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 07:49:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.923 0.528 0.106- 19 2.31 14 2.39 3 2.43
2 0.857 0.235 0.430- 4 2.34 13 2.38 20 2.42
3 0.134 0.450 0.197- 8 2.31 17 2.34 7 2.38 1 2.43
4 0.099 0.287 0.337- 18 2.30 2 2.34 7 2.35 8 2.54
5 0.822 0.333 0.027- 14 2.34 23 2.35 7 2.35 10 2.37
6 0.959 0.423 0.519- 8 2.34 13 2.37 24 2.39 11 2.40 9 2.63
7 0.085 0.335 0.139- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.34 22 2.37 4 2.54
9 0.834 0.547 0.521- 11 2.36 27 2.37 6 2.63
10 0.775 0.245 0.882- 28 2.37 5 2.37 12 2.40 31 2.46
11 0.060 0.511 0.654- 16 2.35 9 2.36 25 2.40 6 2.40
12 0.022 0.207 0.764- 26 2.35 10 2.40 15 2.51
13 0.903 0.312 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.144 0.324 0.737- 29 2.33 16 2.38 13 2.40 12 2.51 26 2.51
16 0.100 0.435 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.415 0.470 0.121- 19 2.28 30 2.33 3 2.34 23 2.62
18 0.373 0.283 0.423- 4 2.30 29 2.33 20 2.34
19 0.688 0.478 0.204- 17 2.28 1 2.31 24 2.34
20 0.647 0.314 0.344- 18 2.34 23 2.35 24 2.41 2 2.42
21 0.332 0.322 0.014- 7 2.34 26 2.36 30 2.37 23 2.39
22 0.435 0.436 0.520- 24 2.36 8 2.37 29 2.42 25 2.47 27 2.48
23 0.570 0.352 0.146- 20 2.35 5 2.35 21 2.39 17 2.62
24 0.694 0.430 0.402- 19 2.34 22 2.36 6 2.39 20 2.41
25 0.309 0.551 0.540- 35 1.76 11 2.40 22 2.47 27 2.57
26 0.280 0.235 0.870- 12 2.35 21 2.36 28 2.40 15 2.51
27 0.595 0.519 0.650- 35 1.66 9 2.37 32 2.38 22 2.48 25 2.57
28 0.539 0.210 0.754- 10 2.37 26 2.40 31 2.54
29 0.401 0.327 0.621- 18 2.33 15 2.33 31 2.37 22 2.42
30 0.369 0.430 0.921- 32 2.32 17 2.33 16 2.34 21 2.37
31 0.670 0.328 0.729- 13 2.32 29 2.37 32 2.39 10 2.46 28 2.54
32 0.629 0.439 0.813- 30 2.32 14 2.36 27 2.38 31 2.39
33 0.648 0.687 0.628- 34 0.72
34 0.635 0.694 0.563- 33 0.72
35 0.447 0.581 0.657- 27 1.66 25 1.76
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)
0.923019100 0.528021330 0.106154180
0.857457960 0.234834690 0.429559590
0.133835770 0.450262880 0.197201080
0.099468140 0.286834950 0.337061770
0.821645090 0.333086950 0.026920460
0.958500310 0.422587360 0.518814500
0.085155010 0.334940480 0.138683550
0.199453470 0.406435300 0.389685960
0.833786850 0.546975580 0.521234430
0.774705280 0.244699640 0.881668830
0.060187850 0.511015040 0.653605460
0.021679980 0.206992070 0.763993320
0.903334200 0.311892800 0.595810850
0.864185510 0.443609320 0.952834880
0.143593560 0.324496630 0.736565380
0.100354710 0.435383670 0.818822450
0.414776650 0.470263100 0.120630770
0.373299050 0.282954160 0.423183630
0.687828440 0.477678540 0.204021640
0.646787230 0.313560150 0.344130350
0.332393180 0.321992640 0.014432030
0.435018190 0.436132260 0.520327770
0.569943400 0.352111350 0.146378420
0.694078160 0.430420590 0.402367620
0.308782520 0.550968370 0.540226340
0.279657700 0.234581780 0.869990830
0.594800490 0.519337530 0.650130200
0.539322620 0.209965860 0.754470030
0.400519180 0.326992520 0.621452560
0.368954260 0.430196790 0.921131440
0.669596120 0.328041870 0.729050680
0.628937080 0.439200420 0.812918870
0.648266760 0.687079740 0.628016660
0.635074810 0.693868430 0.563000590
0.447061640 0.581257360 0.657415090
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 37
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)
0.92301910 0.52802133 0.10615418
0.85745796 0.23483469 0.42955959
0.13383577 0.45026288 0.19720108
0.09946814 0.28683495 0.33706177
0.82164509 0.33308695 0.02692046
0.95850031 0.42258736 0.51881450
0.08515501 0.33494048 0.13868355
0.19945347 0.40643530 0.38968596
0.83378685 0.54697558 0.52123443
0.77470528 0.24469964 0.88166883
0.06018785 0.51101504 0.65360546
0.02167998 0.20699207 0.76399332
0.90333420 0.31189280 0.59581085
0.86418551 0.44360932 0.95283488
0.14359356 0.32449663 0.73656538
0.10035471 0.43538367 0.81882245
0.41477665 0.47026310 0.12063077
0.37329905 0.28295416 0.42318363
0.68782844 0.47767854 0.20402164
0.64678723 0.31356015 0.34413035
0.33239318 0.32199264 0.01443203
0.43501819 0.43613226 0.52032777
0.56994340 0.35211135 0.14637842
0.69407816 0.43042059 0.40236762
0.30878252 0.55096837 0.54022634
0.27965770 0.23458178 0.86999083
0.59480049 0.51933753 0.65013020
0.53932262 0.20996586 0.75447003
0.40051918 0.32699252 0.62145256
0.36895426 0.43019679 0.92113144
0.66959612 0.32804187 0.72905068
0.62893708 0.43920042 0.81291887
0.64826676 0.68707974 0.62801666
0.63507481 0.69386843 0.56300059
0.44706164 0.58125736 0.65741509
position of ions in cartesian coordinates (Angst):
7.07318767 10.38253621 1.15042045
6.57078609 4.61757799 4.65524896
1.02559689 8.85356404 2.13711938
0.76223430 5.64006431 3.65282604
6.29634849 6.54952201 0.29174402
7.34508373 8.30937752 5.62252763
0.65255136 6.58596815 1.50294969
1.52843189 7.99177795 4.22312807
6.38939201 10.75523553 5.64875304
5.93664403 4.81155349 9.55487434
0.46122551 10.04813983 7.08329231
0.16613585 4.07010577 8.27959425
6.92234031 6.13277932 6.45695709
6.62233998 8.72273442 10.32611933
1.10037181 6.38060969 7.98235053
0.76902818 8.56099264 8.87379178
3.17847495 9.24683036 1.30730702
2.86062795 5.56375594 4.58615103
5.27089812 9.39264090 2.21103556
4.95639522 6.16556459 3.72943008
2.54716218 6.33137348 0.15640366
3.33358789 8.57571224 5.63892733
4.36753327 6.92360069 1.58634100
5.31879035 8.46340310 4.36056251
2.36623133 10.83374616 5.85457331
2.14304492 4.61260500 9.42831682
4.55801563 10.21178579 7.04563001
4.13288317 4.12857970 8.17638788
3.06921853 6.42968662 6.73484297
2.82733339 8.45900250 9.98254091
5.13118203 6.45032009 7.90091177
4.81960774 8.63604178 8.80981315
4.96773301 13.51011764 6.80597983
4.86664178 13.64360433 6.10138377
3.42587805 11.42932160 7.12457826
--------------------------------------------------------------------------------------------------------
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 254506. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3174. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1367
Maximum index for augmentation-charges 1466 (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 : 1680
total energy-change (2. order) : 0.6001096E+03 (-0.3892023E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12334.86530312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.03378145
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00916702
eigenvalues EBANDS = -196.91882314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.10959827 eV
energy without entropy = 600.11876529 energy(sigma->0) = 600.11265394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6886212E+03 (-0.6541040E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12334.86530312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.03378145
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00396995
eigenvalues EBANDS = -885.54522813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51160965 eV
energy without entropy = -88.50763970 energy(sigma->0) = -88.51028633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7371444E+02 (-0.7195977E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12334.86530312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.03378145
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01776315
eigenvalues EBANDS = -959.24587987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.22605459 eV
energy without entropy = -162.20829144 energy(sigma->0) = -162.22013354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.3030256E+01 (-0.3009975E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12334.86530312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.03378145
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01932644
eigenvalues EBANDS = -962.27457293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.25631094 eV
energy without entropy = -165.23698450 energy(sigma->0) = -165.24986879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1520404E+00 (-0.1519462E+00)
number of electron 136.0000029 magnetization 30.3186241
augmentation part -6.9897150 magnetization 26.9397495
Broyden mixing:
rms(total) = 0.25305E+01 rms(broyden)= 0.25303E+01
rms(prec ) = 0.26647E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12334.86530312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.03378145
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01931868
eigenvalues EBANDS = -962.42662113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.40835138 eV
energy without entropy = -165.38903270 energy(sigma->0) = -165.40191182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) : 0.2728663E+02 (-0.8398907E+01)
number of electron 136.0000025 magnetization 24.7513935
augmentation part -7.0225737 magnetization 20.9331109
Broyden mixing:
rms(total) = 0.15747E+01 rms(broyden)= 0.15747E+01
rms(prec ) = 0.16603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12440.19189054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.03556352
PAW double counting = 6202.40610627 -5642.97081214
entropy T*S EENTRO = -0.00854225
eigenvalues EBANDS = -845.88741399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.12172366 eV
energy without entropy = -138.11318141 energy(sigma->0) = -138.11887625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.3246700E+02 (-0.2052595E+01)
number of electron 136.0000021 magnetization 23.7824222
augmentation part -7.0390510 magnetization 22.9260020
Broyden mixing:
rms(total) = 0.24393E+01 rms(broyden)= 0.24207E+01
rms(prec ) = 0.26071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.0796 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12534.73784446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.17196765
PAW double counting = 10020.40819595 -9462.14473383
entropy T*S EENTRO = -0.02189934
eigenvalues EBANDS = -787.48686294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.58871978 eV
energy without entropy = -170.56682043 energy(sigma->0) = -170.58142000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.3163991E+04 (-0.3038435E+04)
number of electron 136.0000015 magnetization 23.7765521
augmentation part -6.9356497 magnetization 18.8499171
Broyden mixing:
rms(total) = 0.93694E+01 rms(broyden)= 0.93154E+01
rms(prec ) = 0.96157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4499
1.0942 0.2304 0.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12530.21285480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.60864625
PAW double counting = 10432.12180910 -9873.92288805
entropy T*S EENTRO = -0.00825436
eigenvalues EBANDS = -3957.51539024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3334.57983210 eV
energy without entropy = -3334.57157774 energy(sigma->0) = -3334.57708065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.3199452E+04 (-0.5395857E+03)
number of electron 136.0000025 magnetization 20.6147869
augmentation part -7.0595870 magnetization 18.7170047
Broyden mixing:
rms(total) = 0.13970E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.11974E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5653
1.4548 0.5141 0.2857 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12529.88259603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.76054887
PAW double counting = 10458.22916779 -9899.83248082
entropy T*S EENTRO = -0.01356186
eigenvalues EBANDS = -760.43374911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.12737640 eV
energy without entropy = -135.11381454 energy(sigma->0) = -135.12285578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.7565866E+01 (-0.1676933E+01)
number of electron 136.0000028 magnetization 16.6016275
augmentation part -7.0333182 magnetization 14.1360927
Broyden mixing:
rms(total) = 0.83602E+00 rms(broyden)= 0.82125E+00
rms(prec ) = 0.85702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
2.0009 0.9942 0.5306 0.2543 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12549.94667904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.02289515
PAW double counting = 12046.21065316 -11487.93164017
entropy T*S EENTRO = -0.02438892
eigenvalues EBANDS = -746.54468497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.69324261 eV
energy without entropy = -142.66885369 energy(sigma->0) = -142.68511297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.5215263E+01 (-0.5985931E+00)
number of electron 136.0000029 magnetization 13.3692994
augmentation part -6.9377787 magnetization 11.4753668
Broyden mixing:
rms(total) = 0.62147E+00 rms(broyden)= 0.62045E+00
rms(prec ) = 0.64693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.2268 0.8676 0.8676 0.5915 0.2531 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12573.04531383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.49527317
PAW double counting = 13011.48487570 -12453.77542423
entropy T*S EENTRO = -0.02512806
eigenvalues EBANDS = -725.61863469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.90850577 eV
energy without entropy = -147.88337771 energy(sigma->0) = -147.90012975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1236685E+01 (-0.1349922E+01)
number of electron 136.0000028 magnetization 10.6467184
augmentation part -6.9251635 magnetization 9.3868065
Broyden mixing:
rms(total) = 0.48553E+00 rms(broyden)= 0.48544E+00
rms(prec ) = 0.49957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
2.6042 1.0397 1.0397 0.6769 0.5158 0.2544 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12593.39607015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.35073230
PAW double counting = 13522.90487449 -12965.15154158
entropy T*S EENTRO = -0.01358597
eigenvalues EBANDS = -702.23115734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.67182036 eV
energy without entropy = -146.65823439 energy(sigma->0) = -146.66729171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.7773503E+01 (-0.4632714E+00)
number of electron 136.0000026 magnetization 7.2375790
augmentation part -6.9439171 magnetization 6.4619464
Broyden mixing:
rms(total) = 0.38869E+00 rms(broyden)= 0.38865E+00
rms(prec ) = 0.40034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
3.0218 1.6745 0.8665 0.8665 0.5528 0.5528 0.2544 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12599.89015712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.67899480
PAW double counting = 13632.41795988 -13075.02451060
entropy T*S EENTRO = -0.00093059
eigenvalues EBANDS = -700.83508308
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.44532381 eV
energy without entropy = -154.44439322 energy(sigma->0) = -154.44501362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.9476461E+01 (-0.6450402E+00)
number of electron 136.0000027 magnetization 5.1300527
augmentation part -6.9262158 magnetization 4.9432601
Broyden mixing:
rms(total) = 0.37405E+00 rms(broyden)= 0.37400E+00
rms(prec ) = 0.39471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
3.1834 1.7700 0.8725 0.8725 0.8149 0.5665 0.5665 0.2544 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12597.12220426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.54060962
PAW double counting = 13358.29559289 -12800.60218476
entropy T*S EENTRO = 0.00404274
eigenvalues EBANDS = -709.52281394
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.92178445 eV
energy without entropy = -163.92582719 energy(sigma->0) = -163.92313203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.3146946E+01 (-0.2455647E+00)
number of electron 136.0000027 magnetization 1.5175730
augmentation part -6.9005479 magnetization 1.5594188
Broyden mixing:
rms(total) = 0.28840E+00 rms(broyden)= 0.28839E+00
rms(prec ) = 0.30804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
4.9279 2.3607 1.1226 1.1226 0.7879 0.7879 0.2544 0.5533 0.5533 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12594.53953638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.01884901
PAW double counting = 13272.20383352 -12714.11331811
entropy T*S EENTRO = 0.02214570
eigenvalues EBANDS = -713.18939867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.06873046 eV
energy without entropy = -167.09087616 energy(sigma->0) = -167.07611236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.3921199E+01 (-0.4904223E+00)
number of electron 136.0000027 magnetization 1.0124101
augmentation part -6.8890233 magnetization 1.0083220
Broyden mixing:
rms(total) = 0.17911E+00 rms(broyden)= 0.17908E+00
rms(prec ) = 0.19422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
5.8798 2.3744 1.2046 1.2046 0.8092 0.8092 0.2544 0.5720 0.5720 0.5835
0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12582.42003948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.39989760
PAW double counting = 12960.99789126 -12402.71432287
entropy T*S EENTRO = 0.02899506
eigenvalues EBANDS = -726.04894849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98992962 eV
energy without entropy = -171.01892468 energy(sigma->0) = -170.99959464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1772273E+01 (-0.9556493E-01)
number of electron 136.0000027 magnetization 0.8765367
augmentation part -6.8902561 magnetization 0.8611066
Broyden mixing:
rms(total) = 0.19097E+00 rms(broyden)= 0.19096E+00
rms(prec ) = 0.20797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
6.1223 2.4456 1.3379 0.8991 0.8991 0.9920 0.0068 0.2544 0.7415 0.7415
0.5256 0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12577.94802017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.15672849
PAW double counting = 12931.77248189 -12373.48103154
entropy T*S EENTRO = 0.02730775
eigenvalues EBANDS = -731.54260480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.76220287 eV
energy without entropy = -172.78951062 energy(sigma->0) = -172.77130545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.4209755E+00 (-0.2049056E-01)
number of electron 136.0000027 magnetization 0.5772305
augmentation part -6.8981032 magnetization 0.5583162
Broyden mixing:
rms(total) = 0.17970E+00 rms(broyden)= 0.17970E+00
rms(prec ) = 0.19524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
6.5316 2.6549 1.2789 0.8645 0.8645 1.0087 1.0087 0.9721 0.0068 0.2544
0.6243 0.5407 0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12571.68845512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.66177968
PAW double counting = 12869.19915151 -12310.89926275
entropy T*S EENTRO = 0.02688658
eigenvalues EBANDS = -737.72611141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.18317838 eV
energy without entropy = -173.21006496 energy(sigma->0) = -173.19214057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9055377E-01 (-0.1022542E-01)
number of electron 136.0000027 magnetization 0.3341874
augmentation part -6.9048262 magnetization 0.3205909
Broyden mixing:
rms(total) = 0.16717E+00 rms(broyden)= 0.16717E+00
rms(prec ) = 0.17918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
6.7079 2.7646 1.6934 1.6934 0.9201 0.9201 0.0068 0.2544 0.8706 0.7952
0.7952 0.6080 0.5403 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12563.91459203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.07055018
PAW double counting = 12800.91343750 -12242.61885267
entropy T*S EENTRO = 0.02655532
eigenvalues EBANDS = -745.17612259
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27373215 eV
energy without entropy = -173.30028747 energy(sigma->0) = -173.28258393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.2812908E+00 (-0.2251383E-01)
number of electron 136.0000027 magnetization 0.2747707
augmentation part -6.9103149 magnetization 0.2651244
Broyden mixing:
rms(total) = 0.14635E+00 rms(broyden)= 0.14634E+00
rms(prec ) = 0.15486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
6.6659 2.9445 1.7433 1.7433 0.9890 0.9890 0.0068 0.8075 0.8075 0.2544
0.7832 0.6431 0.5824 0.5824 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12555.83177183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.37637448
PAW double counting = 12758.12684860 -12199.77254588
entropy T*S EENTRO = 0.02653233
eigenvalues EBANDS = -752.73152258
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.99244135 eV
energy without entropy = -173.01897368 energy(sigma->0) = -173.00128546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1942125E+00 (-0.1813841E-02)
number of electron 136.0000027 magnetization 0.1586194
augmentation part -6.9111439 magnetization 0.1503611
Broyden mixing:
rms(total) = 0.14387E+00 rms(broyden)= 0.14387E+00
rms(prec ) = 0.15195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
6.8044 3.1487 1.8063 1.4966 1.4966 0.9249 0.9249 0.9556 0.9556 0.0068
0.2544 0.6730 0.6730 0.5596 0.5596 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12551.57832081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53890200
PAW double counting = 12743.09935944 -12184.79009163
entropy T*S EENTRO = 0.02655272
eigenvalues EBANDS = -756.97164404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.18665381 eV
energy without entropy = -173.21320653 energy(sigma->0) = -173.19550472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1773
total energy-change (2. order) : 0.5915794E+01 (-0.3665977E+03)
number of electron 136.0000023 magnetization 0.1669594
augmentation part -6.9649941 magnetization 0.8818838
Broyden mixing:
rms(total) = 0.68697E+00 rms(broyden)= 0.68672E+00
rms(prec ) = 0.78023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
6.8063 3.1453 1.7948 1.5055 1.5055 0.9255 0.9255 0.9532 0.9532 0.0068
0.2544 0.6727 0.6727 0.5597 0.5597 0.5333 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12548.88241516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63469398
PAW double counting = 12750.35235127 -12192.23680092
entropy T*S EENTRO = -0.03557957
eigenvalues EBANDS = -753.40011356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.27085941 eV
energy without entropy = -167.23527985 energy(sigma->0) = -167.25899956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) :-0.2285922E+01 (-0.5333354E+00)
number of electron 136.0000026 magnetization 0.1633469
augmentation part -6.9200036 magnetization 0.1478163
Broyden mixing:
rms(total) = 0.32398E+00 rms(broyden)= 0.32384E+00
rms(prec ) = 0.33367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
6.8494 3.0606 1.9899 1.5475 1.5475 0.9550 0.9550 0.8489 0.8489 0.2544
0.6283 0.6283 0.5724 0.5724 0.4953 0.0068 0.0798 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12548.88093313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62950133
PAW double counting = 12748.50731788 -12190.08521594
entropy T*S EENTRO = 0.02648942
eigenvalues EBANDS = -756.06133114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.55678175 eV
energy without entropy = -169.58327117 energy(sigma->0) = -169.56561155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.3456168E+01 (-0.5948189E+00)
number of electron 136.0000027 magnetization 0.1570999
augmentation part -6.9143159 magnetization 0.1433920
Broyden mixing:
rms(total) = 0.33436E+00 rms(broyden)= 0.33422E+00
rms(prec ) = 0.33657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
6.8494 3.0552 2.0047 1.5423 1.5423 0.9560 0.9560 0.8497 0.8497 0.2544
0.6277 0.6277 0.5748 0.5748 0.4977 0.0068 0.0780 0.0016 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12549.05144412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62430801
PAW double counting = 12759.40905555 -12200.49840903
entropy T*S EENTRO = 0.02651291
eigenvalues EBANDS = -759.84074983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.01295004 eV
energy without entropy = -173.03946295 energy(sigma->0) = -173.02178767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1117419E+03 (-0.1067167E+03)
number of electron 136.0000006 magnetization 0.1568470
augmentation part -6.9400903 magnetization 0.3054534
Broyden mixing:
rms(total) = 0.57860E+01 rms(broyden)= 0.56292E+01
rms(prec ) = 0.59091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
6.8494 3.0565 1.9998 1.5441 1.5441 0.9556 0.9556 0.8497 0.8497 0.2544
0.6275 0.6275 0.5749 0.5749 0.4976 0.0068 0.0779 0.0002 0.0031 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12549.03962364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62166824
PAW double counting = 12768.66347111 -12209.25630737
entropy T*S EENTRO = 0.00839778
eigenvalues EBANDS = -872.07547449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.75481235 eV
energy without entropy = -284.76321013 energy(sigma->0) = -284.75761161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.1197393E+03 (-0.3736760E+03)
number of electron 136.0000027 magnetization 0.4385912
augmentation part -6.8881568 magnetization -0.4222307
Broyden mixing:
rms(total) = 0.10890E+01 rms(broyden)= 0.20608E+00
rms(prec ) = 0.21677E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
6.8414 2.9899 2.1723 1.4772 1.4772 0.9523 0.9523 0.8547 0.8547 0.2544
0.6555 0.5951 0.5951 0.5667 0.5044 0.0068 0.0612 0.0182 0.0182 0.0034
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12549.46235216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.11694602
PAW double counting = 12755.25977880 -12196.91634128
entropy T*S EENTRO = -0.02790359
eigenvalues EBANDS = -754.31817328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.01554503 eV
energy without entropy = -164.98764144 energy(sigma->0) = -165.00624383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7931476E+01 (-0.2270799E+01)
number of electron 136.0000027 magnetization 0.2613717
augmentation part -6.9075770 magnetization 0.2395872
Broyden mixing:
rms(total) = 0.27258E+00 rms(broyden)= 0.16867E+00
rms(prec ) = 0.17615E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
6.8252 2.9115 2.4317 1.4193 1.4193 0.9422 0.9422 0.8538 0.8538 0.2544
0.5838 0.5838 0.6139 0.6139 0.4929 0.2044 0.2044 0.0068 0.0336 0.0235
0.0034 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12548.81026545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39087383
PAW double counting = 12877.97364619 -12319.66594514
entropy T*S EENTRO = 0.02611345
eigenvalues EBANDS = -759.64608848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.94702077 eV
energy without entropy = -172.97313422 energy(sigma->0) = -172.95572525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.9581474E+00 (-0.1845275E+00)
number of electron 136.0000027 magnetization 0.2056674
augmentation part -6.9102473 magnetization 0.1932890
Broyden mixing:
rms(total) = 0.18444E+00 rms(broyden)= 0.17921E+00
rms(prec ) = 0.18799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
6.6847 3.1501 2.7332 1.3886 1.3886 0.7570 0.7570 0.9083 0.9083 0.8473
0.8473 0.6470 0.6470 0.2544 0.5325 0.5325 0.4749 0.2774 0.0068 0.0330
0.0241 0.0034 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12546.89067876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66691991
PAW double counting = 12896.13695413 -12337.89631894
entropy T*S EENTRO = 0.02614336
eigenvalues EBANDS = -762.18074059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.90516821 eV
energy without entropy = -173.93131157 energy(sigma->0) = -173.91388266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.1656395E+04 (-0.1510800E+04)
number of electron 136.0000005 magnetization 0.1939862
augmentation part -6.8587213 magnetization -1.1730577
Broyden mixing:
rms(total) = 0.71710E+01 rms(broyden)= 0.70501E+01
rms(prec ) = 0.73242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
6.6890 3.1415 2.7494 1.4066 1.4066 0.9045 0.9045 0.7509 0.7509 0.8474
0.8474 0.6507 0.6507 0.5324 0.5324 0.4697 0.2544 0.2779 0.0068 0.0330
0.0241 0.0034 0.0011 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12545.86925287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72988111
PAW double counting = 12853.67357129 -12295.50331780
entropy T*S EENTRO = -0.01379696
eigenvalues EBANDS = -2419.42363042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1830.29991537 eV
energy without entropy = -1830.28611841 energy(sigma->0) = -1830.29531638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.1662944E+04 (-0.4189158E+03)
number of electron 136.0000026 magnetization 0.3904038
augmentation part -6.8910000 magnetization 0.4006786
Broyden mixing:
rms(total) = 0.10864E+01 rms(broyden)= 0.28943E+00
rms(prec ) = 0.29334E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
6.6876 3.2218 2.6842 1.4275 1.4275 0.7462 0.7462 0.9068 0.9068 0.8424
0.8424 0.6438 0.6438 0.5355 0.5355 0.4924 0.2544 0.2772 0.0068 0.0330
0.0241 0.0159 0.0034 0.0012 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12545.95237090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.00137569
PAW double counting = 12864.04627733 -12305.36249144
entropy T*S EENTRO = 0.02546742
eigenvalues EBANDS = -760.67752828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.35562906 eV
energy without entropy = -167.38109648 energy(sigma->0) = -167.36411820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.5707685E+01 (-0.1295227E+01)
number of electron 136.0000027 magnetization 0.1502669
augmentation part -6.9111394 magnetization 0.1316834
Broyden mixing:
rms(total) = 0.26002E+00 rms(broyden)= 0.15466E+00
rms(prec ) = 0.16181E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
6.6887 3.1442 2.8109 1.4186 1.4186 0.8181 0.8181 0.8946 0.8946 0.8587
0.8587 0.6535 0.6535 0.5479 0.5479 0.5517 0.2544 0.2384 0.2363 0.2363
0.0068 0.0330 0.0241 0.0012 0.0034 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12548.63518639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.37815345
PAW double counting = 13032.97019252 -12474.72188357
entropy T*S EENTRO = 0.02621524
eigenvalues EBANDS = -759.89089135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.06331450 eV
energy without entropy = -173.08952975 energy(sigma->0) = -173.07205292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5007678E+00 (-0.1021080E+00)
number of electron 136.0000027 magnetization 0.0692218
augmentation part -6.9092422 magnetization 0.0633051
Broyden mixing:
rms(total) = 0.17361E+00 rms(broyden)= 0.16798E+00
rms(prec ) = 0.17648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
6.7715 3.0081 3.0081 1.5457 1.5457 1.1213 1.1213 0.9277 0.9277 0.7977
0.7977 0.6961 0.6961 0.6969 0.6058 0.5315 0.5315 0.2544 0.3135 0.3135
0.1969 0.0068 0.0330 0.0241 0.0012 0.0034 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12545.86767306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74505360
PAW double counting = 12980.09352876 -12421.74906205
entropy T*S EENTRO = 0.02634376
eigenvalues EBANDS = -762.88855857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56408226 eV
energy without entropy = -173.59042602 energy(sigma->0) = -173.57286352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.3173082E+00 (-0.7297068E-02)
number of electron 136.0000027 magnetization 0.0471241
augmentation part -6.9103737 magnetization 0.0447636
Broyden mixing:
rms(total) = 0.17500E+00 rms(broyden)= 0.17475E+00
rms(prec ) = 0.18333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
6.8484 3.1156 3.1156 1.6062 1.6062 1.2520 1.2520 1.0212 1.0212 0.8506
0.8506 0.7698 0.7130 0.7130 0.6158 0.5394 0.5394 0.5414 0.2544 0.3023
0.3023 0.2013 0.0068 0.0330 0.0241 0.0012 0.0024 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12545.89540472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74813743
PAW double counting = 12947.98446573 -12389.71205666
entropy T*S EENTRO = 0.02638365
eigenvalues EBANDS = -763.10303348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.88139041 eV
energy without entropy = -173.90777406 energy(sigma->0) = -173.89018496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) : 0.5498761E+01 (-0.7826975E+01)
number of electron 136.0000026 magnetization 0.0545283
augmentation part -6.9249357 magnetization 0.0400850
Broyden mixing:
rms(total) = 0.43458E+00 rms(broyden)= 0.43441E+00
rms(prec ) = 0.45010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
6.8628 3.2267 3.2267 1.5901 1.5901 1.2639 1.2639 1.0456 1.0456 0.8533
0.8533 0.8088 0.7137 0.7137 0.6397 0.5823 0.5321 0.5321 0.2544 0.3023
0.3023 0.2008 0.0844 0.0068 0.0330 0.0241 0.0034 0.0024 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12544.74910270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77576219
PAW double counting = 12913.18627784 -12354.99366116
entropy T*S EENTRO = 0.02650544
eigenvalues EBANDS = -758.64327878
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.38262906 eV
energy without entropy = -168.40913450 energy(sigma->0) = -168.39146421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.1054509E+02 (-0.7282733E+01)
number of electron 136.0000027 magnetization 0.0540581
augmentation part -6.9001194 magnetization 0.0644011
Broyden mixing:
rms(total) = 0.66082E+00 rms(broyden)= 0.65990E+00
rms(prec ) = 0.68239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
6.8888 3.2542 3.2542 1.7178 1.7178 1.2226 1.2226 1.0331 1.0331 0.8462
0.8462 0.7997 0.6793 0.6793 0.6737 0.5979 0.5315 0.5315 0.2544 0.3026
0.3026 0.2008 0.0702 0.0068 0.0373 0.0330 0.0241 0.0034 0.0012 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12544.62703973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77373357
PAW double counting = 12911.26004303 -12353.13685863
entropy T*S EENTRO = 0.02651011
eigenvalues EBANDS = -769.24303359
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.92771987 eV
energy without entropy = -178.95422999 energy(sigma->0) = -178.93655658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.1008842E+01 (-0.1150499E+01)
number of electron 136.0000027 magnetization 0.0552697
augmentation part -6.9058301 magnetization 0.0603447
Broyden mixing:
rms(total) = 0.44785E+00 rms(broyden)= 0.44783E+00
rms(prec ) = 0.46466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
6.8870 3.2498 3.2498 1.7117 1.7117 1.2242 1.2242 1.0334 1.0334 0.8470
0.8470 0.7989 0.6819 0.6819 0.6679 0.6005 0.5314 0.5314 0.2544 0.3026
0.3026 0.2009 0.0663 0.0068 0.0330 0.0305 0.0241 0.0034 0.0024 0.0012
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12544.61733493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77245258
PAW double counting = 12911.16027696 -12353.03395440
entropy T*S EENTRO = 0.02640107
eigenvalues EBANDS = -768.24820685
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.91887823 eV
energy without entropy = -177.94527930 energy(sigma->0) = -177.92767859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) : 0.3674942E+01 (-0.7301454E+00)
number of electron 136.0000027 magnetization 0.0661087
augmentation part -6.9126972 magnetization 0.0641929
Broyden mixing:
rms(total) = 0.19211E+00 rms(broyden)= 0.19153E+00
rms(prec ) = 0.20045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
6.8326 3.3034 3.3034 1.7124 1.7124 1.2407 1.2407 0.9751 0.9751 1.0007
0.8357 0.8357 0.6351 0.6351 0.6417 0.6417 0.5455 0.5455 0.5214 0.2544
0.3029 0.3029 0.2012 0.0802 0.0802 0.0068 0.0330 0.0241 0.0039 0.0034
0.0024 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12544.46131563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77826338
PAW double counting = 12911.64157725 -12353.50736833
entropy T*S EENTRO = 0.02637918
eigenvalues EBANDS = -764.73133736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.24393578 eV
energy without entropy = -174.27031496 energy(sigma->0) = -174.25272884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2849457E-01 (-0.1409749E-01)
number of electron 136.0000027 magnetization 0.0451223
augmentation part -6.9125616 magnetization 0.0424818
Broyden mixing:
rms(total) = 0.18281E+00 rms(broyden)= 0.18277E+00
rms(prec ) = 0.19063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
6.8156 4.0432 2.8295 1.6688 1.6688 1.3077 1.3077 1.2143 0.9260 0.9260
0.8104 0.8104 0.8346 0.7675 0.7675 0.6127 0.6127 0.5308 0.5308 0.2544
0.3851 0.3019 0.3019 0.2010 0.0773 0.0773 0.0068 0.0330 0.0241 0.0038
0.0034 0.0024 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12543.23949144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81478526
PAW double counting = 12874.40140491 -12316.26984754
entropy T*S EENTRO = 0.02636300
eigenvalues EBANDS = -765.94246652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.27243035 eV
energy without entropy = -174.29879335 energy(sigma->0) = -174.28121802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.4829790E+01 (-0.9422444E+00)
number of electron 136.0000027 magnetization 0.0460360
augmentation part -6.9035583 magnetization 0.0520348
Broyden mixing:
rms(total) = 0.49808E+00 rms(broyden)= 0.49786E+00
rms(prec ) = 0.51728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
6.8238 4.0285 2.8225 1.6549 1.6549 1.3104 1.3104 1.2220 0.9257 0.9257
0.8115 0.8115 0.8490 0.7625 0.7625 0.6084 0.6084 0.5311 0.5311 0.2544
0.4004 0.3020 0.3020 0.2010 0.0773 0.0773 0.0068 0.0393 0.0330 0.0241
0.0038 0.0034 0.0024 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12542.78055575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82131988
PAW double counting = 12867.16904871 -12308.85116500
entropy T*S EENTRO = 0.02639230
eigenvalues EBANDS = -771.41101277
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.10221991 eV
energy without entropy = -179.12861221 energy(sigma->0) = -179.11101734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1625667E+01 (-0.1112524E+00)
number of electron 136.0000028 magnetization 0.0468532
augmentation part -6.9011638 magnetization 0.0547993
Broyden mixing:
rms(total) = 0.59356E+00 rms(broyden)= 0.59346E+00
rms(prec ) = 0.61505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
6.8004 4.1010 2.7292 1.3171 1.3171 1.6086 1.6086 1.4043 0.9252 0.9252
0.8177 0.8177 0.7655 0.7655 0.7826 0.6619 0.5917 0.5321 0.5321 0.4225
0.2544 0.3021 0.3021 0.2010 0.0764 0.0773 0.0773 0.0330 0.0068 0.0390
0.0241 0.0038 0.0034 0.0024 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12542.78177763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81638539
PAW double counting = 12866.89320867 -12308.53850775
entropy T*S EENTRO = 0.02640481
eigenvalues EBANDS = -773.07722190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.72788669 eV
energy without entropy = -180.75429149 energy(sigma->0) = -180.73668829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) : 0.4995882E+01 (-0.1245744E+01)
number of electron 136.0000027 magnetization 0.0525522
augmentation part -6.9109844 magnetization 0.0504360
Broyden mixing:
rms(total) = 0.24184E+00 rms(broyden)= 0.24102E+00
rms(prec ) = 0.25546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
6.7931 4.1159 2.7479 1.3118 1.3118 1.6470 1.4988 1.4988 0.9301 0.9301
0.8195 0.8195 0.7637 0.7637 0.7791 0.6687 0.5855 0.5321 0.5321 0.4297
0.2544 0.3022 0.3022 0.2010 0.0589 0.0778 0.0778 0.0533 0.0533 0.0330
0.0068 0.0241 0.0038 0.0012 0.0034 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9054.47860480
-Hartree energ DENC = -12542.78896368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80740334
PAW double counting = 12866.71384900 -12308.11256552
entropy T*S EENTRO = 0.02636312
eigenvalues EBANDS = -768.32967644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.73200436 eV
energy without entropy = -175.75836748 energy(sigma->0) = -175.74079206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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