0.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2926.75926212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.44235360
PAW double counting = 1601011.88855784 -1600452.61578575
entropy T*S EENTRO = -0.04375979
eigenvalues EBANDS = -726.57660130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.70517592 eV
energy without entropy = 2639.74893571 energy(sigma->0) = 2639.71976251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1774665E+01 (-0.2582140E+00)
number of electron 135.9999995 magnetization -1.0470805
augmentation part -7.8937786 magnetization 4.4437202
Broyden mixing:
rms(total) = 0.21635E+02 rms(broyden)= 0.21635E+02
rms(prec ) = 0.21705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.4238 1.4238 1.1902 1.1902 0.6534 0.6702 0.6702 0.6365 0.6365 0.4710
0.4710 0.4872 0.4872 0.4665 0.4665 0.2400 0.2400 0.3757 0.3757 0.0500
0.3335 0.3335 0.3592 0.3592 0.2922 0.2763 0.1743 0.1743 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2931.81004153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.58079841
PAW double counting = 1562141.82034683 -1561582.58415263
entropy T*S EENTRO = -0.02368755
eigenvalues EBANDS = -722.14553611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2637.93051124 eV
energy without entropy = 2637.95419879 energy(sigma->0) = 2637.93840709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4560261E+00 (-0.1172858E+00)
number of electron 135.9999994 magnetization -0.9920829
augmentation part -7.7230985 magnetization 5.1074448
Broyden mixing:
rms(total) = 0.22160E+02 rms(broyden)= 0.22160E+02
rms(prec ) = 0.22207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
1.3761 1.3761 1.0627 1.0627 0.5217 0.5217 0.7129 0.7129 0.6753 0.6753
0.5046 0.5046 0.5022 0.5022 0.4743 0.4743 0.2400 0.2400 0.3759 0.3759
0.0500 0.3373 0.3373 0.3550 0.3550 0.2875 0.2712 0.1940 0.1940 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2930.32493038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.25253454
PAW double counting = 1531312.03357768 -1530752.82155947
entropy T*S EENTRO = -0.01532116
eigenvalues EBANDS = -722.48707546
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2638.38653732 eV
energy without entropy = 2638.40185848 energy(sigma->0) = 2638.39164438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6009300E+00 (-0.2073324E-01)
number of electron 135.9999993 magnetization -0.9961231
augmentation part -7.7267848 magnetization 4.8528800
Broyden mixing:
rms(total) = 0.22079E+02 rms(broyden)= 0.22079E+02
rms(prec ) = 0.22130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4998
1.3735 1.3735 1.0695 1.0695 0.5292 0.5292 0.7095 0.7095 0.6713 0.6713
0.5101 0.5101 0.4972 0.4972 0.4753 0.4753 0.2400 0.2400 0.3758 0.3758
0.3368 0.3368 0.3551 0.3551 0.0500 0.2877 0.2716 0.1934 0.1934 0.1790
0.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.89734907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.37672466
PAW double counting = 1556998.08500462 -1556438.83545301
entropy T*S EENTRO = -0.01862787
eigenvalues EBANDS = -723.22376335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2638.98746731 eV
energy without entropy = 2639.00609518 energy(sigma->0) = 2638.99367660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3757567E-01 (-0.2570332E-02)
number of electron 135.9999993 magnetization -0.9954335
augmentation part -7.7244227 magnetization 4.8682289
Broyden mixing:
rms(total) = 0.22137E+02 rms(broyden)= 0.22137E+02
rms(prec ) = 0.22187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4908
1.3679 1.3679 1.0721 1.0721 0.5413 0.5413 0.7085 0.7085 0.6703 0.6703
0.5088 0.5088 0.4975 0.4975 0.4748 0.4748 0.2400 0.2400 0.3759 0.3759
0.3373 0.3373 0.3547 0.3547 0.0500 0.2876 0.2713 0.1913 0.1913 0.1864
0.1143 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.97085471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.36507592
PAW double counting = 1556834.69477081 -1556275.44910749
entropy T*S EENTRO = -0.01896655
eigenvalues EBANDS = -723.12010381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.02504297 eV
energy without entropy = 2639.04400952 energy(sigma->0) = 2639.03136516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3050057E-01 (-0.3179753E-03)
number of electron 135.9999993 magnetization -0.9956334
augmentation part -7.7310043 magnetization 4.8715226
Broyden mixing:
rms(total) = 0.22195E+02 rms(broyden)= 0.22195E+02
rms(prec ) = 0.22246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
1.3660 1.3660 1.0710 1.0710 0.5476 0.5476 0.7076 0.7076 0.6714 0.6714
0.5061 0.5061 0.5002 0.5002 0.4738 0.4738 0.2400 0.2400 0.3760 0.3760
0.3373 0.3373 0.3555 0.3555 0.0500 0.2876 0.2711 0.1767 0.1767 0.1973
0.1973 0.1764 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2930.05306515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.35179220
PAW double counting = 1557512.24777171 -1556953.00004328
entropy T*S EENTRO = -0.01800423
eigenvalues EBANDS = -723.08470509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2638.99454241 eV
energy without entropy = 2639.01254663 energy(sigma->0) = 2639.00054382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1413415E-01 (-0.5435254E-03)
number of electron 135.9999993 magnetization -0.9715077
augmentation part -7.7343979 magnetization 4.9090120
Broyden mixing:
rms(total) = 0.22177E+02 rms(broyden)= 0.22177E+02
rms(prec ) = 0.22228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
1.3587 1.3587 1.1665 1.1665 0.6128 0.6271 0.6271 0.6804 0.6804 0.5535
0.5535 0.6335 0.6335 0.5515 0.5515 0.4504 0.4504 0.4095 0.4095 0.2400
0.2400 0.0500 0.3769 0.3769 0.4040 0.4040 0.3403 0.3403 0.2887 0.2734
0.2332 0.2332 0.2103 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2930.01255370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.29860848
PAW double counting = 1560489.53889651 -1559930.28879887
entropy T*S EENTRO = -0.01803629
eigenvalues EBANDS = -723.16660327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.00867655 eV
energy without entropy = 2639.02671284 energy(sigma->0) = 2639.01468865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.3974409E-01 (-0.2411162E+00)
number of electron 135.9999999 magnetization -0.9132734
augmentation part -7.9836836 magnetization 4.5247470
Broyden mixing:
rms(total) = 0.21079E+02 rms(broyden)= 0.21079E+02
rms(prec ) = 0.21162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5171
1.3375 1.3375 1.1342 1.1342 0.7199 0.7199 0.5956 0.5531 0.5531 0.6564
0.6564 0.6022 0.6022 0.6650 0.6650 0.4482 0.4482 0.4175 0.4175 0.2400
0.2400 0.0500 0.3773 0.3773 0.3919 0.3919 0.3370 0.3370 0.2886 0.2752
0.2536 0.2536 0.2058 0.2058 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2930.78844029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.49030000
PAW double counting = 1598330.30961412 -1597771.03117884
entropy T*S EENTRO = -0.01469029
eigenvalues EBANDS = -724.19096471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.04842064 eV
energy without entropy = 2639.06311093 energy(sigma->0) = 2639.05331741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1452141E-02 (-0.5336255E-01)
number of electron 135.9999998 magnetization -0.8673383
augmentation part -7.9193516 magnetization 4.3154538
Broyden mixing:
rms(total) = 0.20904E+02 rms(broyden)= 0.20904E+02
rms(prec ) = 0.20981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.3302 1.3302 1.1551 1.1551 0.7501 0.7501 0.5907 0.5478 0.5478 0.6481
0.6481 0.6106 0.6106 0.6526 0.6526 0.4468 0.4468 0.4194 0.4194 0.2400
0.2400 0.3776 0.3776 0.3935 0.3935 0.3375 0.3375 0.0500 0.2885 0.2747
0.2399 0.2399 0.1881 0.1881 0.1853 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.68427731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.20107497
PAW double counting = 1621298.78966621 -1620739.48687157
entropy T*S EENTRO = -0.01960373
eigenvalues EBANDS = -725.60525078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.04696850 eV
energy without entropy = 2639.06657223 energy(sigma->0) = 2639.05350308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4726915E+00 (-0.9599555E-02)
number of electron 135.9999999 magnetization -0.7510536
augmentation part -7.9612393 magnetization 4.3650008
Broyden mixing:
rms(total) = 0.20955E+02 rms(broyden)= 0.20955E+02
rms(prec ) = 0.21038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
1.3335 1.3335 0.9296 0.9296 1.0307 1.0307 0.5381 0.8138 0.8138 0.5404
0.5404 0.6721 0.6721 0.5191 0.5191 0.4623 0.4623 0.5182 0.5182 0.2400
0.2400 0.3766 0.3766 0.0500 0.3760 0.3760 0.4008 0.4008 0.3417 0.3417
0.2894 0.2774 0.2621 0.2621 0.2422 0.2074 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.61657888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.32158286
PAW double counting = 1628068.82799154 -1627509.51440807
entropy T*S EENTRO = -0.02142591
eigenvalues EBANDS = -726.03409943
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2638.57427704 eV
energy without entropy = 2638.59570295 energy(sigma->0) = 2638.58141901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1632031E+00 (-0.4878686E-01)
number of electron 135.9999998 magnetization -0.9425962
augmentation part -7.8602678 magnetization 4.0901422
Broyden mixing:
rms(total) = 0.21257E+02 rms(broyden)= 0.21257E+02
rms(prec ) = 0.21326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
1.2928 1.2928 0.8904 0.8904 1.0349 1.0349 0.6970 0.8592 0.8592 0.5873
0.5873 0.4264 0.5932 0.5932 0.6298 0.6298 0.4516 0.4516 0.4798 0.4798
0.2400 0.2400 0.0500 0.3739 0.3739 0.3721 0.3721 0.4039 0.4039 0.3436
0.3436 0.2926 0.2820 0.2620 0.2620 0.2529 0.2072 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2927.25798704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.92467911
PAW double counting = 1617752.28587654 -1617192.94417738
entropy T*S EENTRO = 0.00401863
eigenvalues EBANDS = -728.00635831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2638.41107397 eV
energy without entropy = 2638.40705534 energy(sigma->0) = 2638.40973443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1155812E+01 (-0.3314379E-01)
number of electron 135.9999996 magnetization -1.0613360
augmentation part -7.8292121 magnetization 4.0986003
Broyden mixing:
rms(total) = 0.21531E+02 rms(broyden)= 0.21531E+02
rms(prec ) = 0.21595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
1.2099 1.2099 1.2055 1.2055 1.3229 0.7641 0.8586 0.8362 0.8362 0.5735
0.5735 0.4691 0.6941 0.6941 0.6065 0.6065 0.4551 0.4551 0.4834 0.4834
0.2400 0.2400 0.4041 0.4041 0.0500 0.3736 0.3736 0.3935 0.3935 0.3429
0.3429 0.2824 0.2824 0.2928 0.2773 0.2507 0.2507 0.2070 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.60150753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.09681306
PAW double counting = 1613879.75643981 -1613320.44975363
entropy T*S EENTRO = 0.00215433
eigenvalues EBANDS = -726.29801474
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.56688582 eV
energy without entropy = 2639.56473149 energy(sigma->0) = 2639.56616771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7743414E+00 (-0.1381922E-01)
number of electron 135.9999995 magnetization -1.0880479
augmentation part -7.8210569 magnetization 4.2098571
Broyden mixing:
rms(total) = 0.21015E+02 rms(broyden)= 0.21014E+02
rms(prec ) = 0.21079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
1.3979 1.3979 1.1888 1.1888 1.2950 0.7841 0.8999 0.5685 0.5685 0.7903
0.7903 0.7488 0.7488 0.4763 0.6168 0.6168 0.4559 0.4559 0.4904 0.4904
0.2400 0.2400 0.4115 0.4115 0.0500 0.3749 0.3749 0.3969 0.3969 0.3414
0.3414 0.2772 0.2772 0.2917 0.2792 0.2529 0.2529 0.2482 0.2071 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.29709235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.41404959
PAW double counting = 1641889.80241690 -1641330.51750666
entropy T*S EENTRO = 0.00394396
eigenvalues EBANDS = -726.49086574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2640.34122717 eV
energy without entropy = 2640.33728321 energy(sigma->0) = 2640.33991252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2703011E-01 (-0.5003826E-02)
number of electron 135.9999995 magnetization -1.1146224
augmentation part -7.8287011 magnetization 4.1908537
Broyden mixing:
rms(total) = 0.20950E+02 rms(broyden)= 0.20950E+02
rms(prec ) = 0.21015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
1.4724 1.4724 1.3956 1.1353 1.1353 0.7687 0.8974 0.8974 0.8206 0.5707
0.5707 0.6337 0.6337 0.4624 0.4624 0.6774 0.6774 0.4553 0.4553 0.4713
0.4713 0.2400 0.2400 0.4525 0.4525 0.0500 0.3767 0.3767 0.3981 0.3981
0.3448 0.3448 0.3510 0.3510 0.2592 0.2592 0.2910 0.2811 0.2558 0.2070
0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2928.45817670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.36135637
PAW double counting = 1653908.13059256 -1653348.84786997
entropy T*S EENTRO = 0.00143043
eigenvalues EBANDS = -726.40480354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2640.31419707 eV
energy without entropy = 2640.31276664 energy(sigma->0) = 2640.31372026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3071051E+00 (-0.1191748E-01)
number of electron 135.9999995 magnetization -1.1059512
augmentation part -7.8311206 magnetization 4.1709731
Broyden mixing:
rms(total) = 0.21046E+02 rms(broyden)= 0.21046E+02
rms(prec ) = 0.21112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5430
1.4266 1.4266 1.3873 1.1356 1.1356 0.7787 0.9074 0.9074 0.5736 0.5736
0.7987 0.4752 0.6309 0.6309 0.6743 0.6743 0.4551 0.4551 0.3374 0.3374
0.4698 0.4698 0.2400 0.2400 0.4471 0.4471 0.0500 0.3763 0.3763 0.3978
0.3978 0.3456 0.3456 0.3585 0.3585 0.2597 0.2597 0.2909 0.2815 0.2566
0.2070 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.36929057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.79591228
PAW double counting = 1634616.11381903 -1634056.85108590
entropy T*S EENTRO = -0.00080837
eigenvalues EBANDS = -725.34401060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2640.00709197 eV
energy without entropy = 2640.00790034 energy(sigma->0) = 2640.00736142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3153162E+00 (-0.9663277E-02)
number of electron 135.9999994 magnetization -1.2136820
augmentation part -7.8058726 magnetization 4.1012389
Broyden mixing:
rms(total) = 0.21359E+02 rms(broyden)= 0.21358E+02
rms(prec ) = 0.21421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5804
1.7552 1.7552 1.4495 1.1765 1.1765 0.7664 0.6922 0.8268 0.8268 0.8126
0.8126 0.5663 0.5663 0.4831 0.6611 0.6611 0.7894 0.5736 0.5736 0.4552
0.4552 0.4567 0.4567 0.2400 0.2400 0.4267 0.4267 0.0500 0.3743 0.3743
0.4132 0.4132 0.3965 0.3965 0.3465 0.3465 0.2906 0.2822 0.2606 0.2606
0.2578 0.2070 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.41892899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.40088452
PAW double counting = 1622882.47052760 -1622323.21083007
entropy T*S EENTRO = 0.00606691
eigenvalues EBANDS = -725.00855578
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2639.69177580 eV
energy without entropy = 2639.68570889 energy(sigma->0) = 2639.68975350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5720164E+00 (-0.8275068E-02)
number of electron 135.9999993 magnetization -1.2970664
augmentation part -7.8005531 magnetization 4.1015316
Broyden mixing:
rms(total) = 0.20959E+02 rms(broyden)= 0.20959E+02
rms(prec ) = 0.21023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
1.7706 1.7706 1.4486 1.1808 1.1808 0.7656 0.7024 0.8204 0.8204 0.8247
0.8247 0.5662 0.5662 0.6634 0.6634 0.4829 0.7770 0.5780 0.5780 0.4552
0.4552 0.4574 0.4574 0.2400 0.2400 0.4286 0.4286 0.3744 0.3744 0.4112
0.4112 0.3955 0.3955 0.3465 0.3465 0.0500 0.2606 0.2606 0.2906 0.2822
0.2577 0.2070 0.2070 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.98346792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.92239260
PAW double counting = 1656882.76924932 -1656323.52640170
entropy T*S EENTRO = 0.00167045
eigenvalues EBANDS = -724.32924599
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2640.26379221 eV
energy without entropy = 2640.26212175 energy(sigma->0) = 2640.26323539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1765821E+00 (-0.1092776E-01)
number of electron 135.9999992 magnetization -3.6854637
augmentation part -7.7475573 magnetization 1.8359026
Broyden mixing:
rms(total) = 0.20877E+02 rms(broyden)= 0.20877E+02
rms(prec ) = 0.20934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5566
1.5646 1.5646 1.6671 1.1193 1.1193 0.7449 0.9018 0.9018 0.5021 0.5021
0.7895 0.7895 0.6442 0.6442 0.3602 0.3602 0.4430 0.4430 0.4771 0.4771
0.0452 0.1364 0.1364 0.4703 0.4703 0.3884 0.3884 0.4543 0.4543 0.4243
0.4072 0.4072 0.1207 0.3241 0.3241 0.2731 0.2731 0.1967 0.2579 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2929.81021872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.15372759
PAW double counting = 1668293.65199052 -1667734.42228328
entropy T*S EENTRO = 0.00855982
eigenvalues EBANDS = -724.08832706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2640.44037433 eV
energy without entropy = 2640.43181451 energy(sigma->0) = 2640.43752105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2068538E+02 (-0.7353310E+01)
number of electron 135.9999992 magnetization -3.0659780
augmentation part -7.5425748 magnetization 3.3058972
Broyden mixing:
rms(total) = 0.33165E+02 rms(broyden)= 0.33165E+02
rms(prec ) = 0.33171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
1.7147 1.3581 1.3581 1.1699 1.1699 0.7877 0.9662 0.9662 0.4876 0.4876
0.7170 0.7170 0.6495 0.6495 0.5930 0.5930 0.2155 0.2155 0.3670 0.3670
0.5519 0.1160 0.1160 0.4482 0.4482 0.3265 0.3265 0.3889 0.3889 0.4401
0.3845 0.3845 0.3665 0.3665 0.1319 0.2749 0.2749 0.1824 0.2608 0.2608
0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2949.47932108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.59159167
PAW double counting = 1068535.25431226 -1067977.06351006
entropy T*S EENTRO = -0.00238204
eigenvalues EBANDS = -693.24613795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2661.12575010 eV
energy without entropy = 2661.12813214 energy(sigma->0) = 2661.12654412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1614754E+02 (-0.3285064E+01)
number of electron 135.9999990 magnetization -2.9393299
augmentation part -7.2979612 magnetization 2.5822865
Broyden mixing:
rms(total) = 0.34433E+02 rms(broyden)= 0.34433E+02
rms(prec ) = 0.34447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5376
1.6911 1.3463 1.3463 1.2127 1.2127 0.8008 0.9579 0.9579 0.5835 0.5053
0.7299 0.7299 0.6324 0.6324 0.1447 0.5968 0.5968 0.3876 0.3876 0.2956
0.2956 0.5563 0.0370 0.0370 0.3161 0.3161 0.4410 0.4410 0.3914 0.3914
0.0876 0.4475 0.3862 0.3862 0.3548 0.3548 0.2915 0.2915 0.1833 0.2672
0.2672 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2949.80022012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.36413024
PAW double counting = 990119.49416173 -989561.49324173
entropy T*S EENTRO = 0.02703230
eigenvalues EBANDS = -699.13976989
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2644.97821271 eV
energy without entropy = 2644.95118041 energy(sigma->0) = 2644.96920194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3617766E+01 (-0.5495813E+00)
number of electron 135.9999989 magnetization -2.8365099
augmentation part -7.2700711 magnetization 2.4158632
Broyden mixing:
rms(total) = 0.39477E+02 rms(broyden)= 0.39477E+02
rms(prec ) = 0.39493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
1.7210 1.3511 1.3511 1.1657 1.1657 0.9931 0.9931 0.7535 0.7245 0.7245
0.5402 0.4654 0.6320 0.6320 0.2089 0.2627 0.2627 0.6279 0.5729 0.5729
0.3396 0.3396 0.0368 0.4581 0.4581 0.4636 0.4636 0.2901 0.2901 0.4498
0.3178 0.3178 0.3898 0.3898 0.1051 0.2985 0.2985 0.1444 0.2620 0.2620
0.2819 0.2819 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2949.12475093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.70397490
PAW double counting = 978435.18886624 -977877.19261603
entropy T*S EENTRO = 0.01755956
eigenvalues EBANDS = -701.07901754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2641.36044704 eV
energy without entropy = 2641.34288748 energy(sigma->0) = 2641.35459386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1155369E+01 (-0.3080442E+00)
number of electron 135.9999992 magnetization -2.6548796
augmentation part -7.3241977 magnetization 2.1917578
Broyden mixing:
rms(total) = 0.40367E+02 rms(broyden)= 0.40367E+02
rms(prec ) = 0.40389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
1.7386 1.3634 1.3634 1.1584 1.1584 0.7514 0.9921 0.9921 0.5320 0.7153
0.7153 0.3139 0.3139 0.6339 0.6339 0.2632 0.2632 0.6285 0.5733 0.5733
0.3281 0.3281 0.0407 0.4613 0.4613 0.4599 0.4599 0.2864 0.2864 0.4510
0.0960 0.0960 0.2881 0.2881 0.3854 0.3854 0.3356 0.3356 0.1810 0.2813
0.2813 0.2672 0.2672 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2949.97990104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.30374969
PAW double counting = 940885.72054830 -940327.70532867
entropy T*S EENTRO = 0.01971199
eigenvalues EBANDS = -700.48984600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2642.51581555 eV
energy without entropy = 2642.49610355 energy(sigma->0) = 2642.50924488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4709367E+00 (-0.3137766E+00)
number of electron 135.9999993 magnetization -3.5637532
augmentation part -7.3889130 magnetization 0.6485751
Broyden mixing:
rms(total) = 0.40936E+02 rms(broyden)= 0.40936E+02
rms(prec ) = 0.40954E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
1.7772 1.3629 1.3629 1.1023 1.1023 0.7729 0.5851 0.7097 0.7097 0.4408
0.8254 0.6296 0.6296 0.2854 0.2854 0.5410 0.5410 0.4916 0.4916 0.3448
0.3448 0.1640 0.1640 0.4521 0.4521 0.0362 0.0362 0.3724 0.3724 0.2357
0.2357 0.3022 0.3022 0.0823 0.1544 0.3562 0.2720 0.2720 0.3267 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2950.13231011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.52367284
PAW double counting = 916958.04826820 -916400.01860388
entropy T*S EENTRO = -0.00340366
eigenvalues EBANDS = -699.63790616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2642.98675220 eV
energy without entropy = 2642.99015586 energy(sigma->0) = 2642.98788676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4659836E+02 (-0.2178699E+02)
number of electron 135.9999994 magnetization -3.2816231
augmentation part -7.5303110 magnetization 3.4216524
Broyden mixing:
rms(total) = 0.41302E+02 rms(broyden)= 0.41302E+02
rms(prec ) = 0.41313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
1.7505 1.3116 1.3116 1.0992 1.0992 1.2149 0.7735 0.5762 0.5762 0.5752
0.5752 0.6299 0.6299 0.3394 0.3394 0.1611 0.1611 0.3679 0.3679 0.4868
0.4868 0.4985 0.4985 0.4905 0.4905 0.4450 0.4450 0.0224 0.2454 0.2454
0.3105 0.3105 0.1061 0.1061 0.0794 0.1539 0.3575 0.3063 0.3063 0.2500
0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2960.35728982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.65041375
PAW double counting = 952048.18957782 -951489.43899682
entropy T*S EENTRO = 0.03777878
eigenvalues EBANDS = -677.44992854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2689.58510831 eV
energy without entropy = 2689.54732953 energy(sigma->0) = 2689.57251539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1315349E+02 (-0.2773521E+01)
number of electron 135.9999995 magnetization -4.5562976
augmentation part -7.5643114 magnetization 1.9076083
Broyden mixing:
rms(total) = 0.39810E+02 rms(broyden)= 0.39810E+02
rms(prec ) = 0.39822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
1.7346 1.3122 1.3122 1.0267 1.0267 1.1411 0.7774 0.5730 0.6820 0.6820
0.6238 0.6238 0.4593 0.4593 0.6811 0.6811 0.5032 0.5032 0.1437 0.1363
0.1363 0.3205 0.3205 0.5118 0.5118 0.4898 0.4898 0.0059 0.0059 0.2339
0.2339 0.3048 0.3048 0.3737 0.3737 0.0810 0.3668 0.1572 0.2483 0.2483
0.3147 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2961.67286955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.87294525
PAW double counting = 947969.84115407 -947411.15489178
entropy T*S EENTRO = 0.04076403
eigenvalues EBANDS = -682.00397826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2676.43161391 eV
energy without entropy = 2676.39084988 energy(sigma->0) = 2676.41802590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1262855E+05 (-0.1049784E+05)
number of electron 135.9999980 magnetization -4.5830584
augmentation part -5.7424430 magnetization 25.4219042
Broyden mixing:
rms(total) = 0.57864E+02 rms(broyden)= 0.57855E+02
rms(prec ) = 0.57920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
1.7334 1.3138 1.3138 1.1426 1.0248 1.0248 0.7774 0.5730 0.6854 0.6854
0.6247 0.6247 0.4577 0.4577 0.6839 0.6839 0.5029 0.5029 0.3205 0.3205
0.1443 0.1363 0.1363 0.5128 0.5128 0.4895 0.4895 0.2340 0.2340 0.0119
0.0100 0.0100 0.3740 0.3740 0.3047 0.3047 0.0815 0.3671 0.1571 0.2482
0.2482 0.3146 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 2225.16659295
-Hartree energ DENC = -2959.59525708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.50481444
PAW double counting = 1083862.17990645 -1083298.32444273
entropy T*S EENTRO = 0.00280359
eigenvalues EBANDS = -13346.12849865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9952.11592221 eV
energy without entropy = -9952.11872580 energy(sigma->0) = -9952.11685674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
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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 = 13 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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