vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 16:41:23
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 0.215 0.224 0.351- 23 1.20 29 1.62 32 1.74 6 1.86 5 2.11 10 2.21
2 0.437 0.928 0.646- 24 2.44
3 0.857 0.607 0.684- 12 2.25 15 2.59
4 0.712 0.783 0.885-
5 0.014 0.158 0.293- 29 1.99 1 2.11 23 2.20 6 2.38
6 0.132 0.180 0.492- 10 1.34 29 1.56 23 1.63 1 1.86 5 2.38
7 0.694 0.972 0.258- 21 1.71 26 2.60
8 0.664 0.702 0.532- 15 1.16 35 1.65
9 0.167 0.707 0.896- 31 1.83
10 0.295 0.188 0.536- 6 1.34 23 1.74 29 1.90 1 2.21
11 0.608 0.297 0.677- 17 1.93 20 1.98
12 0.569 0.619 0.715- 3 2.25 14 2.28
13 0.467 0.952 0.940- 28 1.79 24 1.98 26 2.36
14 0.481 0.508 0.700- 12 2.28
15 0.755 0.725 0.606- 35 0.83 8 1.16 3 2.59
16 0.423 0.357 0.112-
17 0.595 0.327 0.847- 20 1.66 11 1.93 18 2.40 22 2.55
18 0.753 0.226 0.901- 33 2.18 17 2.40 20 2.64
19 0.747 0.831 0.397-
20 0.786 0.342 0.781- 17 1.66 11 1.98 22 2.62 18 2.64
21 0.627 0.033 0.361- 7 1.71
22 0.682 0.447 0.912- 17 2.55 20 2.62
23 0.272 0.169 0.380- 29 0.59 1 1.20 6 1.63 10 1.74 5 2.20
24 0.425 0.017 0.803- 13 1.98 2 2.44
25 0.114 0.482 0.097-
26 0.717 0.005 0.026- 13 2.36 7 2.60
27 0.457 0.607 0.404-
28 0.295 0.968 0.047- 13 1.79
29 0.233 0.144 0.387- 23 0.59 6 1.56 1 1.62 10 1.90 5 1.99
30 0.044 0.916 0.453-
31 0.326 0.765 0.966- 9 1.83
32 0.118 0.288 0.267- 1 1.74
33 0.889 0.258 0.068- 18 2.18
34 0.666 0.723 0.316-
35 0.731 0.765 0.621- 15 0.83 8 1.65
-----------------------------------------------------------------------------
| |
| 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)
0.214920190 0.223511260 0.351459330
0.437085120 0.927892070 0.645723970
0.857455710 0.606800040 0.683781670
0.712017980 0.782577710 0.884616270
0.013899060 0.158021190 0.292810580
0.132232780 0.179941630 0.492409480
0.694061680 0.972356950 0.257893390
0.663537860 0.702495730 0.531599010
0.167162550 0.707326440 0.895786530
0.294822480 0.187884500 0.536086990
0.607678480 0.296791920 0.677311070
0.568967470 0.618999250 0.715204600
0.467483310 0.952285240 0.940193880
0.481058020 0.508380520 0.699644610
0.755149070 0.725012960 0.605862550
0.423205260 0.356536180 0.112016010
0.594668540 0.326575830 0.846503810
0.753014750 0.225531680 0.900584950
0.747091600 0.830632560 0.396812050
0.786349150 0.342022740 0.781324780
0.626851340 0.032549270 0.361145180
0.681537000 0.446713910 0.911622340
0.272060650 0.169171120 0.380328330
0.425071350 0.016702790 0.802877640
0.113572030 0.481949350 0.096505470
0.717054620 0.004636020 0.025664950
0.457459940 0.606705500 0.404449500
0.294970150 0.968330520 0.047209600
0.233467800 0.143602220 0.386723220
0.043795720 0.916435010 0.453092250
0.325770590 0.764842620 0.966498790
0.117699960 0.288499780 0.267288440
0.888632530 0.257532440 0.067608960
0.666132940 0.723015690 0.316092090
0.730555600 0.765101320 0.621029660
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)
0.21492019 0.22351126 0.35145933
0.43708512 0.92789207 0.64572397
0.85745571 0.60680004 0.68378167
0.71201798 0.78257771 0.88461627
0.01389906 0.15802119 0.29281058
0.13223278 0.17994163 0.49240948
0.69406168 0.97235695 0.25789339
0.66353786 0.70249573 0.53159901
0.16716255 0.70732644 0.89578653
0.29482248 0.18788450 0.53608699
0.60767848 0.29679192 0.67731107
0.56896747 0.61899925 0.71520460
0.46748331 0.95228524 0.94019388
0.48105802 0.50838052 0.69964461
0.75514907 0.72501296 0.60586255
0.42320526 0.35653618 0.11201601
0.59466854 0.32657583 0.84650381
0.75301475 0.22553168 0.90058495
0.74709160 0.83063256 0.39681205
0.78634915 0.34202274 0.78132478
0.62685134 0.03254927 0.36114518
0.68153700 0.44671391 0.91162234
0.27206065 0.16917112 0.38032833
0.42507135 0.01670279 0.80287764
0.11357203 0.48194935 0.09650547
0.71705462 0.00463602 0.02566495
0.45745994 0.60670550 0.40444950
0.29497015 0.96833052 0.04720960
0.23346780 0.14360222 0.38672322
0.04379572 0.91643501 0.45309225
0.32577059 0.76484262 0.96649879
0.11769996 0.28849978 0.26728844
0.88863253 0.25753244 0.06760896
0.66613294 0.72301569 0.31609209
0.73055560 0.76510132 0.62102966
position of ions in cartesian coordinates (Angst):
1.64695491 4.39492426 3.80885614
3.34942698 18.24523456 6.99787855
6.57076885 11.93156987 7.41031974
5.45626498 15.38790377 9.58681652
0.10650989 3.10718646 3.17326439
1.01331302 3.53821026 5.33636956
5.31866406 19.11955194 2.79485772
5.08475697 13.81324379 5.76107669
1.28098334 13.90823052 9.70787153
2.25925415 3.69439171 5.80971409
4.65670096 5.83584920 7.34019617
4.36005462 12.17144415 7.75085820
3.58237135 18.72487990 10.18912553
3.68639571 9.99633700 7.58223055
5.78678284 14.25600233 6.56588998
3.24306423 7.01060656 1.21394662
4.55700449 6.42149320 9.17378188
5.77042733 4.43465198 9.75987326
5.72503764 16.33281109 4.30035536
6.02587217 6.72522734 8.46741979
4.80362450 0.64001955 3.91382421
5.22268618 8.78378028 9.87948832
2.08482797 3.32642865 4.12171700
3.25736426 0.32842863 8.70099373
0.87031382 9.47661826 1.04585487
5.49486126 0.09115852 0.27813774
3.50556127 11.92971092 4.38312439
2.26038576 19.04037985 0.51162271
1.78908710 2.82366481 4.19102008
0.33561098 18.01995325 4.91027852
2.49641261 15.03917692 10.47419868
0.90194656 5.67280002 2.89667432
6.80967994 5.06388612 0.73269588
5.10464333 14.21672981 3.42557216
5.59832062 15.04426377 6.73025989
--------------------------------------------------------------------------------------------------------
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 186674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. 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 1357
Maximum index for augmentation-charges 1054 (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 : 1448
total energy-change (2. order) : 0.9503231E+03 (-0.3924630E+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 = -621.43845556
-Hartree energ DENC = -2221.20326395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.05040011
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00335789
eigenvalues EBANDS = -262.24453098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.32309759 eV
energy without entropy = 950.31973970 energy(sigma->0) = 950.32197829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6848975E+03 (-0.6592709E+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 = -621.43845556
-Hartree energ DENC = -2221.20326395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.05040011
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01325129
eigenvalues EBANDS = -947.12540278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 265.42561661 eV
energy without entropy = 265.43886791 energy(sigma->0) = 265.43003371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.1437586E+03 (-0.1391624E+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 = -621.43845556
-Hartree energ DENC = -2221.20326395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.05040011
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02225882
eigenvalues EBANDS = -1090.87501788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.66699398 eV
energy without entropy = 121.68925280 energy(sigma->0) = 121.67441359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1038734E+02 (-0.1016320E+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 = -621.43845556
-Hartree energ DENC = -2221.20326395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.05040011
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02745057
eigenvalues EBANDS = -1101.25716390
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.27965621 eV
energy without entropy = 111.30710678 energy(sigma->0) = 111.28880640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.5254308E+00 (-0.5203677E+00)
number of electron 136.0000005 magnetization 0.0923801
augmentation part -9.1629285 magnetization 0.0854967
Broyden mixing:
rms(total) = 0.99871E+02 rms(broyden)= 0.99871E+02
rms(prec ) = 0.99951E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2221.20326395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.05040011
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02224997
eigenvalues EBANDS = -1101.78779527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 110.75422544 eV
energy without entropy = 110.77647541 energy(sigma->0) = 110.76164210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.4017309E+02 (-0.9117558E+02)
number of electron 136.0000041 magnetization 0.0679006
augmentation part -8.5330660 magnetization 0.1568119
Broyden mixing:
rms(total) = 0.85548E+01 rms(broyden)= 0.85541E+01
rms(prec ) = 0.10412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2575.21978325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.00433847
PAW double counting = 862839.79720296 -862285.59558327
entropy T*S EENTRO = 0.00224831
eigenvalues EBANDS = -711.70175810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 150.92732033 eV
energy without entropy = 150.92507202 energy(sigma->0) = 150.92657089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1024307E+03 (-0.1794952E+03)
number of electron 135.9999993 magnetization 0.0587951
augmentation part -7.5948187 magnetization 0.0847895
Broyden mixing:
rms(total) = 0.31285E+02 rms(broyden)= 0.31285E+02
rms(prec ) = 0.32220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
1.0979 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2300.12364550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.70699397
PAW double counting = 739990.91740567 -739436.51300916
entropy T*S EENTRO = -0.01205365
eigenvalues EBANDS = -1085.71443911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.49659642 eV
energy without entropy = 48.50865007 energy(sigma->0) = 48.50061430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1385983E+03 (-0.4219864E+02)
number of electron 135.9999981 magnetization 0.0553602
augmentation part -7.5993093 magnetization 0.2797451
Broyden mixing:
rms(total) = 0.22086E+02 rms(broyden)= 0.22086E+02
rms(prec ) = 0.22352E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4725
1.0996 0.3009 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2379.36209108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.26567674
PAW double counting = 941112.19509701 -940558.45012704
entropy T*S EENTRO = 0.01821913
eigenvalues EBANDS = -868.68988601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.09486741 eV
energy without entropy = 187.07664827 energy(sigma->0) = 187.08879436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7771819E+01 (-0.1096123E+02)
number of electron 135.9999982 magnetization 0.0779197
augmentation part -7.8763996 magnetization 0.1422604
Broyden mixing:
rms(total) = 0.18484E+02 rms(broyden)= 0.18484E+02
rms(prec ) = 0.18669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
1.2080 0.4680 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2385.85955517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.93477566
PAW double counting = 956675.54786361 -956121.92102025
entropy T*S EENTRO = -0.01351488
eigenvalues EBANDS = -870.14528095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.32304884 eV
energy without entropy = 179.33656372 energy(sigma->0) = 179.32755380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1192920E+01 (-0.2769733E+01)
number of electron 135.9999986 magnetization 0.1107793
augmentation part -7.8984440 magnetization -0.0305511
Broyden mixing:
rms(total) = 0.18875E+02 rms(broyden)= 0.18875E+02
rms(prec ) = 0.19114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.2659 0.4755 0.4755 0.4232 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2395.65289894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.26198016
PAW double counting = 954511.71590688 -953958.39886310
entropy T*S EENTRO = 0.04878577
eigenvalues EBANDS = -859.58431357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 180.51596901 eV
energy without entropy = 180.46718324 energy(sigma->0) = 180.49970709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5518719E+01 (-0.2049332E+01)
number of electron 135.9999983 magnetization 0.2153847
augmentation part -7.9097805 magnetization 0.1687994
Broyden mixing:
rms(total) = 0.19234E+02 rms(broyden)= 0.19234E+02
rms(prec ) = 0.19408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
1.5418 0.7463 0.7463 0.4547 0.4547 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2402.71661209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.02677889
PAW double counting = 951111.44615019 -950558.26442938
entropy T*S EENTRO = 0.03352452
eigenvalues EBANDS = -847.08649835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.03468815 eV
energy without entropy = 186.00116363 energy(sigma->0) = 186.02351331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.6673400E+00 (-0.3295877E+01)
number of electron 135.9999986 magnetization 0.7798205
augmentation part -7.9056878 magnetization 0.5765056
Broyden mixing:
rms(total) = 0.19266E+02 rms(broyden)= 0.19266E+02
rms(prec ) = 0.19451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
2.6167 0.8592 0.8592 0.5091 0.5091 0.5389 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2417.51493686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.76236452
PAW double counting = 968202.95399437 -967650.40832513
entropy T*S EENTRO = -0.01356367
eigenvalues EBANDS = -833.53678813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 185.36734820 eV
energy without entropy = 185.38091187 energy(sigma->0) = 185.37186942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5796082E+02 (-0.2737315E+02)
number of electron 135.9999991 magnetization 0.8897357
augmentation part -7.8733951 magnetization 0.4300769
Broyden mixing:
rms(total) = 0.24664E+02 rms(broyden)= 0.24664E+02
rms(prec ) = 0.25174E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
2.5592 0.9448 0.9448 0.4977 0.4977 0.4935 0.4060 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2502.92958248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.94640600
PAW double counting = 1086944.14191915 -1086394.70654486
entropy T*S EENTRO = -0.01141513
eigenvalues EBANDS = -812.79077873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 127.40652411 eV
energy without entropy = 127.41793923 energy(sigma->0) = 127.41032915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.8928833E+01 (-0.6128887E+01)
number of electron 135.9999992 magnetization 0.9749017
augmentation part -7.8763860 magnetization 0.0967090
Broyden mixing:
rms(total) = 0.25810E+02 rms(broyden)= 0.25810E+02
rms(prec ) = 0.26289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
2.5701 0.9620 0.9620 0.4975 0.4975 0.4839 0.3879 0.2905 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2520.92184739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.48746606
PAW double counting = 1104520.45494000 -1103971.34427759
entropy T*S EENTRO = 0.01962290
eigenvalues EBANDS = -804.89261328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.47769072 eV
energy without entropy = 118.45806782 energy(sigma->0) = 118.47114976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7428895E+01 (-0.1112061E+01)
number of electron 135.9999996 magnetization 1.0536826
augmentation part -7.9945403 magnetization -0.1176446
Broyden mixing:
rms(total) = 0.26769E+02 rms(broyden)= 0.26769E+02
rms(prec ) = 0.27258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
2.5920 0.9996 0.9996 0.5080 0.5080 0.4066 0.4066 0.4691 0.4017 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2527.75284861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.25194783
PAW double counting = 1119920.23477419 -1119371.35954791
entropy T*S EENTRO = 0.00521206
eigenvalues EBANDS = -806.47617817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.04879587 eV
energy without entropy = 111.04358380 energy(sigma->0) = 111.04705851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4482406E+00 (-0.3227929E+00)
number of electron 135.9999996 magnetization 1.2128924
augmentation part -7.9789834 magnetization -0.1762943
Broyden mixing:
rms(total) = 0.25881E+02 rms(broyden)= 0.25881E+02
rms(prec ) = 0.26363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
2.6189 0.9817 0.9817 0.7343 0.7343 0.5248 0.5248 0.4399 0.4399 0.3443
0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2532.43967033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.80882881
PAW double counting = 1150630.99234902 -1150082.21073845
entropy T*S EENTRO = -0.01060155
eigenvalues EBANDS = -801.67480555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.49703646 eV
energy without entropy = 111.50763800 energy(sigma->0) = 111.50057030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1936829E+01 (-0.1061345E+01)
number of electron 135.9999999 magnetization 1.4270328
augmentation part -8.0031304 magnetization -0.6571656
Broyden mixing:
rms(total) = 0.22434E+02 rms(broyden)= 0.22434E+02
rms(prec ) = 0.22940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
2.4204 1.1525 1.1525 0.9806 0.9806 0.5304 0.5304 0.4434 0.4434 0.4573
0.3009 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2545.22673498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.94434887
PAW double counting = 1200244.17426004 -1199695.51106669
entropy T*S EENTRO = -0.02311798
eigenvalues EBANDS = -788.68445779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.43386587 eV
energy without entropy = 113.45698385 energy(sigma->0) = 113.44157187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1973077E+02 (-0.2146594E+01)
number of electron 136.0000002 magnetization 1.3804290
augmentation part -8.0686951 magnetization 0.7214686
Broyden mixing:
rms(total) = 0.17797E+02 rms(broyden)= 0.17797E+02
rms(prec ) = 0.18252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8131
2.4501 1.2651 1.2651 0.9893 0.9893 0.5341 0.5341 0.4792 0.4792 0.4720
0.4720 0.3015 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2551.49592412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74174916
PAW double counting = 1222250.84678723 -1221701.89241909
entropy T*S EENTRO = -0.02933716
eigenvalues EBANDS = -765.17205320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.16463663 eV
energy without entropy = 133.19397379 energy(sigma->0) = 133.17441569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1186697E+01 (-0.7166668E+00)
number of electron 136.0000003 magnetization 1.3313739
augmentation part -8.0939808 magnetization 0.4408020
Broyden mixing:
rms(total) = 0.15768E+02 rms(broyden)= 0.15768E+02
rms(prec ) = 0.16303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
1.6614 1.6614 1.2715 1.2715 0.8672 0.5542 0.5542 0.5774 0.5774 0.5829
0.4554 0.4554 0.3016 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2551.72397898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49814693
PAW double counting = 1215769.58613591 -1215220.61123349
entropy T*S EENTRO = 0.01546702
eigenvalues EBANDS = -764.06624220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 134.35133347 eV
energy without entropy = 134.33586645 energy(sigma->0) = 134.34617779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1721902E+02 (-0.9618258E+00)
number of electron 136.0000004 magnetization 1.2269860
augmentation part -8.1045026 magnetization 0.6801046
Broyden mixing:
rms(total) = 0.14003E+02 rms(broyden)= 0.14003E+02
rms(prec ) = 0.14428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
1.7344 1.7344 1.3880 1.3880 0.5487 0.5487 0.7032 0.7032 0.7018 0.7018
0.4618 0.4618 0.3604 0.3017 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2551.13053808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40335967
PAW double counting = 1193473.25179995 -1192923.98216575
entropy T*S EENTRO = -0.02862841
eigenvalues EBANDS = -747.78608870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.57035149 eV
energy without entropy = 151.59897989 energy(sigma->0) = 151.57989429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1154623E+02 (-0.6073430E+00)
number of electron 136.0000002 magnetization 1.0885383
augmentation part -8.0349986 magnetization 0.6725971
Broyden mixing:
rms(total) = 0.12325E+02 rms(broyden)= 0.12325E+02
rms(prec ) = 0.12783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
1.6583 1.6583 1.7242 1.7242 0.8305 0.8305 0.5419 0.5419 0.7394 0.4881
0.4881 0.5156 0.4259 0.4259 0.3014 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.88038513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.46016250
PAW double counting = 1174790.51504703 -1174241.03267507
entropy T*S EENTRO = -0.03761457
eigenvalues EBANDS = -743.63696167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 163.11658021 eV
energy without entropy = 163.15419478 energy(sigma->0) = 163.12911840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7763197E+01 (-0.5768909E+00)
number of electron 136.0000013 magnetization 1.0830351
augmentation part -8.4015402 magnetization 0.8327002
Broyden mixing:
rms(total) = 0.12393E+02 rms(broyden)= 0.12393E+02
rms(prec ) = 0.12788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
1.6772 1.6772 1.7057 1.7057 0.8398 0.8398 0.5418 0.5418 0.7269 0.4890
0.4890 0.5335 0.4226 0.4226 0.3022 0.3022 0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.49547119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.53065183
PAW double counting = 1154950.02934673 -1154400.49574421
entropy T*S EENTRO = -0.01042670
eigenvalues EBANDS = -735.26660813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 170.87977681 eV
energy without entropy = 170.89020351 energy(sigma->0) = 170.88325237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5557533E+00 (-0.7097082E-01)
number of electron 136.0000013 magnetization 1.0828701
augmentation part -8.4157664 magnetization 0.8245981
Broyden mixing:
rms(total) = 0.12695E+02 rms(broyden)= 0.12695E+02
rms(prec ) = 0.13078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
1.6407 1.6407 1.7762 1.7762 0.8122 0.8122 0.5419 0.5419 0.6659 0.4916
0.4916 0.5336 0.4755 0.4083 0.3006 0.3006 0.1087 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.20101351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.54017964
PAW double counting = 1154355.61487307 -1153806.07409188
entropy T*S EENTRO = -0.01188700
eigenvalues EBANDS = -735.00150311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.43553007 eV
energy without entropy = 171.44741707 energy(sigma->0) = 171.43949240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.8382988E-01 (-0.4598633E-02)
number of electron 136.0000013 magnetization 1.0828584
augmentation part -8.4175620 magnetization 0.8328092
Broyden mixing:
rms(total) = 0.12763E+02 rms(broyden)= 0.12763E+02
rms(prec ) = 0.13145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.6394 1.6394 1.7734 1.7734 0.8123 0.8123 0.5419 0.5419 0.6657 0.4914
0.4914 0.5467 0.4595 0.4127 0.3005 0.3005 0.1260 0.0831 0.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.19463106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.54846522
PAW double counting = 1154010.32323338 -1153460.78288476
entropy T*S EENTRO = -0.01155052
eigenvalues EBANDS = -735.08333378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.35170018 eV
energy without entropy = 171.36325071 energy(sigma->0) = 171.35555036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6290205E-01 (-0.2216802E-03)
number of electron 136.0000013 magnetization 1.1013526
augmentation part -8.4169431 magnetization 0.8600210
Broyden mixing:
rms(total) = 0.12789E+02 rms(broyden)= 0.12789E+02
rms(prec ) = 0.13172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
1.6369 1.6369 1.7717 1.7717 0.8163 0.8163 0.5419 0.5419 0.6790 0.4924
0.4924 0.5373 0.4561 0.4154 0.3010 0.3010 0.2055 0.0859 0.0859 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.14772386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.54841423
PAW double counting = 1153853.68343990 -1153304.14412968
entropy T*S EENTRO = -0.01138895
eigenvalues EBANDS = -735.19231718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.28879813 eV
energy without entropy = 171.30018708 energy(sigma->0) = 171.29259445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2269452E+00 (-0.5645574E-02)
number of electron 136.0000013 magnetization 1.2134419
augmentation part -8.4132199 magnetization 0.8041742
Broyden mixing:
rms(total) = 0.12735E+02 rms(broyden)= 0.12735E+02
rms(prec ) = 0.13119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.6670 1.6670 1.7695 1.7695 0.6184 0.6184 0.7924 0.7924 0.5431 0.5431
0.6411 0.5666 0.5038 0.5038 0.4242 0.4242 0.3038 0.3038 0.1706 0.1644
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.51515548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.68973152
PAW double counting = 1156313.83495876 -1155764.29136443
entropy T*S EENTRO = -0.00786941
eigenvalues EBANDS = -734.91831713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.06185293 eV
energy without entropy = 171.06972234 energy(sigma->0) = 171.06447607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1329266E+01 (-0.1176251E+00)
number of electron 136.0000013 magnetization 1.3347014
augmentation part -8.4186788 magnetization 0.2110696
Broyden mixing:
rms(total) = 0.12320E+02 rms(broyden)= 0.12320E+02
rms(prec ) = 0.12696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
1.6722 1.6722 1.7607 1.7607 0.7092 0.7092 0.7998 0.7998 0.5425 0.5425
0.6624 0.5084 0.5084 0.5527 0.4290 0.4290 0.3023 0.3023 0.2022 0.2022
0.1622 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2542.56521901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.01364769
PAW double counting = 1166012.65346386 -1165463.05536446
entropy T*S EENTRO = -0.01303511
eigenvalues EBANDS = -733.26441093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 172.39111880 eV
energy without entropy = 172.40415391 energy(sigma->0) = 172.39546384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3157964E+01 (-0.1313251E+00)
number of electron 136.0000013 magnetization 1.3466448
augmentation part -8.4088527 magnetization -0.0234405
Broyden mixing:
rms(total) = 0.11946E+02 rms(broyden)= 0.11946E+02
rms(prec ) = 0.12311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
1.6716 1.6716 1.7606 1.7606 0.7031 0.7031 0.8005 0.8005 0.5425 0.5425
0.6623 0.5095 0.5095 0.5535 0.4292 0.4292 0.3023 0.3023 0.2044 0.2044
0.1701 0.1701 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2540.24542572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.44805521
PAW double counting = 1165291.32371800 -1164741.64755394
entropy T*S EENTRO = -0.03100481
eigenvalues EBANDS = -732.05192784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.54908263 eV
energy without entropy = 175.58008744 energy(sigma->0) = 175.55941756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2775241E+00 (-0.1056431E-01)
number of electron 136.0000013 magnetization 1.3213856
augmentation part -8.4098264 magnetization -0.0918677
Broyden mixing:
rms(total) = 0.11845E+02 rms(broyden)= 0.11845E+02
rms(prec ) = 0.12210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
1.6982 1.6982 1.7742 1.7742 0.7480 0.7480 0.8120 0.8120 0.5177 0.5416
0.5416 0.6254 0.5906 0.4916 0.4916 0.3851 0.3851 0.4092 0.4092 0.3006
0.3006 0.2375 0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2540.16209881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.50371513
PAW double counting = 1164971.80304761 -1164422.11986921
entropy T*S EENTRO = -0.03328345
eigenvalues EBANDS = -731.80680645
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.82660669 eV
energy without entropy = 175.85989015 energy(sigma->0) = 175.83770118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.4240109E+00 (-0.7416157E-02)
number of electron 136.0000013 magnetization 1.3175423
augmentation part -8.4204233 magnetization 0.0105809
Broyden mixing:
rms(total) = 0.11789E+02 rms(broyden)= 0.11789E+02
rms(prec ) = 0.12153E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
1.6961 1.6961 1.7739 1.7739 0.6793 0.6793 0.8158 0.8158 0.5420 0.5420
0.4118 0.4118 0.6115 0.6115 0.4989 0.4989 0.3775 0.3775 0.4018 0.4018
0.2997 0.2997 0.2497 0.1721 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2540.26410091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.43867627
PAW double counting = 1163240.32201804 -1162690.63251395
entropy T*S EENTRO = -0.03214538
eigenvalues EBANDS = -731.35329606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.25061762 eV
energy without entropy = 176.28276300 energy(sigma->0) = 176.26133275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4831443E+00 (-0.5062154E-02)
number of electron 136.0000013 magnetization 1.2850720
augmentation part -8.4143459 magnetization -0.0910430
Broyden mixing:
rms(total) = 0.11783E+02 rms(broyden)= 0.11783E+02
rms(prec ) = 0.12145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
1.6941 1.6941 1.7736 1.7736 0.8149 0.8149 0.6391 0.6391 0.6648 0.6648
0.5419 0.5419 0.6105 0.6105 0.4943 0.4943 0.4003 0.4003 0.4090 0.4090
0.3009 0.3009 0.2202 0.2202 0.1724 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2539.56793223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.56022521
PAW double counting = 1160841.31749462 -1160291.61560281
entropy T*S EENTRO = -0.03677066
eigenvalues EBANDS = -731.45253392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.73376193 eV
energy without entropy = 176.77053260 energy(sigma->0) = 176.74601882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5138071E+00 (-0.7377188E-02)
number of electron 136.0000013 magnetization 1.5533737
augmentation part -8.4219603 magnetization 0.1639774
Broyden mixing:
rms(total) = 0.11917E+02 rms(broyden)= 0.11917E+02
rms(prec ) = 0.12280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
1.8066 1.8066 1.7303 1.7303 1.1697 1.1697 0.9406 0.8304 0.8304 0.7104
0.7104 0.5431 0.5431 0.6754 0.5180 0.5180 0.5544 0.4879 0.4879 0.4453
0.4453 0.3063 0.3063 0.2766 0.2766 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2539.72551975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.54694494
PAW double counting = 1157805.76137157 -1157256.07477878
entropy T*S EENTRO = -0.03842870
eigenvalues EBANDS = -731.80507670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.21995485 eV
energy without entropy = 176.25838355 energy(sigma->0) = 176.23276441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.8423378E+01 (-0.1113809E+01)
number of electron 136.0000014 magnetization 1.7792734
augmentation part -8.4523850 magnetization 0.4987747
Broyden mixing:
rms(total) = 0.11048E+02 rms(broyden)= 0.11048E+02
rms(prec ) = 0.11392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.3168 2.3168 1.6450 1.6450 1.1532 1.1532 0.9721 0.8743 0.8743 0.8362
0.8362 0.5427 0.5427 0.6292 0.6292 0.5362 0.5362 0.5420 0.5420 0.4554
0.4554 0.4185 0.3121 0.3046 0.2787 0.2787 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2537.61749132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.06157000
PAW double counting = 1176695.31680555 -1176145.43963087
entropy T*S EENTRO = -0.03013001
eigenvalues EBANDS = -725.17398254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 184.64333296 eV
energy without entropy = 184.67346297 energy(sigma->0) = 184.65337630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1675964E+02 (-0.1244066E+01)
number of electron 136.0000011 magnetization 1.8225445
augmentation part -8.4234307 magnetization 0.2450429
Broyden mixing:
rms(total) = 0.90887E+01 rms(broyden)= 0.90887E+01
rms(prec ) = 0.93471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
2.4256 2.4256 1.7908 1.4719 0.9893 1.1345 1.1345 0.9745 0.9745 0.7673
0.7673 0.5425 0.5425 0.5447 0.5447 0.6507 0.5371 0.5371 0.5993 0.4465
0.4465 0.4178 0.4178 0.3076 0.3076 0.2776 0.2776 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2532.93384489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.76314795
PAW double counting = 1198527.05894431 -1197976.85089685
entropy T*S EENTRO = -0.01176410
eigenvalues EBANDS = -713.74565308
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 201.40296957 eV
energy without entropy = 201.41473368 energy(sigma->0) = 201.40689094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8666969E+00 (-0.2289656E+00)
number of electron 136.0000010 magnetization 1.8100859
augmentation part -8.3999763 magnetization -0.1036841
Broyden mixing:
rms(total) = 0.78895E+01 rms(broyden)= 0.78895E+01
rms(prec ) = 0.81721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
2.6031 2.6031 1.6072 1.6072 1.0028 1.1148 1.1148 0.9844 0.9844 0.7888
0.7888 0.5424 0.5424 0.5484 0.5484 0.6297 0.6012 0.5107 0.5107 0.4626
0.4626 0.4413 0.4413 0.4062 0.3123 0.3047 0.2785 0.2785 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2531.26743877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.79156448
PAW double counting = 1205087.17427579 -1204536.89764804
entropy T*S EENTRO = -0.02108956
eigenvalues EBANDS = -713.57620065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.26966642 eV
energy without entropy = 202.29075599 energy(sigma->0) = 202.27669628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2882035E+01 (-0.1632223E+00)
number of electron 136.0000009 magnetization 1.7866215
augmentation part -8.3848229 magnetization -0.2836679
Broyden mixing:
rms(total) = 0.73350E+01 rms(broyden)= 0.73350E+01
rms(prec ) = 0.75966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
2.6601 2.6601 1.5941 1.5941 1.0087 1.1162 1.1162 0.9787 0.9787 0.8064
0.8064 0.6650 0.5425 0.5425 0.5470 0.5470 0.5714 0.5248 0.5248 0.4742
0.4742 0.4473 0.4473 0.3682 0.3602 0.3070 0.3070 0.2778 0.2778 0.1726
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2529.19557602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.91048567
PAW double counting = 1205299.09576138 -1204748.71001506
entropy T*S EENTRO = -0.01404251
eigenvalues EBANDS = -711.76327244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.15170183 eV
energy without entropy = 205.16574433 energy(sigma->0) = 205.15638266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2115561E+00 (-0.3512066E-01)
number of electron 136.0000009 magnetization 1.7858333
augmentation part -8.3892846 magnetization -0.3074148
Broyden mixing:
rms(total) = 0.70012E+01 rms(broyden)= 0.70012E+01
rms(prec ) = 0.72658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.6640 2.6640 1.5947 1.5947 1.0088 1.1155 1.1155 0.9946 0.9946 0.7945
0.7945 0.5431 0.5431 0.5667 0.5667 0.6660 0.5690 0.5235 0.5235 0.4828
0.4828 0.4496 0.4496 0.3757 0.3580 0.3076 0.3076 0.2779 0.2779 0.1726
0.1726 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2528.75744802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.34686394
PAW double counting = 1204786.14834849 -1204235.74634300
entropy T*S EENTRO = -0.01306929
eigenvalues EBANDS = -711.57069841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.36325797 eV
energy without entropy = 205.37632726 energy(sigma->0) = 205.36761440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1539657E-01 (-0.1926749E-02)
number of electron 136.0000009 magnetization 1.7730823
augmentation part -8.3890002 magnetization -0.3229694
Broyden mixing:
rms(total) = 0.69412E+01 rms(broyden)= 0.69412E+01
rms(prec ) = 0.72081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
2.6562 2.6562 1.6090 1.6090 1.0090 1.1166 1.1166 0.9933 0.9933 0.7929
0.7929 0.6617 0.5431 0.5431 0.5641 0.5641 0.5616 0.5223 0.5223 0.4840
0.4840 0.4478 0.4478 0.3706 0.3706 0.3075 0.3075 0.2779 0.2779 0.0949
0.1726 0.1726 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2528.74359129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.34928014
PAW double counting = 1204725.32108094 -1204174.91929200
entropy T*S EENTRO = -0.01320561
eigenvalues EBANDS = -711.59718264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.34786139 eV
energy without entropy = 205.36106700 energy(sigma->0) = 205.35226326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5680943E+00 (-0.2044639E-02)
number of electron 136.0000009 magnetization 1.7571528
augmentation part -8.3953123 magnetization -0.3344492
Broyden mixing:
rms(total) = 0.70163E+01 rms(broyden)= 0.70163E+01
rms(prec ) = 0.72852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.6610 2.6610 1.6274 1.6274 1.0079 1.1242 1.1242 1.0033 1.0033 0.7845
0.7845 0.5429 0.5429 0.5749 0.5749 0.6518 0.5277 0.5277 0.5635 0.4515
0.4515 0.4466 0.4466 0.3786 0.3786 0.3101 0.3059 0.2780 0.2780 0.1709
0.1726 0.1726 0.2631 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2528.83853722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.47275866
PAW double counting = 1202687.48064726 -1202137.09328614
entropy T*S EENTRO = -0.01462765
eigenvalues EBANDS = -711.93100267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.77976707 eV
energy without entropy = 204.79439472 energy(sigma->0) = 204.78464295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4976663E+00 (-0.9870742E-02)
number of electron 136.0000009 magnetization 1.6913788
augmentation part -8.4003465 magnetization -0.3759748
Broyden mixing:
rms(total) = 0.71280E+01 rms(broyden)= 0.71280E+01
rms(prec ) = 0.73927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
2.6378 2.6378 1.6272 1.6272 1.0136 1.1189 1.1189 1.0138 1.0138 0.7699
0.7699 0.5420 0.5420 0.5392 0.5392 0.5611 0.5611 0.3138 0.2818 0.6079
0.6079 0.5306 0.5306 0.4432 0.4432 0.3886 0.3886 0.3965 0.3965 0.3113
0.3053 0.2782 0.2782 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2528.60769539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.84243180
PAW double counting = 1197812.41871368 -1197262.04231387
entropy T*S EENTRO = -0.01378188
eigenvalues EBANDS = -712.27972214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.28210073 eV
energy without entropy = 204.29588261 energy(sigma->0) = 204.28669469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2422357E+01 (-0.4209544E-01)
number of electron 136.0000009 magnetization 1.7915325
augmentation part -8.3997035 magnetization -0.2855966
Broyden mixing:
rms(total) = 0.73109E+01 rms(broyden)= 0.73109E+01
rms(prec ) = 0.75828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.6068 2.6068 1.6394 1.6394 1.0017 1.1255 1.1255 0.9876 0.9876 0.8000
0.8000 0.5723 0.5723 0.5959 0.5959 0.5434 0.5434 0.5588 0.5588 0.6047
0.6047 0.5328 0.5328 0.2246 0.4551 0.4551 0.4075 0.4075 0.3762 0.3762
0.3115 0.3052 0.2782 0.2782 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2529.16309002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.52498309
PAW double counting = 1201945.77023033 -1201395.42194079
entropy T*S EENTRO = -0.01711987
eigenvalues EBANDS = -713.43268527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 201.85974343 eV
energy without entropy = 201.87686330 energy(sigma->0) = 201.86545005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.6404121E+00 (-0.9689005E-01)
number of electron 136.0000009 magnetization 1.6934668
augmentation part -8.3927283 magnetization -0.3687828
Broyden mixing:
rms(total) = 0.72803E+01 rms(broyden)= 0.72803E+01
rms(prec ) = 0.75503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.6667 2.6667 1.5964 1.5964 1.1300 1.1149 1.1149 0.9173 1.0227 1.0227
0.6833 0.6833 0.8000 0.8000 0.6182 0.6182 0.5429 0.5429 0.7195 0.5798
0.5798 0.2278 0.5164 0.5164 0.5363 0.4810 0.4810 0.4281 0.4281 0.3706
0.3706 0.3116 0.3051 0.2782 0.2782 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -621.43845556
-Hartree energ DENC = -2529.30356269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.90187142
PAW double counting = 1197391.98597811 -1196841.66533217
entropy T*S EENTRO = -0.01583173
eigenvalues EBANDS = -713.24855675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.50015549 eV
energy without entropy = 202.51598722 energy(sigma->0) = 202.50543274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------