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 2024.09.04 19:26:57
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 0.442 0.615 0.946- 3 2.04
2 0.782 0.209 0.256-
3 0.402 0.637 0.765- 22 2.03 1 2.04
4 0.410 0.890 0.237- 19 2.46
5 0.337 0.285 0.412- 13 1.95 24 2.00 18 2.63
6 0.426 0.526 0.429- 17 1.15 29 1.85
7 0.403 0.139 0.900- 32 0.37 16 2.31
8 0.748 0.939 0.990- 19 1.42
9 0.807 0.109 0.437- 10 2.57
10 0.642 0.113 0.642- 9 2.57
11 0.700 0.732 0.032- 27 2.07
12 0.950 0.859 0.139-
13 0.558 0.334 0.400- 14 1.55 5 1.95 18 2.58
14 0.749 0.353 0.369- 13 1.55
15 0.895 0.019 0.194-
16 0.530 0.066 0.041- 32 2.22 7 2.31 30 2.40
17 0.384 0.560 0.348- 6 1.15 29 2.33
18 0.478 0.279 0.191- 13 2.58 5 2.63
19 0.624 0.933 0.087- 8 1.42 4 2.46
20 0.979 0.597 0.276- 25 2.64
21 0.976 0.065 0.815- 31 0.59
22 0.415 0.711 0.634- 3 2.03
23 0.808 0.841 0.499-
24 0.348 0.264 0.592- 5 2.00
25 0.114 0.714 0.347- 20 2.64
26 0.361 0.442 0.782-
27 0.836 0.736 0.868- 11 2.07
28 0.730 0.335 0.667-
29 0.251 0.461 0.422- 6 1.85 17 2.33
30 0.401 0.002 0.875- 16 2.40
31 0.034 0.051 0.791- 21 0.59
32 0.430 0.149 0.922- 7 0.37 16 2.22
33 0.895 0.522 0.004-
34 0.167 0.195 0.265-
35 0.890 0.455 0.257-
-----------------------------------------------------------------------------
| |
| 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)
0.442045440 0.614948000 0.946410770
0.782032870 0.209179090 0.255824470
0.401993560 0.636657400 0.764595510
0.409673590 0.889895170 0.237193990
0.337269600 0.285225760 0.412003180
0.426006560 0.525617750 0.429211380
0.403482860 0.138793100 0.900176140
0.748358040 0.938588430 0.989966500
0.806779890 0.108847030 0.436625630
0.641584570 0.112764610 0.642414160
0.699614070 0.731522850 0.031774690
0.949753020 0.859156120 0.139268080
0.558498690 0.334317100 0.400334280
0.749324590 0.353475580 0.368659890
0.895194610 0.018919920 0.194412380
0.529728260 0.065501350 0.041294140
0.383522010 0.559695520 0.347911500
0.478457070 0.279111910 0.191430150
0.624417080 0.932773020 0.087139770
0.978894540 0.596636020 0.276031620
0.976037570 0.064731310 0.814922450
0.414611890 0.710966550 0.634247530
0.808461350 0.840840530 0.499065930
0.348366410 0.263771250 0.591827860
0.114298740 0.713820370 0.347357610
0.361310400 0.441713150 0.781594950
0.836063020 0.736425800 0.867548620
0.730405190 0.335492800 0.667194860
0.251037430 0.460877460 0.421534680
0.401398100 0.002205770 0.875215590
0.033968930 0.050586220 0.790694220
0.429819810 0.148764790 0.921649330
0.894803720 0.521677570 0.004243810
0.167060460 0.194906060 0.265183710
0.889596770 0.454733230 0.256908290
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.44204544 0.61494800 0.94641077
0.78203287 0.20917909 0.25582447
0.40199356 0.63665740 0.76459551
0.40967359 0.88989517 0.23719399
0.33726960 0.28522576 0.41200318
0.42600656 0.52561775 0.42921138
0.40348286 0.13879310 0.90017614
0.74835804 0.93858843 0.98996650
0.80677989 0.10884703 0.43662563
0.64158457 0.11276461 0.64241416
0.69961407 0.73152285 0.03177469
0.94975302 0.85915612 0.13926808
0.55849869 0.33431710 0.40033428
0.74932459 0.35347558 0.36865989
0.89519461 0.01891992 0.19441238
0.52972826 0.06550135 0.04129414
0.38352201 0.55969552 0.34791150
0.47845707 0.27911191 0.19143015
0.62441708 0.93277302 0.08713977
0.97889454 0.59663602 0.27603162
0.97603757 0.06473131 0.81492245
0.41461189 0.71096655 0.63424753
0.80846135 0.84084053 0.49906593
0.34836641 0.26377125 0.59182786
0.11429874 0.71382037 0.34735761
0.36131040 0.44171315 0.78159495
0.83606302 0.73642580 0.86754862
0.73040519 0.33549280 0.66719486
0.25103743 0.46087746 0.42153468
0.40139810 0.00220577 0.87521559
0.03396893 0.05058622 0.79069422
0.42981981 0.14876479 0.92164933
0.89480372 0.52167757 0.00424381
0.16706046 0.19490606 0.26518371
0.88959677 0.45473323 0.25690829
position of ions in cartesian coordinates (Angst):
3.38743841 12.09178402 10.25649958
5.99279609 4.11310936 2.77243630
3.08051685 12.51865812 8.28612034
3.13936969 17.49809772 2.57053294
2.58453067 5.60842264 4.46498558
3.26453087 10.33527438 4.65147532
3.09192950 2.72910260 9.75544287
5.73474250 18.45555816 10.72852435
6.18243498 2.14027004 4.73182547
4.91652672 2.21730180 6.96200928
5.36121258 14.38400695 0.34435058
7.27805237 16.89367270 1.50928439
4.27983131 6.57371057 4.33852668
5.74214927 6.95042568 3.99526308
6.85996582 0.37202428 2.10689751
4.05936063 1.28795960 0.44751533
2.93896751 11.00534898 3.77040738
3.66646437 5.48820540 2.07457831
4.78497053 18.34120917 0.94435634
7.50136675 11.73171372 2.99142643
7.47947350 1.27281822 8.83152647
3.17721237 13.97980637 6.87350539
6.19532017 16.53353143 5.40850724
2.66956664 5.18656047 6.41379239
0.87588267 14.03592132 3.76440473
2.76875773 8.68544984 8.47034769
6.40683453 14.48041415 9.40184996
5.59716801 6.59682848 7.23056417
1.92372493 9.06227958 4.56828093
3.07595378 0.04337228 9.48493890
0.26030731 0.99468190 8.56895884
3.29375219 2.92517694 9.98815342
6.85697039 10.25779823 0.04599127
1.28020101 3.83245735 2.87386481
6.81706901 8.94146497 2.78418193
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 271186. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. 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 1354
Maximum index for augmentation-charges 1051 (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 : 2816
total energy-change (2. order) : 0.1232682E+04 (-0.3831760E+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 = -1107.04101221
-Hartree energ DENC = -1543.13628423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.98465039
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00184824
eigenvalues EBANDS = -158.41089142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1232.68170381 eV
energy without entropy = 1232.68355205 energy(sigma->0) = 1232.68231989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.5875538E+03 (-0.5657354E+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 = -1107.04101221
-Hartree energ DENC = -1543.13628423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.98465039
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01625825
eigenvalues EBANDS = -745.98280140
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.12790032 eV
energy without entropy = 645.11164207 energy(sigma->0) = 645.12248090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.1181929E+03 (-0.1105229E+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 = -1107.04101221
-Hartree energ DENC = -1543.13628423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.98465039
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02510127
eigenvalues EBANDS = -864.18457615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 526.93496860 eV
energy without entropy = 526.90986733 energy(sigma->0) = 526.92660151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.2274023E+02 (-0.2129886E+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 = -1107.04101221
-Hartree energ DENC = -1543.13628423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.98465039
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03578574
eigenvalues EBANDS = -886.86391510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.19474264 eV
energy without entropy = 504.23052838 energy(sigma->0) = 504.20667122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2042052E+01 (-0.1994684E+01)
number of electron 135.9999935 magnetization 0.1260890
augmentation part -8.0025605 magnetization -0.1118875
Broyden mixing:
rms(total) = 0.12730E+03 rms(broyden)= 0.12730E+03
rms(prec ) = 0.12736E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1543.13628423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -299.98465039
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.04307169
eigenvalues EBANDS = -888.89868108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 502.15269070 eV
energy without entropy = 502.19576239 energy(sigma->0) = 502.16704793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.2534398E+02 (-0.1411281E+03)
number of electron 135.9999978 magnetization 0.1308967
augmentation part -8.2952014 magnetization -0.0367614
Broyden mixing:
rms(total) = 0.33928E+02 rms(broyden)= 0.33927E+02
rms(prec ) = 0.34315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1800.52941658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.56289296
PAW double counting = 1561888.11487322 -1561331.62386759
entropy T*S EENTRO = 0.01812016
eigenvalues EBANDS = -662.65487730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.80871445 eV
energy without entropy = 476.79059428 energy(sigma->0) = 476.80267439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.5106480E+02 (-0.6625006E+02)
number of electron 135.9999937 magnetization 0.1182016
augmentation part -7.2388838 magnetization 0.0965912
Broyden mixing:
rms(total) = 0.19898E+02 rms(broyden)= 0.19898E+02
rms(prec ) = 0.20477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
1.2382 0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1615.42363356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.44678671
PAW double counting = 1030206.62326151 -1029649.30057810
entropy T*S EENTRO = -0.01393014
eigenvalues EBANDS = -791.61159297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 527.87351551 eV
energy without entropy = 527.88744565 energy(sigma->0) = 527.87815889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.3942690E+01 (-0.9549589E+02)
number of electron 135.9999939 magnetization 0.1164558
augmentation part -7.0574413 magnetization 0.1805541
Broyden mixing:
rms(total) = 0.26250E+02 rms(broyden)= 0.26250E+02
rms(prec ) = 0.26746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.1317 0.6247 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1699.72337244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.26419341
PAW double counting = 1253467.15344780 -1252910.66188500
entropy T*S EENTRO = 0.00630639
eigenvalues EBANDS = -713.62625372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.93082511 eV
energy without entropy = 523.92451871 energy(sigma->0) = 523.92872298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.9349129E+01 (-0.2259510E+02)
number of electron 135.9999938 magnetization 0.0974838
augmentation part -7.4286431 magnetization -0.0178432
Broyden mixing:
rms(total) = 0.25299E+02 rms(broyden)= 0.25299E+02
rms(prec ) = 0.25877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
1.1405 0.6177 0.3447 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1695.65305998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.13629185
PAW double counting = 1274471.58485246 -1273915.15291856
entropy T*S EENTRO = -0.00971576
eigenvalues EBANDS = -727.09794556
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.58169623 eV
energy without entropy = 514.59141199 energy(sigma->0) = 514.58493482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1083488E+02 (-0.1793916E+01)
number of electron 135.9999937 magnetization 0.2625501
augmentation part -7.5286257 magnetization 0.3957393
Broyden mixing:
rms(total) = 0.30572E+02 rms(broyden)= 0.30572E+02
rms(prec ) = 0.31125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.1577 0.6724 0.4439 0.4439 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1688.05126187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.58255234
PAW double counting = 1294753.71938222 -1294196.93656269
entropy T*S EENTRO = -0.01685392
eigenvalues EBANDS = -745.43211322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.74681367 eV
energy without entropy = 503.76366759 energy(sigma->0) = 503.75243164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.5583411E+02 (-0.1018376E+02)
number of electron 135.9999969 magnetization 0.4549487
augmentation part -8.4715767 magnetization 0.1794175
Broyden mixing:
rms(total) = 0.31131E+02 rms(broyden)= 0.31131E+02
rms(prec ) = 0.31237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
1.4796 0.5760 0.5760 0.5768 0.4776 0.4776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1716.35053719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.91665359
PAW double counting = 1204321.40905513 -1203766.22408384
entropy T*S EENTRO = -0.06544234
eigenvalues EBANDS = -663.31818501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.58092864 eV
energy without entropy = 559.64637099 energy(sigma->0) = 559.60274276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.8574972E+01 (-0.2564096E+02)
number of electron 135.9999938 magnetization 0.8299494
augmentation part -7.3444193 magnetization 0.5185046
Broyden mixing:
rms(total) = 0.33302E+02 rms(broyden)= 0.33302E+02
rms(prec ) = 0.33404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
2.2314 0.9789 0.9789 0.4293 0.4293 0.5136 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1714.56371319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.42476489
PAW double counting = 1283358.02503155 -1282803.78348708
entropy T*S EENTRO = 0.02367480
eigenvalues EBANDS = -673.31755990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 551.00595678 eV
energy without entropy = 550.98228198 energy(sigma->0) = 550.99806518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.1379571E+02 (-0.1294484E+02)
number of electron 135.9999938 magnetization 1.0715790
augmentation part -7.1306951 magnetization 0.8564994
Broyden mixing:
rms(total) = 0.30211E+02 rms(broyden)= 0.30211E+02
rms(prec ) = 0.30399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
3.4863 0.9141 0.9141 0.4222 0.4222 0.5311 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1761.95027654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.12500973
PAW double counting = 1342146.38797329 -1341594.16014428
entropy T*S EENTRO = -0.01449418
eigenvalues EBANDS = -642.97457346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 537.21025059 eV
energy without entropy = 537.22474477 energy(sigma->0) = 537.21508198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.7327484E+01 (-0.1261972E+02)
number of electron 135.9999961 magnetization 1.1625444
augmentation part -8.2971426 magnetization 0.7563924
Broyden mixing:
rms(total) = 0.34317E+02 rms(broyden)= 0.34317E+02
rms(prec ) = 0.34549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
3.8672 0.9286 0.9286 0.4234 0.4234 0.5453 0.3555 0.3555 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1813.26399791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.80200751
PAW double counting = 1500802.99047316 -1500252.35883349
entropy T*S EENTRO = -0.01715320
eigenvalues EBANDS = -588.05752155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.53773498 eV
energy without entropy = 544.55488818 energy(sigma->0) = 544.54345272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.2941289E+01 (-0.3824130E+01)
number of electron 135.9999946 magnetization 1.0713794
augmentation part -7.3777960 magnetization 1.0961755
Broyden mixing:
rms(total) = 0.34378E+02 rms(broyden)= 0.34378E+02
rms(prec ) = 0.34522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
3.6571 0.9177 0.9177 0.4237 0.4237 0.4580 0.3841 0.3841 0.2804 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1817.93313532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.71730521
PAW double counting = 1643292.63628482 -1642742.48224204
entropy T*S EENTRO = -0.01947241
eigenvalues EBANDS = -586.93445914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 541.59644619 eV
energy without entropy = 541.61591860 energy(sigma->0) = 541.60293699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.1176063E+02 (-0.1551930E+01)
number of electron 135.9999973 magnetization 0.9714908
augmentation part -8.4597978 magnetization 1.0226905
Broyden mixing:
rms(total) = 0.35565E+02 rms(broyden)= 0.35565E+02
rms(prec ) = 0.35921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.6102 1.0727 1.0727 0.5517 0.5517 0.4543 0.4543 0.4732 0.3608 0.3608
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1817.12951833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.67942296
PAW double counting = 1695912.98414576 -1695362.61166812
entropy T*S EENTRO = 0.03691829
eigenvalues EBANDS = -598.81141025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 529.83581989 eV
energy without entropy = 529.79890159 energy(sigma->0) = 529.82351379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7974115E+01 (-0.4853077E+00)
number of electron 135.9999959 magnetization 0.9253540
augmentation part -8.3369936 magnetization 0.8902657
Broyden mixing:
rms(total) = 0.35850E+02 rms(broyden)= 0.35850E+02
rms(prec ) = 0.36165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.7887 1.7887 0.5690 0.9165 0.4407 0.4407 0.5907 0.5907 0.4511 0.4288
0.2898 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1800.92769779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.36866874
PAW double counting = 1665698.01078781 -1665147.14428034
entropy T*S EENTRO = 0.04034933
eigenvalues EBANDS = -605.84733129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 537.80993446 eV
energy without entropy = 537.76958513 energy(sigma->0) = 537.79648469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.2718390E+01 (-0.2867926E+00)
number of electron 135.9999966 magnetization 0.6589055
augmentation part -8.4450195 magnetization 0.3734808
Broyden mixing:
rms(total) = 0.41246E+02 rms(broyden)= 0.41246E+02
rms(prec ) = 0.41534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
1.5996 1.5996 1.3973 1.3973 0.4358 0.4358 0.6366 0.6366 0.5398 0.5398
0.4388 0.2493 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1786.20261344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.77812680
PAW double counting = 1487060.97762534 -1486509.56679059
entropy T*S EENTRO = 0.02763521
eigenvalues EBANDS = -622.41296111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 535.09154409 eV
energy without entropy = 535.06390889 energy(sigma->0) = 535.08233236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.1433382E+02 (-0.2743000E+01)
number of electron 135.9999971 magnetization 0.5999682
augmentation part -7.6634124 magnetization -0.5043782
Broyden mixing:
rms(total) = 0.26438E+02 rms(broyden)= 0.26438E+02
rms(prec ) = 0.26629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
1.5902 1.5902 1.5804 1.5804 0.4360 0.4360 0.6813 0.6117 0.5342 0.5342
0.4287 0.2493 0.2493 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1796.47554717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.55182680
PAW double counting = 2059135.31323059 -2058583.94683211
entropy T*S EENTRO = 0.00010640
eigenvalues EBANDS = -597.96053970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.42536669 eV
energy without entropy = 549.42526029 energy(sigma->0) = 549.42533122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.3544473E+01 (-0.2066552E+01)
number of electron 135.9999964 magnetization 0.6978211
augmentation part -7.8531863 magnetization -1.3231135
Broyden mixing:
rms(total) = 0.17550E+02 rms(broyden)= 0.17550E+02
rms(prec ) = 0.17847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
1.9290 1.9290 1.2972 1.2972 0.4354 0.4354 0.7222 0.5860 0.4999 0.4999
0.4318 0.2496 0.2496 0.2521 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1807.15459203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.44185626
PAW double counting = 2470453.75118504 -2469902.51884841
entropy T*S EENTRO = -0.03304426
eigenvalues EBANDS = -585.67977974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 552.96983983 eV
energy without entropy = 553.00288409 energy(sigma->0) = 552.98085458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.1031828E+00 (-0.4733434E+00)
number of electron 135.9999960 magnetization 0.8442703
augmentation part -7.8287519 magnetization -0.9518956
Broyden mixing:
rms(total) = 0.16671E+02 rms(broyden)= 0.16671E+02
rms(prec ) = 0.16997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
2.0161 2.0161 1.2185 1.2185 0.4563 0.4563 0.4365 0.4365 0.7143 0.5178
0.5178 0.5507 0.4485 0.2528 0.2528 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1802.24267845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.89242319
PAW double counting = 2437817.55123564 -2437266.16952387
entropy T*S EENTRO = -0.03466521
eigenvalues EBANDS = -590.39206334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 552.86665705 eV
energy without entropy = 552.90132226 energy(sigma->0) = 552.87821212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1607766E+01 (-0.3266296E+00)
number of electron 135.9999959 magnetization 0.6495973
augmentation part -7.8340186 magnetization -0.9239865
Broyden mixing:
rms(total) = 0.19267E+02 rms(broyden)= 0.19267E+02
rms(prec ) = 0.19576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
1.9055 1.9055 1.3120 1.3120 0.5764 0.4376 0.4376 0.4707 0.4707 0.6959
0.5160 0.5160 0.5642 0.4491 0.2886 0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1799.10659420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.24665687
PAW double counting = 2249667.02009697 -2249115.58188634
entropy T*S EENTRO = -0.02179213
eigenvalues EBANDS = -594.85105176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 551.25889116 eV
energy without entropy = 551.28068329 energy(sigma->0) = 551.26615520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1743118E+01 (-0.1706474E+00)
number of electron 135.9999961 magnetization 1.1066409
augmentation part -7.7123419 magnetization -0.2043278
Broyden mixing:
rms(total) = 0.19119E+02 rms(broyden)= 0.19119E+02
rms(prec ) = 0.19393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
1.8038 1.8038 1.1880 1.1880 1.2180 1.2180 0.4370 0.4370 0.4975 0.4975
0.6132 0.6132 0.4969 0.4969 0.4667 0.3354 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1793.67335517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.33102843
PAW double counting = 2268909.09356114 -2268357.44955521
entropy T*S EENTRO = -0.05394294
eigenvalues EBANDS = -597.63044568
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 553.00200920 eV
energy without entropy = 553.05595214 energy(sigma->0) = 553.01999018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.7153977E+01 (-0.1072480E+01)
number of electron 135.9999956 magnetization 1.5421499
augmentation part -7.8091126 magnetization 0.2976019
Broyden mixing:
rms(total) = 0.21410E+02 rms(broyden)= 0.21410E+02
rms(prec ) = 0.21780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
1.8707 1.8707 1.5093 1.5093 1.3238 1.3238 0.4372 0.4372 0.7538 0.5465
0.5465 0.4869 0.4869 0.4843 0.4843 0.3328 0.3328 0.2508 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1790.38252933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.49115148
PAW double counting = 2147984.73929824 -2147433.31219882
entropy T*S EENTRO = 0.00780701
eigenvalues EBANDS = -609.75996873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.84803238 eV
energy without entropy = 545.84022537 energy(sigma->0) = 545.84543004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.5432763E+00 (-0.1083857E+01)
number of electron 135.9999956 magnetization 1.6892919
augmentation part -7.7810935 magnetization 0.5375329
Broyden mixing:
rms(total) = 0.20427E+02 rms(broyden)= 0.20427E+02
rms(prec ) = 0.20892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
2.3389 2.3389 1.2902 1.2902 1.2493 1.2493 0.9034 0.4372 0.4372 0.5620
0.5620 0.5311 0.5311 0.4089 0.4089 0.4429 0.4429 0.3526 0.2508 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1796.91581815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.92314387
PAW double counting = 2268705.20252415 -2268154.04889842
entropy T*S EENTRO = 0.01868968
eigenvalues EBANDS = -607.07537283
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.30475604 eV
energy without entropy = 545.28606636 energy(sigma->0) = 545.29852614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.3625858E+01 (-0.8453542E+00)
number of electron 135.9999957 magnetization 1.8919849
augmentation part -7.8087470 magnetization 0.7403087
Broyden mixing:
rms(total) = 0.15231E+02 rms(broyden)= 0.15230E+02
rms(prec ) = 0.15743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
2.0578 2.0578 1.2773 1.2773 1.4068 1.4068 0.8971 0.4372 0.4372 0.5739
0.5739 0.5473 0.5473 0.3956 0.3956 0.4657 0.4657 0.3503 0.3503 0.2507
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1807.44027746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.17147784
PAW double counting = 2546125.84996183 -2545574.83381876
entropy T*S EENTRO = 0.00584107
eigenvalues EBANDS = -593.52639025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.93061408 eV
energy without entropy = 548.92477301 energy(sigma->0) = 548.92866705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) : 0.5501287E+01 (-0.9591323E+00)
number of electron 135.9999957 magnetization 1.8493177
augmentation part -7.7887814 magnetization 0.5384087
Broyden mixing:
rms(total) = 0.12311E+02 rms(broyden)= 0.12311E+02
rms(prec ) = 0.12976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
2.2451 2.2451 1.2790 1.2790 1.3227 1.3227 0.8376 0.4373 0.4373 0.5670
0.5670 0.5385 0.5385 0.4116 0.4116 0.4698 0.4698 0.3249 0.3249 0.2506
0.2506 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1808.89652835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.67847414
PAW double counting = 2723062.20465758 -2722511.38640610
entropy T*S EENTRO = 0.00163680
eigenvalues EBANDS = -589.85976045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 554.43190084 eV
energy without entropy = 554.43026403 energy(sigma->0) = 554.43135524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.2236944E+01 (-0.1457727E+00)
number of electron 135.9999958 magnetization 1.9265394
augmentation part -7.7872267 magnetization 0.3423749
Broyden mixing:
rms(total) = 0.13057E+02 rms(broyden)= 0.13057E+02
rms(prec ) = 0.13685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.1913 2.1913 1.2789 1.2789 1.3591 1.3591 0.8376 0.4373 0.4373 0.5561
0.5561 0.5431 0.5431 0.3993 0.3993 0.4682 0.4682 0.3391 0.3391 0.2507
0.2507 0.1894 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1803.65194814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58514553
PAW double counting = 2656453.46951742 -2655902.50410366
entropy T*S EENTRO = 0.00971859
eigenvalues EBANDS = -594.58985743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 552.19495674 eV
energy without entropy = 552.18523815 energy(sigma->0) = 552.19171721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.2058908E+01 (-0.6988284E-01)
number of electron 135.9999958 magnetization 1.9637953
augmentation part -7.7878421 magnetization 0.4560727
Broyden mixing:
rms(total) = 0.12553E+02 rms(broyden)= 0.12553E+02
rms(prec ) = 0.13210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.1588 2.1588 1.2714 1.2714 1.4643 1.4643 0.8171 0.4373 0.4373 0.5597
0.5597 0.3457 0.3457 0.5301 0.5301 0.4688 0.4688 0.3582 0.3582 0.3498
0.3498 0.2507 0.2507 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1804.34736322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.07166325
PAW double counting = 2679562.91848250 -2679011.97500221
entropy T*S EENTRO = 0.01298069
eigenvalues EBANDS = -593.33034557
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 554.25386443 eV
energy without entropy = 554.24088375 energy(sigma->0) = 554.24953754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.8780450E+00 (-0.2538347E-01)
number of electron 135.9999957 magnetization 1.9537126
augmentation part -7.7881748 magnetization 0.5709730
Broyden mixing:
rms(total) = 0.12835E+02 rms(broyden)= 0.12835E+02
rms(prec ) = 0.13486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1826 2.1826 1.2745 1.2745 1.4208 1.4208 0.8399 0.5550 0.5550 0.4373
0.4373 0.4208 0.4208 0.5265 0.5265 0.4679 0.4679 0.3480 0.3480 0.3424
0.3424 0.2507 0.2507 0.2962 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1804.28185153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.22446371
PAW double counting = 2669360.25753285 -2668809.33256292
entropy T*S EENTRO = 0.01561453
eigenvalues EBANDS = -593.34913530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.13190942 eV
energy without entropy = 555.11629489 energy(sigma->0) = 555.12670458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.2128467E+01 (-0.5185389E-01)
number of electron 135.9999958 magnetization 1.8429996
augmentation part -7.7903316 magnetization 0.3830026
Broyden mixing:
rms(total) = 0.13174E+02 rms(broyden)= 0.13174E+02
rms(prec ) = 0.13813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
2.2501 2.2501 1.2711 1.2711 1.4332 1.4332 0.7170 0.7170 0.8084 0.4372
0.4372 0.5652 0.5652 0.4464 0.4464 0.5310 0.5310 0.4572 0.4572 0.3544
0.3544 0.3567 0.3567 0.3511 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1803.68123983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.59583679
PAW double counting = 2648813.34831974 -2648262.40727121
entropy T*S EENTRO = 0.01454775
eigenvalues EBANDS = -594.72185254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 553.00344261 eV
energy without entropy = 552.98889486 energy(sigma->0) = 552.99859336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1022757E+01 (-0.1050343E+00)
number of electron 135.9999957 magnetization 1.8187536
augmentation part -7.7910058 magnetization 0.2210087
Broyden mixing:
rms(total) = 0.12727E+02 rms(broyden)= 0.12727E+02
rms(prec ) = 0.13334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
2.2517 2.2517 1.2678 1.2678 1.4267 1.4267 0.9248 0.9248 0.8138 0.4372
0.4372 0.5764 0.5764 0.4574 0.4574 0.5222 0.5222 0.3866 0.3866 0.4627
0.4627 0.3472 0.3472 0.2507 0.2507 0.3262 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1801.59756748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.88649722
PAW double counting = 2664955.99907493 -2664404.97086480
entropy T*S EENTRO = 0.00332932
eigenvalues EBANDS = -594.56805025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 554.02620000 eV
energy without entropy = 554.02287068 energy(sigma->0) = 554.02509023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.2108396E+01 (-0.5564068E-01)
number of electron 135.9999957 magnetization 1.8037449
augmentation part -7.7942952 magnetization 0.3127654
Broyden mixing:
rms(total) = 0.12434E+02 rms(broyden)= 0.12434E+02
rms(prec ) = 0.13036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
2.6204 2.6204 1.3644 1.3644 1.2753 1.2753 1.1567 1.1567 0.7985 0.6099
0.6099 0.4372 0.4372 0.6124 0.6124 0.5397 0.5397 0.4430 0.4430 0.4503
0.4503 0.3674 0.3674 0.3747 0.3747 0.3672 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1799.44553021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.43805117
PAW double counting = 2658688.49921019 -2658137.40485136
entropy T*S EENTRO = 0.00555322
eigenvalues EBANDS = -595.12850997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 556.13459620 eV
energy without entropy = 556.12904298 energy(sigma->0) = 556.13274513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.2315203E+01 (-0.2349300E+00)
number of electron 135.9999957 magnetization 1.9294880
augmentation part -7.7984903 magnetization 0.8017433
Broyden mixing:
rms(total) = 0.12423E+02 rms(broyden)= 0.12423E+02
rms(prec ) = 0.12970E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
2.9613 2.9613 1.5085 1.5085 1.3320 1.3320 0.8312 0.8312 0.9812 0.9812
0.9398 0.4372 0.4372 0.5649 0.5649 0.4794 0.4794 0.5273 0.5273 0.5138
0.3856 0.3856 0.4307 0.4307 0.2507 0.2507 0.3809 0.3809 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1791.33343538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.24796937
PAW double counting = 2603558.89804176 -2603007.50964234
entropy T*S EENTRO = 0.01247108
eigenvalues EBANDS = -599.41644179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 558.44979946 eV
energy without entropy = 558.43732838 energy(sigma->0) = 558.44564243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.2067313E+01 (-0.3192986E+00)
number of electron 135.9999957 magnetization 1.9026760
augmentation part -7.7966316 magnetization 1.0781890
Broyden mixing:
rms(total) = 0.93728E+01 rms(broyden)= 0.93728E+01
rms(prec ) = 0.10027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
2.8333 2.8333 1.5863 1.5863 1.3547 1.3547 1.1971 0.8775 0.8775 0.9738
0.9738 0.4372 0.4372 0.5680 0.5680 0.5086 0.5086 0.4648 0.4648 0.5217
0.5217 0.4536 0.4536 0.3762 0.3762 0.2507 0.2507 0.3724 0.3724 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1790.49299670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.42559849
PAW double counting = 2779161.60388343 -2778610.15399240
entropy T*S EENTRO = 0.00476398
eigenvalues EBANDS = -598.06572321
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 560.51711209 eV
energy without entropy = 560.51234811 energy(sigma->0) = 560.51552410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.2121037E+01 (-0.2439711E+00)
number of electron 135.9999957 magnetization 1.7537915
augmentation part -7.8012534 magnetization 0.8427640
Broyden mixing:
rms(total) = 0.74053E+01 rms(broyden)= 0.74053E+01
rms(prec ) = 0.81939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
2.5792 2.5792 1.7401 1.7401 1.3769 1.3769 1.4193 0.9103 0.9103 0.9112
0.9112 0.4372 0.4372 0.6072 0.6072 0.5505 0.5505 0.4634 0.4634 0.5241
0.5241 0.3780 0.3780 0.4349 0.4349 0.4711 0.2507 0.2507 0.3857 0.3857
0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1792.38824818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.82114607
PAW double counting = 2909156.78684320 -2908605.41761203
entropy T*S EENTRO = 0.00161754
eigenvalues EBANDS = -596.81215469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 558.39607526 eV
energy without entropy = 558.39445773 energy(sigma->0) = 558.39553608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.8745774E+00 (-0.2803054E+00)
number of electron 135.9999957 magnetization 1.7390298
augmentation part -7.8168265 magnetization 1.1928994
Broyden mixing:
rms(total) = 0.77264E+01 rms(broyden)= 0.77264E+01
rms(prec ) = 0.84337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
2.5687 2.5687 1.7626 1.7626 1.3744 1.3744 1.4931 0.9068 0.9068 0.8985
0.8985 0.4372 0.4372 0.6254 0.6254 0.5388 0.5388 0.4602 0.4602 0.5198
0.5198 0.3776 0.3776 0.4328 0.4328 0.2507 0.2507 0.4419 0.3907 0.3907
0.3423 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1785.62860878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.41078060
PAW double counting = 2793708.86362342 -2793157.32947326
entropy T*S EENTRO = 0.00119433
eigenvalues EBANDS = -601.27207794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.27065266 eV
energy without entropy = 559.26945833 energy(sigma->0) = 559.27025455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.5004674E+00 (-0.2347312E-01)
number of electron 135.9999957 magnetization 1.7247198
augmentation part -7.8234585 magnetization 1.2475953
Broyden mixing:
rms(total) = 0.73828E+01 rms(broyden)= 0.73828E+01
rms(prec ) = 0.81058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
2.6059 2.6059 1.7644 1.7644 1.3772 1.3772 1.4261 0.9084 0.9084 0.9127
0.9127 0.4372 0.4372 0.6262 0.6262 0.5410 0.5410 0.4622 0.4622 0.5242
0.5242 0.3787 0.3787 0.4327 0.4327 0.4393 0.3900 0.3900 0.2507 0.2507
0.3419 0.0792 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1785.08046803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.36945074
PAW double counting = 2796680.11416103 -2796128.56181011
entropy T*S EENTRO = 0.00119675
eigenvalues EBANDS = -601.37928427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.77112011 eV
energy without entropy = 559.76992336 energy(sigma->0) = 559.77072119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1532962E+01 (-0.2943893E-01)
number of electron 135.9999956 magnetization 1.7824983
augmentation part -7.8255534 magnetization 1.4336650
Broyden mixing:
rms(total) = 0.72514E+01 rms(broyden)= 0.72514E+01
rms(prec ) = 0.79561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7852
2.5568 2.5568 1.6592 1.6592 1.3796 1.3796 1.4842 0.9151 0.9151 0.6874
0.9798 0.9798 0.4372 0.4372 0.6129 0.6129 0.5625 0.5625 0.4641 0.4641
0.5165 0.5165 0.4695 0.4348 0.4348 0.3748 0.3748 0.2507 0.2507 0.3860
0.3860 0.3461 0.3238 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1782.25983799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.55521367
PAW double counting = 2788434.87043846 -2787883.22226840
entropy T*S EENTRO = 0.00187919
eigenvalues EBANDS = -602.57769071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 561.30408237 eV
energy without entropy = 561.30220318 energy(sigma->0) = 561.30345597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.4691989E+00 (-0.1696523E-01)
number of electron 135.9999956 magnetization 1.7720476
augmentation part -7.8197775 magnetization 1.3144878
Broyden mixing:
rms(total) = 0.68159E+01 rms(broyden)= 0.68159E+01
rms(prec ) = 0.75722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
2.5358 2.5358 1.6835 1.6835 1.3812 1.3812 1.5035 0.9138 0.9138 0.9753
0.9753 0.4652 0.4372 0.4372 0.6056 0.6056 0.5676 0.5676 0.1996 0.4638
0.4638 0.5173 0.5173 0.4771 0.4351 0.4351 0.3733 0.3733 0.3855 0.3855
0.2507 0.2507 0.3462 0.3315 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1107.04101221
-Hartree energ DENC = -1783.59713351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.45895656
PAW double counting = 2829913.17847547 -2829361.57506348
entropy T*S EENTRO = 0.00107716
eigenvalues EBANDS = -601.76029113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 560.83488344 eV
energy without entropy = 560.83380627 energy(sigma->0) = 560.83452438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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