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 02:11:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 36*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 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.783 0.483 0.143- 19 2.43 24 2.55 5 2.60
2 0.786 0.200 0.411- 4 2.38 13 2.41
3 0.020 0.558 0.277- 8 2.29 17 2.60
4 0.028 0.216 0.276- 2 2.38 18 2.54
5 0.890 0.372 0.250- 6 2.00 1 2.60 24 2.65
6 0.919 0.429 0.401- 5 2.00 8 2.26 24 2.36
7 0.256 0.390 0.216- 23 2.10 8 2.19 29 2.55
8 0.186 0.469 0.349- 7 2.19 6 2.26 3 2.29 29 2.34
9 0.088 0.452 0.630- 15 0.29 11 2.47
10 0.852 0.507 0.871- 14 1.85 16 2.33 32 2.49
11 0.338 0.517 0.710- 35 0.85 32 2.01 31 2.16 25 2.27 22 2.37 9 2.47 16 2.65
12 0.316 0.360 0.796- 28 0.93 21 2.14 30 2.38
13 0.860 0.304 0.515- 2 2.41
14 0.824 0.413 0.862- 10 1.85
15 0.075 0.439 0.621- 9 0.29
16 0.147 0.486 0.906- 30 2.11 17 2.25 10 2.33 11 2.65
17 0.219 0.510 0.103- 16 2.25 19 2.42 30 2.53 3 2.60
18 0.238 0.226 0.457- 20 2.12 4 2.54
19 0.504 0.537 0.187- 17 2.42 1 2.43 24 2.63
20 0.479 0.267 0.398- 18 2.12 29 2.55
21 0.407 0.319 0.968- 12 2.14 30 2.43 28 2.61
22 0.469 0.551 0.522- 36 0.93 31 1.69 25 1.77 27 1.79 11 2.37
23 0.525 0.373 0.239- 24 1.94 7 2.10
24 0.626 0.444 0.339- 23 1.94 6 2.36 1 2.55 19 2.63 5 2.65
25 0.540 0.472 0.581- 31 0.14 36 0.88 35 1.46 34 1.67 22 1.77 27 2.20 11 2.27 32 2.62
26 0.377 0.173 0.856-
27 0.657 0.572 0.611- 22 1.79 31 2.10 25 2.20
28 0.410 0.371 0.747- 12 0.93 30 2.59 21 2.61
29 0.302 0.373 0.447- 8 2.34 20 2.55 7 2.55
30 0.393 0.442 0.947- 32 2.00 16 2.11 12 2.38 21 2.43 17 2.53 28 2.59
31 0.535 0.478 0.588- 25 0.14 36 0.83 35 1.35 34 1.65 22 1.69 27 2.10 11 2.16 32 2.54
32 0.537 0.491 0.821- 30 2.00 11 2.01 10 2.49 31 2.54 25 2.62
33 0.387 0.701 0.546-
34 0.326 0.471 0.552- 31 1.65 25 1.67
35 0.424 0.496 0.679- 11 0.85 31 1.35 25 1.46
36 0.522 0.509 0.539- 31 0.83 25 0.88 22 0.93
37 0.489 0.350 0.602-
-----------------------------------------------------------------------------
| |
| 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)
0.783160240 0.483025450 0.143057980
0.786206080 0.199787070 0.411348850
0.020457170 0.557879840 0.276702360
0.027576850 0.215628410 0.276015690
0.890453750 0.372385580 0.249574080
0.918808340 0.429435510 0.400795780
0.255953370 0.390192560 0.216216330
0.185570110 0.469122780 0.349196930
0.088021730 0.451925640 0.629501400
0.851650140 0.506792320 0.871054800
0.337723810 0.517271540 0.710411250
0.315767360 0.359729500 0.795873010
0.859754440 0.304425660 0.515163780
0.823594570 0.413332570 0.862208760
0.074519320 0.438989120 0.620670220
0.146947470 0.485741440 0.906312600
0.219499120 0.510426230 0.102645650
0.237733050 0.225950410 0.456552830
0.504045790 0.537011030 0.186768230
0.479274220 0.267414830 0.397867060
0.406735170 0.319412240 0.968102560
0.468764380 0.550802170 0.521535760
0.525050190 0.373010000 0.238858880
0.626402980 0.444477580 0.338924830
0.539650850 0.471626290 0.581483150
0.377436430 0.172621650 0.856402350
0.657315460 0.572386430 0.610591190
0.409915350 0.371400250 0.746608050
0.301529480 0.373490670 0.447164120
0.392744070 0.442385030 0.947157540
0.535490020 0.477529690 0.587736810
0.537073890 0.490827950 0.820936160
0.387470910 0.701384280 0.545876840
0.326132750 0.471338430 0.552287890
0.424388640 0.496246670 0.678671040
0.522233130 0.509380440 0.538916240
0.488794820 0.350418340 0.601593930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
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= 87
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1222 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 4
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 = 644.9 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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.13 297.83
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 19
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)
0.78316024 0.48302545 0.14305798
0.78620608 0.19978707 0.41134885
0.02045717 0.55787984 0.27670236
0.02757685 0.21562841 0.27601569
0.89045375 0.37238558 0.24957408
0.91880834 0.42943551 0.40079578
0.25595337 0.39019256 0.21621633
0.18557011 0.46912278 0.34919693
0.08802173 0.45192564 0.62950140
0.85165014 0.50679232 0.87105480
0.33772381 0.51727154 0.71041125
0.31576736 0.35972950 0.79587301
0.85975444 0.30442566 0.51516378
0.82359457 0.41333257 0.86220876
0.07451932 0.43898912 0.62067022
0.14694747 0.48574144 0.90631260
0.21949912 0.51042623 0.10264565
0.23773305 0.22595041 0.45655283
0.50404579 0.53701103 0.18676823
0.47927422 0.26741483 0.39786706
0.40673517 0.31941224 0.96810256
0.46876438 0.55080217 0.52153576
0.52505019 0.37301000 0.23885888
0.62640298 0.44447758 0.33892483
0.53965085 0.47162629 0.58148315
0.37743643 0.17262165 0.85640235
0.65731546 0.57238643 0.61059119
0.40991535 0.37140025 0.74660805
0.30152948 0.37349067 0.44716412
0.39274407 0.44238503 0.94715754
0.53549002 0.47752969 0.58773681
0.53707389 0.49082795 0.82093616
0.38747091 0.70138428 0.54587684
0.32613275 0.47133843 0.55228789
0.42438864 0.49624667 0.67867104
0.52223313 0.50938044 0.53891624
0.48879482 0.35041834 0.60159393
position of ions in cartesian coordinates (Angst):
6.00143524 9.49777773 1.55035652
6.02477581 3.92843314 4.45789444
0.15676534 10.96964708 2.99869542
0.21132416 4.23992299 2.99125380
6.82363613 7.32225490 2.70469919
7.04092019 8.44403338 4.34352807
1.96139627 7.67239533 2.34319258
1.42204231 9.22440814 3.78433792
0.67451932 8.88625905 6.82207034
6.52628019 9.96510807 9.43984734
2.58801133 10.17116202 7.69891142
2.41975686 7.07339713 8.62508274
6.58838425 5.98595220 5.58296383
6.31128755 8.12739966 9.34398051
0.57104900 8.63188697 6.72636455
1.12607316 9.55118251 9.82194529
1.68204371 10.03656200 1.11239760
1.82177214 4.44288551 4.94778172
3.86255329 10.55930158 2.02405587
3.67272628 5.25820454 4.31178877
3.11685228 6.28063482 10.49157915
3.59218832 10.83047815 5.65201863
4.02351211 7.33453293 2.58857579
4.80018868 8.73980710 3.67301650
4.13539843 9.27363490 6.30168408
2.89233311 3.39427677 9.28105493
5.03707410 11.25489161 6.61713548
3.14122232 7.30288026 8.09118556
2.31065056 7.34398439 4.84603383
3.00963708 8.69866108 10.26459252
4.10351357 9.38971405 6.36945662
4.11565093 9.65119906 8.89669861
2.96922833 13.79138924 5.91580924
2.49918788 9.26797468 5.98528746
3.25213259 9.75774790 7.35493451
4.00192470 10.01599853 5.84037541
3.74568359 6.89031086 6.51962983
--------------------------------------------------------------------------------------------------------
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 590063. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3137. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 334291. 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 1120
Maximum index for augmentation-charges 4132 (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 : 1440
total energy-change (2. order) : 0.2984203E+04 (-0.3962149E+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 = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12607.61730662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.70533766
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01407975
eigenvalues EBANDS = -178.62393460
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2984.20308121 eV
energy without entropy = 2984.21716096 energy(sigma->0) = 2984.20777446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8764832E+03 (-0.8450583E+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 = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12607.61730662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.70533766
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.01213630
eigenvalues EBANDS = -1055.10911680
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2107.71984247 eV
energy without entropy = 2107.73197876 energy(sigma->0) = 2107.72388790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.2248490E+03 (-0.2146121E+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 = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12607.61730662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.70533766
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = -0.00279597
eigenvalues EBANDS = -1279.96748447
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1882.87081512 eV
energy without entropy = 1882.87361109 energy(sigma->0) = 1882.87174711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4252960E+02 (-0.4134148E+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 = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12607.61730662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.70533766
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02525181
eigenvalues EBANDS = -1322.52512798
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1840.34121939 eV
energy without entropy = 1840.31596758 energy(sigma->0) = 1840.33280212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2802907E+01 (-0.2757139E+01)
number of electron 136.0000006 magnetization 0.0916842
augmentation part -7.6625168 magnetization 0.0900038
Broyden mixing:
rms(total) = 0.18464E+03 rms(broyden)= 0.18464E+03
rms(prec ) = 0.18472E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12607.61730662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.70533766
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01680041
eigenvalues EBANDS = -1325.31958407
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1837.53831190 eV
energy without entropy = 1837.52151149 energy(sigma->0) = 1837.53271176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.4628379E+02 (-0.1613698E+03)
number of electron 136.0000021 magnetization 0.1168677
augmentation part -6.8282632 magnetization -0.1993294
Broyden mixing:
rms(total) = 0.45442E+02 rms(broyden)= 0.45441E+02
rms(prec ) = 0.45701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13140.33745331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.70999010
PAW double counting = 3879290.60367692 -3878732.08647391
entropy T*S EENTRO = 0.01952065
eigenvalues EBANDS = -749.45080977
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1883.82209843 eV
energy without entropy = 1883.80257778 energy(sigma->0) = 1883.81559155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1862
total energy-change (2. order) : 0.1044663E+03 (-0.4128900E+02)
number of electron 136.0000001 magnetization 0.1026346
augmentation part -7.2883789 magnetization 0.1641906
Broyden mixing:
rms(total) = 0.31249E+02 rms(broyden)= 0.31249E+02
rms(prec ) = 0.31316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
0.9916 0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12836.74751397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.77392847
PAW double counting = 2581944.08527546 -2581385.76214679
entropy T*S EENTRO = -0.00151213
eigenvalues EBANDS = -949.29539596
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1988.28840608 eV
energy without entropy = 1988.28991821 energy(sigma->0) = 1988.28891013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.6608020E+01 (-0.1417903E+02)
number of electron 136.0000001 magnetization 0.1020769
augmentation part -7.3490797 magnetization 0.1400155
Broyden mixing:
rms(total) = 0.35636E+02 rms(broyden)= 0.35636E+02
rms(prec ) = 0.35659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
0.9803 0.2944 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12918.81034966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.84063279
PAW double counting = 2946016.37585353 -2945458.42379479
entropy T*S EENTRO = 0.01882243
eigenvalues EBANDS = -861.20710081
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1994.89642585 eV
energy without entropy = 1994.87760342 energy(sigma->0) = 1994.89015171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1819435E+01 (-0.2462151E+01)
number of electron 136.0000001 magnetization 0.1059091
augmentation part -7.5102235 magnetization 0.0743658
Broyden mixing:
rms(total) = 0.35328E+02 rms(broyden)= 0.35328E+02
rms(prec ) = 0.35353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4488
0.9733 0.4191 0.2013 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12909.83271264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.81274174
PAW double counting = 2988898.58685882 -2988340.65758349
entropy T*S EENTRO = 0.02448099
eigenvalues EBANDS = -872.01493900
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1993.07699088 eV
energy without entropy = 1993.05250989 energy(sigma->0) = 1993.06883055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1507697E+01 (-0.1351225E+01)
number of electron 135.9999999 magnetization 0.0988154
augmentation part -7.4629195 magnetization 0.1026577
Broyden mixing:
rms(total) = 0.34713E+02 rms(broyden)= 0.34713E+02
rms(prec ) = 0.34743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
0.5466 0.9458 0.5306 0.5306 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12925.11367633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.84580695
PAW double counting = 2964342.85395439 -2963784.95138357
entropy T*S EENTRO = -0.03317768
eigenvalues EBANDS = -858.12424410
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1991.56929371 eV
energy without entropy = 1991.60247139 energy(sigma->0) = 1991.58035294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1942778E+02 (-0.4630172E+01)
number of electron 136.0000000 magnetization 0.0979114
augmentation part -7.4885796 magnetization 0.0210441
Broyden mixing:
rms(total) = 0.31024E+02 rms(broyden)= 0.31024E+02
rms(prec ) = 0.31100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
0.9058 0.9369 0.6757 0.6757 0.4369 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -12989.46012555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.65189451
PAW double counting = 3066236.73456945 -3065678.82593171
entropy T*S EENTRO = 0.00091776
eigenvalues EBANDS = -813.43965245
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1972.14151094 eV
energy without entropy = 1972.14059318 energy(sigma->0) = 1972.14120502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3451581E+01 (-0.2613880E+01)
number of electron 135.9999999 magnetization 0.0983626
augmentation part -7.5202762 magnetization -0.0058233
Broyden mixing:
rms(total) = 0.28609E+02 rms(broyden)= 0.28609E+02
rms(prec ) = 0.28697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.3199 0.9176 0.7913 0.7913 0.4823 0.3358 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13006.83292971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18453419
PAW double counting = 3101344.14690906 -3100786.28103088
entropy T*S EENTRO = 0.02873679
eigenvalues EBANDS = -799.97084871
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1968.68993031 eV
energy without entropy = 1968.66119352 energy(sigma->0) = 1968.68035138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1994296E+02 (-0.2930858E+02)
number of electron 136.0000018 magnetization 0.1367360
augmentation part -6.8174628 magnetization -0.5299364
Broyden mixing:
rms(total) = 0.21264E+02 rms(broyden)= 0.21264E+02
rms(prec ) = 0.21862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7380
1.6985 0.8346 0.8346 0.8601 0.5355 0.4466 0.4466 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13186.91960676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.50956983
PAW double counting = 3190386.26157164 -3189828.72913785
entropy T*S EENTRO = 0.00256581
eigenvalues EBANDS = -680.14247866
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1948.74697231 eV
energy without entropy = 1948.74440649 energy(sigma->0) = 1948.74611704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.2472675E+03 (-0.1209089E+03)
number of electron 136.0000000 magnetization 0.1409347
augmentation part -7.0840375 magnetization -0.4786182
Broyden mixing:
rms(total) = 0.95776E+02 rms(broyden)= 0.95775E+02
rms(prec ) = 0.96059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
1.7509 0.8346 0.8346 0.8229 0.5802 0.4681 0.4681 0.2574 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13210.02351361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -177.07968544
PAW double counting = 3178447.36913743 -3177894.84263885
entropy T*S EENTRO = 0.00737639
eigenvalues EBANDS = -956.73482764
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1701.47947624 eV
energy without entropy = 1701.47209984 energy(sigma->0) = 1701.47701744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1322402E+04 (-0.4485915E+05)
number of electron 136.0000002 magnetization 0.1471045
augmentation part -6.6327894 magnetization -0.6913458
Broyden mixing:
rms(total) = 0.36134E+02 rms(broyden)= 0.36134E+02
rms(prec ) = 0.36546E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
1.7720 0.8348 0.8348 0.8189 0.5718 0.4766 0.4766 0.2571 0.0198 0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13218.23173782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -170.73434021
PAW double counting = 3185825.21620257 -3184242.16242905
entropy T*S EENTRO = -0.02501667
eigenvalues EBANDS = -662.96483780
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3023.88146897 eV
energy without entropy = 3023.90648564 energy(sigma->0) = 3023.88980786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2341
total energy-change (2. order) :-0.1175885E+04 (-0.1013828E+03)
number of electron 135.9999999 magnetization 0.1239369
augmentation part -7.1069940 magnetization 0.4172284
Broyden mixing:
rms(total) = 0.33847E+02 rms(broyden)= 0.33847E+02
rms(prec ) = 0.34717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
1.7486 0.8315 0.8315 0.8164 0.5899 0.4751 0.4751 0.2605 0.0489 0.0443
0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13217.45613305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -167.23619444
PAW double counting = 3175922.90092240 -3175368.46133543
entropy T*S EENTRO = -0.00371210
eigenvalues EBANDS = -814.53065076
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1847.99652458 eV
energy without entropy = 1848.00023668 energy(sigma->0) = 1847.99776194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1994
total energy-change (2. order) :-0.4503202E+01 (-0.5390859E+02)
number of electron 135.9999999 magnetization 0.2500596
augmentation part -7.1275527 magnetization -1.0291906
Broyden mixing:
rms(total) = 0.34981E+02 rms(broyden)= 0.34981E+02
rms(prec ) = 0.35929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
2.1399 0.8786 0.8786 0.7121 0.5567 0.5567 0.5348 0.2647 0.1513 0.1513
0.1041 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13223.21522207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -158.32174180
PAW double counting = 3177957.22673994 -3177398.98653540
entropy T*S EENTRO = 0.00944435
eigenvalues EBANDS = -826.00299064
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1843.49332234 eV
energy without entropy = 1843.48387798 energy(sigma->0) = 1843.49017422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1519449E+03 (-0.2697214E+02)
number of electron 135.9999999 magnetization 0.0840794
augmentation part -7.0149280 magnetization -1.9395456
Broyden mixing:
rms(total) = 0.50698E+02 rms(broyden)= 0.50698E+02
rms(prec ) = 0.51837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5471
1.1085 1.1085 0.7529 0.7529 0.7294 0.7294 0.5872 0.5872 0.2513 0.2513
0.1202 0.1202 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13253.87397557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -105.60046668
PAW double counting = 3204223.27075095 -3203663.95887557
entropy T*S EENTRO = 0.00745104
eigenvalues EBANDS = -1001.08006558
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1691.54844655 eV
energy without entropy = 1691.54099551 energy(sigma->0) = 1691.54596287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1706
total energy-change (2. order) : 0.1291949E+03 (-0.2830465E+02)
number of electron 135.9999997 magnetization 0.0644213
augmentation part -7.3917685 magnetization -0.7279342
Broyden mixing:
rms(total) = 0.48536E+02 rms(broyden)= 0.48536E+02
rms(prec ) = 0.49220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
1.1071 1.1071 0.8134 0.8134 0.7207 0.7207 0.6035 0.5206 0.2660 0.2660
0.1175 0.1175 0.0545 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13211.79143962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -149.63391835
PAW double counting = 3132746.87074452 -3132196.42519342
entropy T*S EENTRO = 0.01800253
eigenvalues EBANDS = -861.07846973
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1820.74335388 eV
energy without entropy = 1820.72535135 energy(sigma->0) = 1820.73735304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.2295661E+02 (-0.1072138E+02)
number of electron 135.9999998 magnetization -0.0908894
augmentation part -7.2295943 magnetization -1.0619508
Broyden mixing:
rms(total) = 0.43344E+02 rms(broyden)= 0.43344E+02
rms(prec ) = 0.44081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
1.1914 1.1914 0.8979 0.8979 0.7718 0.6687 0.6687 0.4588 0.2764 0.2764
0.2607 0.1147 0.1147 0.1297 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13200.93647951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -149.55148492
PAW double counting = 3137478.33372176 -3136921.01319929
entropy T*S EENTRO = -0.00703856
eigenvalues EBANDS = -901.82240295
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1797.78674448 eV
energy without entropy = 1797.79378304 energy(sigma->0) = 1797.78909067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1625
total energy-change (2. order) : 0.1087053E+03 (-0.1646470E+02)
number of electron 136.0000000 magnetization -0.9711933
augmentation part -7.2262758 magnetization -0.5999308
Broyden mixing:
rms(total) = 0.36755E+02 rms(broyden)= 0.36755E+02
rms(prec ) = 0.37416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.4137 1.4137 1.2401 1.2401 0.8924 0.6466 0.6466 0.4554 0.4554 0.3309
0.3309 0.2971 0.1147 0.1147 0.1332 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13201.36909397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -159.32520245
PAW double counting = 3141100.45658303 -3140543.51437694
entropy T*S EENTRO = 0.01577166
eigenvalues EBANDS = -782.55531019
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1906.49199908 eV
energy without entropy = 1906.47622743 energy(sigma->0) = 1906.48674186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1897
total energy-change (2. order) : 0.1470521E+03 (-0.4802165E+02)
number of electron 136.0000001 magnetization -1.1114466
augmentation part -7.1198152 magnetization -2.5173152
Broyden mixing:
rms(total) = 0.14897E+02 rms(broyden)= 0.14897E+02
rms(prec ) = 0.15337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
1.3801 1.3801 1.5015 1.0885 1.0885 0.7027 0.7027 0.4890 0.4890 0.3956
0.3022 0.3022 0.2755 0.1337 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13256.56878188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -166.44414887
PAW double counting = 3531184.06299895 -3530630.27155118
entropy T*S EENTRO = 0.00456160
eigenvalues EBANDS = -570.02258891
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2053.54411766 eV
energy without entropy = 2053.53955606 energy(sigma->0) = 2053.54259712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.2571720E+02 (-0.1605391E+02)
number of electron 136.0000001 magnetization -0.7897693
augmentation part -7.1305968 magnetization -1.2015062
Broyden mixing:
rms(total) = 0.26504E+02 rms(broyden)= 0.26504E+02
rms(prec ) = 0.26650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
2.3064 1.3864 1.3864 0.7911 0.7911 0.8226 0.8226 0.5317 0.5317 0.4289
0.4289 0.3268 0.3268 0.2888 0.1338 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13256.29292018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -193.92460496
PAW double counting = 4080223.00516713 -4079671.67677335
entropy T*S EENTRO = -0.00128204
eigenvalues EBANDS = -566.06630175
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2027.82691280 eV
energy without entropy = 2027.82819484 energy(sigma->0) = 2027.82734015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2165202E+02 (-0.6571449E+01)
number of electron 136.0000011 magnetization -0.6189389
augmentation part -6.9617353 magnetization -0.8477598
Broyden mixing:
rms(total) = 0.16598E+02 rms(broyden)= 0.16598E+02
rms(prec ) = 0.16820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
2.3835 1.4059 1.4059 0.8414 0.8414 0.7754 0.7754 0.6043 0.6043 0.4638
0.4638 0.3140 0.3140 0.3348 0.2751 0.1338 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13191.44465198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.55329647
PAW double counting = 4049751.90290699 -4049198.05938387
entropy T*S EENTRO = -0.01780152
eigenvalues EBANDS = -621.43650890
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2006.17489220 eV
energy without entropy = 2006.19269372 energy(sigma->0) = 2006.18082604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7984417E+01 (-0.5072467E+01)
number of electron 136.0000003 magnetization -0.5280154
augmentation part -7.3596740 magnetization -0.8398576
Broyden mixing:
rms(total) = 0.83672E+01 rms(broyden)= 0.83672E+01
rms(prec ) = 0.87661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.0922 1.4067 1.4067 1.0820 0.9067 0.9067 0.6070 0.6070 0.5762 0.5762
0.5037 0.5037 0.3263 0.3263 0.3198 0.2884 0.1338 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13151.82415840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.76763127
PAW double counting = 4002695.02414133 -4002140.00531773
entropy T*S EENTRO = -0.01600000
eigenvalues EBANDS = -656.00418703
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1998.19047486 eV
energy without entropy = 1998.20647486 energy(sigma->0) = 1998.19580819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.9582808E+01 (-0.3340209E+01)
number of electron 136.0000016 magnetization -0.7018114
augmentation part -7.0223347 magnetization -0.6369689
Broyden mixing:
rms(total) = 0.89994E+01 rms(broyden)= 0.89993E+01
rms(prec ) = 0.93365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
2.2930 1.3766 1.3766 0.8790 0.8790 1.0043 0.6086 0.6086 0.6554 0.5099
0.5099 0.5355 0.4486 0.3262 0.3262 0.3125 0.2779 0.1338 0.1147 0.1147
0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13138.82945363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.35615346
PAW double counting = 3845381.44887014 -3844826.10578683
entropy T*S EENTRO = 0.00020047
eigenvalues EBANDS = -667.33363739
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1988.60766726 eV
energy without entropy = 1988.60746678 energy(sigma->0) = 1988.60760043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.2187131E+02 (-0.4872240E+01)
number of electron 136.0000001 magnetization -0.7546949
augmentation part -7.3569050 magnetization 0.2251261
Broyden mixing:
rms(total) = 0.68309E+01 rms(broyden)= 0.68308E+01
rms(prec ) = 0.70343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.1315 1.3796 1.3796 1.1830 0.9304 0.9304 0.6778 0.5800 0.5800 0.5718
0.5718 0.4515 0.4515 0.3806 0.3139 0.3139 0.2849 0.2849 0.1338 0.1147
0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13129.44780127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.74052520
PAW double counting = 3965246.22785514 -3964692.17906265
entropy T*S EENTRO = 0.01681802
eigenvalues EBANDS = -662.18193068
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2010.47898132 eV
energy without entropy = 2010.46216330 energy(sigma->0) = 2010.47337531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4589804E+01 (-0.8725354E+00)
number of electron 136.0000003 magnetization -0.7760628
augmentation part -7.2807271 magnetization 0.2554981
Broyden mixing:
rms(total) = 0.79794E+01 rms(broyden)= 0.79794E+01
rms(prec ) = 0.81189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
2.1187 1.3786 1.3786 1.2593 0.9901 0.9901 0.7649 0.5338 0.5338 0.5708
0.5708 0.4566 0.4566 0.3642 0.3642 0.3273 0.3273 0.2956 0.2689 0.1338
0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13135.18706457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.94319531
PAW double counting = 4007741.46348195 -4007187.33403622
entropy T*S EENTRO = 0.03290760
eigenvalues EBANDS = -654.92654451
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2005.88917689 eV
energy without entropy = 2005.85626929 energy(sigma->0) = 2005.87820769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2638724E+01 (-0.1870276E+00)
number of electron 136.0000006 magnetization -0.7759974
augmentation part -7.1902142 magnetization 0.1125032
Broyden mixing:
rms(total) = 0.75911E+01 rms(broyden)= 0.75911E+01
rms(prec ) = 0.77269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
2.1050 1.3772 1.3772 1.2787 0.9905 0.9905 0.7616 0.5491 0.5491 0.5070
0.5070 0.4280 0.4280 0.4157 0.4157 0.3719 0.3136 0.3136 0.2872 0.2872
0.1338 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13136.59816402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.89944385
PAW double counting = 4052670.54256589 -4052116.24820886
entropy T*S EENTRO = -0.02708837
eigenvalues EBANDS = -653.30283580
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2003.25045295 eV
energy without entropy = 2003.27754132 energy(sigma->0) = 2003.25948241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1518831E+01 (-0.1224165E+00)
number of electron 136.0000003 magnetization -0.7719275
augmentation part -7.2602340 magnetization 0.0238659
Broyden mixing:
rms(total) = 0.73823E+01 rms(broyden)= 0.73823E+01
rms(prec ) = 0.75257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6010
2.1187 1.3774 1.3774 1.2729 0.9957 0.9957 0.7675 0.5641 0.5641 0.4986
0.4986 0.4785 0.4785 0.4117 0.4117 0.3907 0.3155 0.3155 0.2872 0.2872
0.1147 0.1147 0.1338 0.2405 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13133.57132541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91984026
PAW double counting = 4081797.36022491 -4081243.01974821
entropy T*S EENTRO = 0.01194809
eigenvalues EBANDS = -655.91326470
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2001.73162237 eV
energy without entropy = 2001.71967428 energy(sigma->0) = 2001.72763967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3001734E+00 (-0.1862835E-01)
number of electron 136.0000003 magnetization -0.7683425
augmentation part -7.2430786 magnetization -0.1254279
Broyden mixing:
rms(total) = 0.68980E+01 rms(broyden)= 0.68980E+01
rms(prec ) = 0.70435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
2.1181 1.3776 1.3776 1.2795 1.0042 1.0042 0.7732 0.5716 0.5716 0.5099
0.5099 0.3787 0.4903 0.4903 0.4159 0.4159 0.3836 0.3148 0.3148 0.2867
0.2867 0.1338 0.1147 0.1147 0.1678 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13132.06134333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.22779955
PAW double counting = 4091406.97089035 -4090852.63190293
entropy T*S EENTRO = 0.00709985
eigenvalues EBANDS = -656.80877651
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2002.03179582 eV
energy without entropy = 2002.02469596 energy(sigma->0) = 2002.02942920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2098861E+00 (-0.1816315E-02)
number of electron 136.0000003 magnetization -0.7755674
augmentation part -7.2431662 magnetization -0.1383104
Broyden mixing:
rms(total) = 0.69743E+01 rms(broyden)= 0.69743E+01
rms(prec ) = 0.71174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
2.1105 1.3775 1.3775 1.3035 1.0279 1.0279 0.7770 0.4675 0.5320 0.5320
0.5749 0.5749 0.4806 0.4806 0.1338 0.3927 0.3927 0.3830 0.3138 0.3138
0.2879 0.2879 0.2770 0.2770 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13131.65556415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.11629474
PAW double counting = 4089428.91414234 -4088874.58061624
entropy T*S EENTRO = 0.00742716
eigenvalues EBANDS = -657.11104046
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2002.24168187 eV
energy without entropy = 2002.23425471 energy(sigma->0) = 2002.23920615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4023552E+00 (-0.4933240E-02)
number of electron 136.0000004 magnetization -0.7471878
augmentation part -7.2310786 magnetization -0.1577933
Broyden mixing:
rms(total) = 0.68245E+01 rms(broyden)= 0.68245E+01
rms(prec ) = 0.69682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
2.1112 1.3788 1.3788 1.3011 1.0245 1.0245 0.7787 0.4008 0.4008 0.5382
0.5382 0.5782 0.5782 0.4837 0.4837 0.1338 0.3999 0.3999 0.3908 0.3154
0.3154 0.3131 0.3131 0.2845 0.2910 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13131.35464412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.73321954
PAW double counting = 4100315.83884767 -4099761.48247933
entropy T*S EENTRO = 0.00401991
eigenvalues EBANDS = -657.21682585
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2001.83932671 eV
energy without entropy = 2001.83530680 energy(sigma->0) = 2001.83798674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8745943E+00 (-0.2903196E-01)
number of electron 136.0000002 magnetization -0.7477383
augmentation part -7.2663598 magnetization -0.0032121
Broyden mixing:
rms(total) = 0.73220E+01 rms(broyden)= 0.73220E+01
rms(prec ) = 0.74659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
2.0859 1.3782 1.3782 1.3111 1.0228 1.0228 0.5728 0.5728 0.7743 0.5489
0.5489 0.5691 0.5691 0.4791 0.4791 0.4251 0.4251 0.1338 0.4078 0.4078
0.3881 0.3160 0.3160 0.1147 0.1147 0.2889 0.2889 0.2713 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13131.01179133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88764594
PAW double counting = 4078528.11993516 -4077973.70792559
entropy T*S EENTRO = 0.01651745
eigenvalues EBANDS = -658.34798525
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2000.96473245 eV
energy without entropy = 2000.94821500 energy(sigma->0) = 2000.95922663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2017166E+00 (-0.1275728E-01)
number of electron 136.0000002 magnetization -0.7480891
augmentation part -7.2582307 magnetization 0.0222051
Broyden mixing:
rms(total) = 0.72973E+01 rms(broyden)= 0.72973E+01
rms(prec ) = 0.74376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
2.0788 1.3782 1.3782 1.3248 1.0377 1.0377 0.7282 0.7282 0.7805 0.5923
0.5923 0.5711 0.5711 0.4654 0.4654 0.4886 0.4886 0.1338 0.4175 0.4175
0.1147 0.1147 0.3150 0.3150 0.3626 0.3013 0.3013 0.2884 0.2884 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13129.23267694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.28029104
PAW double counting = 4075815.47428672 -4075261.06097923
entropy T*S EENTRO = 0.01538545
eigenvalues EBANDS = -659.53290389
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2001.16644902 eV
energy without entropy = 2001.15106357 energy(sigma->0) = 2001.16132054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6676868E+00 (-0.3484856E-01)
number of electron 136.0000004 magnetization -0.7645583
augmentation part -7.2346725 magnetization 0.2538595
Broyden mixing:
rms(total) = 0.70834E+01 rms(broyden)= 0.70833E+01
rms(prec ) = 0.72232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
2.0804 1.3777 1.3777 1.3249 1.0374 1.0374 0.7317 0.7317 0.7806 0.5920
0.5920 0.5702 0.5702 0.4532 0.4532 0.4894 0.4894 0.1338 0.4119 0.4119
0.1147 0.1147 0.3654 0.3128 0.3128 0.2903 0.2903 0.2638 0.2638 0.0136
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13126.99769439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.32084896
PAW double counting = 4079566.15506196 -4079011.69412244
entropy T*S EENTRO = -0.00219325
eigenvalues EBANDS = -661.42506865
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2000.49876222 eV
energy without entropy = 2000.50095548 energy(sigma->0) = 2000.49949331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5777133E+00 (-0.8492972E-02)
number of electron 136.0000004 magnetization -0.8399896
augmentation part -7.2285436 magnetization 0.2980720
Broyden mixing:
rms(total) = 0.68620E+01 rms(broyden)= 0.68620E+01
rms(prec ) = 0.70004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
1.9985 1.3721 1.3721 1.3790 1.0160 1.0160 0.7854 0.7854 0.7544 0.7544
0.7557 0.5548 0.5548 0.5608 0.5608 0.5481 0.5481 0.4768 0.4768 0.4500
0.4500 0.1338 0.3665 0.3665 0.3173 0.3173 0.3201 0.2940 0.2835 0.1147
0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13125.52347123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.32256052
PAW double counting = 4089279.94287944 -4088725.50268224
entropy T*S EENTRO = -0.00329410
eigenvalues EBANDS = -662.29802382
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2001.07647549 eV
energy without entropy = 2001.07976959 energy(sigma->0) = 2001.07757352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1841785E+01 (-0.6733567E-01)
number of electron 136.0000006 magnetization -0.8957104
augmentation part -7.2095623 magnetization 0.6079591
Broyden mixing:
rms(total) = 0.63872E+01 rms(broyden)= 0.63872E+01
rms(prec ) = 0.65112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
2.0172 1.3719 1.3719 1.3415 1.0280 1.0280 1.0068 1.0068 0.8099 0.8099
0.7522 0.5852 0.5852 0.5789 0.5789 0.5853 0.5853 0.4624 0.4624 0.4644
0.4644 0.1338 0.4157 0.3658 0.3658 0.3173 0.3173 0.3038 0.2982 0.2826
0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13118.94413962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.80016361
PAW double counting = 4117035.48071480 -4116481.08010203
entropy T*S EENTRO = -0.00300157
eigenvalues EBANDS = -666.51867584
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2002.91826008 eV
energy without entropy = 2002.92126165 energy(sigma->0) = 2002.91926060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4370506E+00 (-0.6569740E-01)
number of electron 136.0000008 magnetization -0.9179036
augmentation part -7.1909791 magnetization 1.0044954
Broyden mixing:
rms(total) = 0.64382E+01 rms(broyden)= 0.64382E+01
rms(prec ) = 0.65486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
1.9646 1.3727 1.3727 1.3826 1.0034 1.0034 0.9600 0.9600 0.8138 0.8138
0.7373 0.5812 0.5812 0.6031 0.6031 0.5708 0.5708 0.4223 0.4710 0.4710
0.4765 0.4765 0.1338 0.4351 0.3717 0.3717 0.3173 0.3173 0.3088 0.2965
0.2828 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13111.11260614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50430525
PAW double counting = 4125932.78167890 -4125378.25676862
entropy T*S EENTRO = 0.00474580
eigenvalues EBANDS = -673.34106200
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2003.35531064 eV
energy without entropy = 2003.35056484 energy(sigma->0) = 2003.35372870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7936678E-01 (-0.6775946E-02)
number of electron 136.0000008 magnetization -0.9114785
augmentation part -7.1925249 magnetization 1.0345831
Broyden mixing:
rms(total) = 0.65216E+01 rms(broyden)= 0.65216E+01
rms(prec ) = 0.66299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
1.9618 1.3719 1.3719 1.3909 1.0000 1.0000 0.9347 0.9347 0.8049 0.8049
0.7419 0.4936 0.4936 0.5756 0.5756 0.5988 0.5988 0.5660 0.5660 0.4758
0.4758 0.4814 0.4814 0.1338 0.4465 0.3748 0.3748 0.3173 0.3173 0.3107
0.2828 0.2961 0.1147 0.1147 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13110.10866257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.63666441
PAW double counting = 4135380.58405163 -4134826.03072740
entropy T*S EENTRO = 0.00616144
eigenvalues EBANDS = -674.32184278
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2003.27594386 eV
energy without entropy = 2003.26978242 energy(sigma->0) = 2003.27389004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2449565E-01 (-0.4395864E-03)
number of electron 136.0000008 magnetization -1.0806014
augmentation part -7.1919049 magnetization 0.8483024
Broyden mixing:
rms(total) = 0.65578E+01 rms(broyden)= 0.65578E+01
rms(prec ) = 0.66662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
1.9984 1.3646 1.3646 1.1953 1.1953 1.3465 1.0228 1.0228 0.8044 0.8044
0.8578 0.8578 0.7639 0.5791 0.5791 0.6398 0.6398 0.5728 0.5728 0.1338
0.4738 0.4738 0.4820 0.4820 0.1147 0.1147 0.4206 0.3844 0.3844 0.3172
0.3172 0.3537 0.3150 0.2829 0.2954 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13110.15881105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.63576603
PAW double counting = 4131931.68413217 -4131377.12999664
entropy T*S EENTRO = 0.00662368
eigenvalues EBANDS = -674.29836188
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2003.25144821 eV
energy without entropy = 2003.24482453 energy(sigma->0) = 2003.24924032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2170803E+01 (-0.4314293E+00)
number of electron 136.0000008 magnetization -1.1494765
augmentation part -7.2128449 magnetization 1.4637191
Broyden mixing:
rms(total) = 0.59134E+01 rms(broyden)= 0.59134E+01
rms(prec ) = 0.59573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.8186 1.3660 1.3660 1.4518 1.2367 1.2367 1.1595 1.1595 0.8005 0.8005
0.9151 0.9151 0.5825 0.5825 0.7254 0.6432 0.6432 0.5779 0.5779 0.1338
0.4645 0.4645 0.4940 0.4940 0.1147 0.1147 0.4275 0.3755 0.3755 0.3652
0.3652 0.3173 0.3173 0.3100 0.2963 0.2828 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13105.55588038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.80515430
PAW double counting = 4243363.86113858 -4242809.43772433
entropy T*S EENTRO = 0.03061147
eigenvalues EBANDS = -677.45436822
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2005.42225077 eV
energy without entropy = 2005.39163930 energy(sigma->0) = 2005.41204695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2687405E+01 (-0.2235017E+00)
number of electron 136.0000005 magnetization -1.3588616
augmentation part -7.2580377 magnetization 1.7360524
Broyden mixing:
rms(total) = 0.55150E+01 rms(broyden)= 0.55150E+01
rms(prec ) = 0.55695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
1.7774 1.3660 1.3660 1.4833 1.3537 1.3537 1.2022 1.2022 0.9597 0.9597
0.7996 0.7996 0.7372 0.5897 0.5897 0.6529 0.6529 0.5697 0.5697 0.1338
0.4877 0.4877 0.4682 0.4682 0.1147 0.1147 0.3748 0.3748 0.4056 0.4056
0.3910 0.3910 0.3173 0.3173 0.3147 0.2956 0.2828 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13099.95867074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.21135966
PAW double counting = 4263551.36744687 -4262996.69953592
entropy T*S EENTRO = 0.00672277
eigenvalues EBANDS = -682.55338523
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2002.73484604 eV
energy without entropy = 2002.72812327 energy(sigma->0) = 2002.73260512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7512063E+00 (-0.1694706E+00)
number of electron 136.0000003 magnetization -1.6428548
augmentation part -7.3118668 magnetization 1.4188469
Broyden mixing:
rms(total) = 0.51039E+01 rms(broyden)= 0.51039E+01
rms(prec ) = 0.51522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
1.8815 1.5808 1.5808 1.3685 1.3685 1.4064 1.0707 1.0707 0.7992 0.7992
0.9462 0.9462 0.7792 0.6843 0.6843 0.6048 0.6048 0.5399 0.5399 0.1338
0.5436 0.5436 0.4586 0.4586 0.4896 0.4896 0.1147 0.1147 0.4325 0.4325
0.3173 0.3173 0.3672 0.3672 0.3730 0.2829 0.2959 0.3116 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13089.09997938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.29614673
PAW double counting = 4315712.69944105 -4315157.80681784
entropy T*S EENTRO = -0.00769020
eigenvalues EBANDS = -691.78638250
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2003.48605236 eV
energy without entropy = 2003.49374256 energy(sigma->0) = 2003.48861576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1801
total energy-change (2. order) : 0.1739220E+01 (-0.1000446E+01)
number of electron 136.0000008 magnetization -1.6616668
augmentation part -7.2778497 magnetization -0.0219570
Broyden mixing:
rms(total) = 0.51418E+01 rms(broyden)= 0.51417E+01
rms(prec ) = 0.51767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.8553 1.6845 1.6845 1.3684 1.3684 1.4240 1.0558 1.0558 0.7994 0.7994
0.9240 0.9240 0.7871 0.6236 0.6236 0.6580 0.6580 0.5352 0.5352 0.5407
0.5407 0.1338 0.4738 0.4738 0.4846 0.4846 0.4377 0.4377 0.1147 0.1147
0.3810 0.3810 0.3173 0.3173 0.3134 0.2957 0.2828 0.2944 0.2944 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13073.06621339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.90883266
PAW double counting = 4418300.99686841 -4417746.11071179
entropy T*S EENTRO = 0.03417324
eigenvalues EBANDS = -707.50363961
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2005.22527215 eV
energy without entropy = 2005.19109892 energy(sigma->0) = 2005.21388108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1746408E+01 (-0.6390058E-01)
number of electron 136.0000007 magnetization -1.6901120
augmentation part -7.2915651 magnetization -0.0664562
Broyden mixing:
rms(total) = 0.49788E+01 rms(broyden)= 0.49788E+01
rms(prec ) = 0.50137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
1.9094 1.6947 1.6947 1.3686 1.3686 1.3789 1.0523 1.0523 0.7994 0.7994
0.9292 0.9292 0.7860 0.6849 0.6849 0.6094 0.6094 0.5533 0.5533 0.5604
0.5604 0.2202 0.1338 0.4604 0.4604 0.4837 0.4837 0.1147 0.1147 0.4341
0.4341 0.3838 0.3838 0.2828 0.3129 0.2958 0.3172 0.3172 0.3333 0.3333
0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 11972.68716267
-Hartree energ DENC = -13069.08344987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.52974167
PAW double counting = 4438885.22227324 -4438330.25001193
entropy T*S EENTRO = 0.02538139
eigenvalues EBANDS = -711.68921480
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2003.47886433 eV
energy without entropy = 2003.45348294 energy(sigma->0) = 2003.47040387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------