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 2024.08.31 07:12:03
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
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
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 0.929 0.528 0.107- 19 2.32 14 2.39 3 2.43
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.135 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.093 0.284 0.334- 18 2.29 2 2.34 7 2.35 8 2.61
5 0.818 0.332 0.027- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.62
7 0.082 0.333 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.406 0.390- 3 2.31 6 2.33 22 2.37 4 2.61 18 2.64
9 0.833 0.545 0.523- 11 2.36 27 2.36 6 2.62
10 0.772 0.243 0.882- 28 2.37 5 2.38 12 2.40 31 2.46
11 0.062 0.510 0.653- 16 2.35 9 2.36 6 2.42 25 2.43
12 0.015 0.205 0.761- 26 2.35 10 2.40 15 2.52
13 0.902 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.443 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.422 0.461 0.122- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.365 0.290 0.422- 4 2.29 29 2.33 20 2.35 8 2.64
19 0.690 0.482 0.208- 17 2.30 1 2.32 24 2.34
20 0.643 0.313 0.341- 23 2.34 18 2.35 24 2.40 2 2.42
21 0.327 0.317 0.011- 7 2.34 26 2.35 30 2.38 23 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 29 2.43 27 2.47 25 2.49
23 0.563 0.348 0.143- 20 2.34 5 2.34 21 2.38 17 2.49
24 0.693 0.429 0.401- 19 2.34 22 2.38 6 2.39 20 2.40
25 0.319 0.556 0.550- 35 1.72 11 2.43 22 2.49 27 2.55
26 0.274 0.231 0.865- 12 2.35 21 2.35 28 2.40 15 2.51
27 0.599 0.516 0.655- 35 1.69 32 2.35 9 2.36 22 2.47 25 2.55
28 0.538 0.209 0.753- 10 2.37 26 2.40 31 2.53
29 0.397 0.329 0.623- 18 2.33 15 2.33 31 2.37 22 2.43
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.669 0.326 0.727- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.53
32 0.630 0.436 0.814- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.654 0.704 0.623- 34 0.71
34 0.668 0.716 0.561- 33 0.71
35 0.453 0.581 0.669- 27 1.69 25 1.72
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)
0.929388020 0.527672830 0.106649920
0.850575930 0.233137170 0.428123370
0.135323480 0.447998690 0.196436000
0.092945430 0.283822630 0.334379070
0.818122730 0.332145270 0.026951560
0.957009730 0.421313640 0.518109760
0.082126450 0.333387390 0.137195910
0.199310200 0.405992890 0.390487080
0.832663780 0.545249770 0.523373510
0.772083010 0.243421690 0.881807990
0.062479020 0.510163990 0.653043920
0.015083920 0.205469000 0.760524530
0.902183890 0.310216480 0.593579570
0.863754500 0.442883340 0.955080840
0.139227740 0.323382690 0.736967060
0.098294730 0.434388790 0.819193050
0.421743740 0.461422720 0.122069300
0.364712940 0.289618770 0.421520760
0.690393260 0.482153800 0.207992460
0.642997260 0.313026440 0.341434650
0.326975030 0.317348300 0.011165150
0.433827590 0.438137860 0.521048490
0.563066600 0.348021320 0.142756550
0.692561160 0.428982630 0.401450640
0.318841810 0.555598790 0.549988230
0.274436160 0.231474380 0.865409300
0.598695660 0.516485350 0.655045880
0.538125750 0.208608700 0.752716170
0.396779850 0.328812580 0.622853590
0.367874540 0.426169530 0.920172830
0.668843150 0.325814220 0.727152980
0.630294060 0.436083230 0.814360240
0.654496260 0.703968120 0.622613450
0.667648140 0.715590230 0.561409020
0.452574740 0.580708880 0.668829360
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= 104
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 36
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)
0.92938802 0.52767283 0.10664992
0.85057593 0.23313717 0.42812337
0.13532348 0.44799869 0.19643600
0.09294543 0.28382263 0.33437907
0.81812273 0.33214527 0.02695156
0.95700973 0.42131364 0.51810976
0.08212645 0.33338739 0.13719591
0.19931020 0.40599289 0.39048708
0.83266378 0.54524977 0.52337351
0.77208301 0.24342169 0.88180799
0.06247902 0.51016399 0.65304392
0.01508392 0.20546900 0.76052453
0.90218389 0.31021648 0.59357957
0.86375450 0.44288334 0.95508084
0.13922774 0.32338269 0.73696706
0.09829473 0.43438879 0.81919305
0.42174374 0.46142272 0.12206930
0.36471294 0.28961877 0.42152076
0.69039326 0.48215380 0.20799246
0.64299726 0.31302644 0.34143465
0.32697503 0.31734830 0.01116515
0.43382759 0.43813786 0.52104849
0.56306660 0.34802132 0.14275655
0.69256116 0.42898263 0.40145064
0.31884181 0.55559879 0.54998823
0.27443616 0.23147438 0.86540930
0.59869566 0.51648535 0.65504588
0.53812575 0.20860870 0.75271617
0.39677985 0.32881258 0.62285359
0.36787454 0.42616953 0.92017283
0.66884315 0.32581422 0.72715298
0.63029406 0.43608323 0.81436024
0.65449626 0.70396812 0.62261345
0.66764814 0.71559023 0.56140902
0.45257474 0.58070888 0.66882936
position of ions in cartesian coordinates (Angst):
7.12199334 10.37568362 1.15579291
6.51804841 4.58419949 4.63968427
1.03699736 8.80904304 2.12882801
0.71225012 5.58083276 3.62375292
6.26935629 6.53100566 0.29208106
7.33366126 8.28433223 5.61489018
0.62934320 6.55542959 1.48682775
1.52733399 7.98307880 4.23181001
6.38078581 10.72130075 5.67193480
5.91654931 4.78642503 9.55638246
0.47878298 10.03140555 7.07720675
0.11558959 4.04015749 8.24200207
6.91352537 6.09981767 6.43277613
6.61903711 8.70845940 10.35045938
1.06691609 6.35870617 7.98670364
0.75324235 8.54143022 8.87780807
3.23186445 9.07300109 1.32289674
2.79483173 5.69480284 4.56813007
5.29055259 9.48063838 2.25406837
4.92735230 6.15507019 3.70021608
2.50564235 6.24005136 0.12099963
3.32446420 8.61514855 5.64673796
4.31483566 6.84317802 1.54708985
5.30716543 8.43512835 4.35062496
2.44331667 10.92479457 5.96036545
2.10303174 4.55150388 9.37866559
4.58786471 10.15570309 7.09890251
4.12371143 4.10189373 8.15738084
3.04056367 6.46547464 6.75002630
2.81905939 8.37981409 9.97215220
5.12541194 6.40651759 7.88034590
4.83000641 8.57474816 8.82543365
5.01547029 13.84219554 6.74742384
5.11625446 14.07072225 6.08413552
3.46812549 11.41853678 7.24827767
--------------------------------------------------------------------------------------------------------
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 655267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 1355
Maximum index for augmentation-charges 4138 (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 : 1664
total energy-change (2. order) : 0.6100619E+03 (-0.3899555E+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 = 8985.96217391
-Hartree energ DENC = -12265.73356957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07603455
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00142377
eigenvalues EBANDS = -187.55012718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.06193458 eV
energy without entropy = 610.06051081 energy(sigma->0) = 610.06145999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6964531E+03 (-0.6601534E+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 = 8985.96217391
-Hartree energ DENC = -12265.73356957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07603455
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02532967
eigenvalues EBANDS = -883.97651303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.39120471 eV
energy without entropy = -86.36587504 energy(sigma->0) = -86.38276148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7574450E+02 (-0.7396954E+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 = 8985.96217391
-Hartree energ DENC = -12265.73356957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07603455
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02594714
eigenvalues EBANDS = -959.72039619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.13570534 eV
energy without entropy = -162.10975820 energy(sigma->0) = -162.12705629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3081395E+01 (-0.3058549E+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 = 8985.96217391
-Hartree energ DENC = -12265.73356957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07603455
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02822482
eigenvalues EBANDS = -962.79951301
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.21709984 eV
energy without entropy = -165.18887502 energy(sigma->0) = -165.20769157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1446342E+00 (-0.1445473E+00)
number of electron 135.9999987 magnetization 30.2980748
augmentation part -6.9885273 magnetization 27.0669037
Broyden mixing:
rms(total) = 0.25352E+01 rms(broyden)= 0.25350E+01
rms(prec ) = 0.26739E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12265.73356957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07603455
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02832498
eigenvalues EBANDS = -962.94404704
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.36173403 eV
energy without entropy = -165.33340905 energy(sigma->0) = -165.35229237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2749514E+02 (-0.5771203E+01)
number of electron 135.9999988 magnetization 24.7222377
augmentation part -7.0290191 magnetization 21.2679987
Broyden mixing:
rms(total) = 0.15961E+01 rms(broyden)= 0.15961E+01
rms(prec ) = 0.16841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12374.52868772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.87466463
PAW double counting = 6203.67385127 -5644.24127726
entropy T*S EENTRO = -0.01354780
eigenvalues EBANDS = -842.93222589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.86659043 eV
energy without entropy = -137.85304263 energy(sigma->0) = -137.86207450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.8533417E+03 (-0.5844962E+03)
number of electron 136.0000007 magnetization 24.5082222
augmentation part -7.0441512 magnetization 24.1698786
Broyden mixing:
rms(total) = 0.68870E+01 rms(broyden)= 0.67691E+01
rms(prec ) = 0.72958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
1.0284 0.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12472.00408182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.36392411
PAW double counting = 10058.94570606 -9500.78681612
entropy T*S EENTRO = -0.01658480
eigenvalues EBANDS = -1603.03252100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -991.20826020 eV
energy without entropy = -991.19167540 energy(sigma->0) = -991.20273193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.8651854E+03 (-0.4608070E+03)
number of electron 135.9999987 magnetization 21.0957146
augmentation part -7.0507712 magnetization 18.1795443
Broyden mixing:
rms(total) = 0.15721E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.12303E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.4231 0.6998 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12467.32563455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.18009231
PAW double counting = 10156.24635821 -9597.68793669
entropy T*S EENTRO = -0.02025427
eigenvalues EBANDS = -750.10530319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.02290120 eV
energy without entropy = -126.00264693 energy(sigma->0) = -126.01614977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1423991E+02 (-0.2867241E+01)
number of electron 135.9999987 magnetization 16.7508326
augmentation part -7.0199461 magnetization 14.5732336
Broyden mixing:
rms(total) = 0.89602E+00 rms(broyden)= 0.87177E+00
rms(prec ) = 0.90458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
1.9983 0.7659 0.7659 0.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12487.51514206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.85037623
PAW double counting = 12010.69763963 -11451.69075901
entropy T*S EENTRO = -0.03069087
eigenvalues EBANDS = -738.92344094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.26280789 eV
energy without entropy = -140.23211702 energy(sigma->0) = -140.25257760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3315874E+01 (-0.6649805E+01)
number of electron 135.9999985 magnetization 15.7198180
augmentation part -6.9436669 magnetization 14.1718203
Broyden mixing:
rms(total) = 0.85164E+00 rms(broyden)= 0.85054E+00
rms(prec ) = 0.88209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
2.1193 0.0510 0.7631 0.7631 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12517.66487484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.94366000
PAW double counting = 13202.38348988 -12648.36119139
entropy T*S EENTRO = -0.01627330
eigenvalues EBANDS = -705.02613360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.57868166 eV
energy without entropy = -143.56240836 energy(sigma->0) = -143.57325723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1120536E+02 (-0.4313970E+03)
number of electron 135.9999988 magnetization 15.1986176
augmentation part -6.9923380 magnetization 12.5662642
Broyden mixing:
rms(total) = 0.98921E+00 rms(broyden)= 0.98897E+00
rms(prec ) = 0.10614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7141
2.1865 0.8245 0.5925 0.4629 0.0510 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12522.48233852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.68070650
PAW double counting = 13348.67107315 -12816.67055562
entropy T*S EENTRO = 0.01201836
eigenvalues EBANDS = -688.68349435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.78404188 eV
energy without entropy = -154.79606024 energy(sigma->0) = -154.78804800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.8513483E+01 (-0.8181563E+01)
number of electron 135.9999987 magnetization 12.5125251
augmentation part -6.9172368 magnetization 10.6388929
Broyden mixing:
rms(total) = 0.69689E+00 rms(broyden)= 0.69625E+00
rms(prec ) = 0.73890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
2.4533 0.9230 0.6766 0.6766 0.0510 0.2857 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12527.53485512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.47889441
PAW double counting = 13554.42874724 -12996.68988378
entropy T*S EENTRO = 0.00980985
eigenvalues EBANDS = -700.05544476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.27055937 eV
energy without entropy = -146.28036923 energy(sigma->0) = -146.27382933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7592042E+01 (-0.2383461E+01)
number of electron 135.9999987 magnetization 8.9538259
augmentation part -6.9036162 magnetization 7.8402265
Broyden mixing:
rms(total) = 0.57045E+00 rms(broyden)= 0.57043E+00
rms(prec ) = 0.60967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
2.6618 0.9296 0.9296 0.7285 0.4968 0.0510 0.2697 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12541.49587824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.61750583
PAW double counting = 13773.21128584 -13215.69332008
entropy T*S EENTRO = 0.00491729
eigenvalues EBANDS = -691.32206184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.86260124 eV
energy without entropy = -153.86751853 energy(sigma->0) = -153.86424034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4191127E+01 (-0.7814836E+02)
number of electron 135.9999989 magnetization 7.6157003
augmentation part -6.9630913 magnetization 5.6988279
Broyden mixing:
rms(total) = 0.61920E+00 rms(broyden)= 0.61887E+00
rms(prec ) = 0.67111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
2.7327 1.0573 1.0573 0.8446 0.0510 0.3882 0.3882 0.2741 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12551.43605912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.79279426
PAW double counting = 13719.19829446 -13161.14670430
entropy T*S EENTRO = -0.00600387
eigenvalues EBANDS = -674.53816850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.67147398 eV
energy without entropy = -149.66547011 energy(sigma->0) = -149.66947269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1344362E+02 (-0.1110471E+01)
number of electron 135.9999986 magnetization 4.3446374
augmentation part -6.9087335 magnetization 4.1763338
Broyden mixing:
rms(total) = 0.60046E+00 rms(broyden)= 0.59992E+00
rms(prec ) = 0.64436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
3.6457 1.9814 0.7856 0.7856 0.6800 0.0510 0.3512 0.3512 0.2665 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12554.27726727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.74009185
PAW double counting = 13671.81349183 -13114.03127532
entropy T*S EENTRO = 0.00316698
eigenvalues EBANDS = -682.93307750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.11509152 eV
energy without entropy = -163.11825850 energy(sigma->0) = -163.11614718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6635614E+01 (-0.1067922E+01)
number of electron 135.9999987 magnetization 2.0416534
augmentation part -6.8921366 magnetization 2.1341965
Broyden mixing:
rms(total) = 0.47781E+00 rms(broyden)= 0.47780E+00
rms(prec ) = 0.53144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
5.0719 2.3946 0.8910 0.8910 0.6940 0.6940 0.0510 0.3490 0.3490 0.2685
0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12556.98624237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.67938470
PAW double counting = 13360.43910943 -12802.24670586
entropy T*S EENTRO = 0.02560044
eigenvalues EBANDS = -684.35304383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.75070528 eV
energy without entropy = -169.77630572 energy(sigma->0) = -169.75923876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1051425E+02 (-0.5579364E+01)
number of electron 135.9999987 magnetization 2.0168455
augmentation part -6.8568841 magnetization 1.9463938
Broyden mixing:
rms(total) = 0.11340E+01 rms(broyden)= 0.11314E+01
rms(prec ) = 0.11561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
5.0980 2.3949 0.8881 0.8881 0.6903 0.6903 0.0510 0.3499 0.3499 0.2682
0.2682 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12548.28879028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.22530405
PAW double counting = 12878.67940838 -12323.31907414
entropy T*S EENTRO = 0.02724708
eigenvalues EBANDS = -698.18840211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.26495351 eV
energy without entropy = -180.29220059 energy(sigma->0) = -180.27403587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7258036E+01 (-0.5999550E+01)
number of electron 135.9999987 magnetization 1.7214669
augmentation part -6.8704650 magnetization 1.6847782
Broyden mixing:
rms(total) = 0.43705E+00 rms(broyden)= 0.43246E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
5.7607 2.4492 0.8592 0.8592 0.8661 0.8661 0.5341 0.0510 0.3649 0.3649
0.2676 0.2676 0.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12548.53676626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.18932519
PAW double counting = 12881.14143168 -12323.42048974
entropy T*S EENTRO = 0.02728926
eigenvalues EBANDS = -693.07901884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.00691748 eV
energy without entropy = -173.03420674 energy(sigma->0) = -173.01601390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3499919E+02 (-0.1300385E+02)
number of electron 135.9999983 magnetization 1.6989881
augmentation part -6.7767891 magnetization 2.3592479
Broyden mixing:
rms(total) = 0.23223E+01 rms(broyden)= 0.23181E+01
rms(prec ) = 0.24288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
5.7895 2.4531 0.8507 0.8507 0.8632 0.8632 0.5366 0.3639 0.3639 0.2676
0.2676 0.0510 0.0493 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12542.32946267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.04357116
PAW double counting = 12844.73100577 -12287.11764746
entropy T*S EENTRO = -0.01467618
eigenvalues EBANDS = -733.28171734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.00610744 eV
energy without entropy = -207.99143126 energy(sigma->0) = -208.00121538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3597485E+02 (-0.2827327E+02)
number of electron 135.9999987 magnetization 1.4461311
augmentation part -6.8743610 magnetization 1.4038716
Broyden mixing:
rms(total) = 0.35653E+00 rms(broyden)= 0.33394E+00
rms(prec ) = 0.38078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
6.1497 2.4971 0.9263 0.9263 0.8086 0.8086 0.5598 0.5598 0.3550 0.3550
0.2679 0.2679 0.0510 0.0469 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12542.19975952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.82769034
PAW double counting = 12839.89213451 -12282.34375947
entropy T*S EENTRO = 0.02737976
eigenvalues EBANDS = -697.62952457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.03125803 eV
energy without entropy = -172.05863779 energy(sigma->0) = -172.04038462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5396730E+00 (-0.7139819E+00)
number of electron 135.9999988 magnetization 1.2486337
augmentation part -6.8807731 magnetization 1.2143701
Broyden mixing:
rms(total) = 0.33715E+00 rms(broyden)= 0.33612E+00
rms(prec ) = 0.37886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
6.3316 2.5427 1.0263 1.0263 0.8642 0.8642 0.7113 0.5880 0.4193 0.3565
0.3565 0.2674 0.2674 0.0510 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12535.41884436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.47638306
PAW double counting = 12818.09908178 -12261.15445715
entropy T*S EENTRO = 0.02723431
eigenvalues EBANDS = -703.69752415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.57093104 eV
energy without entropy = -172.59816535 energy(sigma->0) = -172.58000914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1979063E+01 (-0.1918486E+00)
number of electron 135.9999987 magnetization 1.0078841
augmentation part -6.8808661 magnetization 0.9777204
Broyden mixing:
rms(total) = 0.36967E+00 rms(broyden)= 0.36964E+00
rms(prec ) = 0.40903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
6.6240 2.5462 1.7128 1.0247 1.0247 0.7094 0.7094 0.5388 0.0510 0.4477
0.4477 0.3654 0.3654 0.2673 0.2673 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12529.44360268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.79802588
PAW double counting = 12774.52033110 -12217.46425007
entropy T*S EENTRO = 0.02712667
eigenvalues EBANDS = -711.44153472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.54999398 eV
energy without entropy = -174.57712065 energy(sigma->0) = -174.55903620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2017743E+01 (-0.3850131E+00)
number of electron 135.9999986 magnetization 0.9590634
augmentation part -6.8819966 magnetization 0.9282520
Broyden mixing:
rms(total) = 0.46763E+00 rms(broyden)= 0.46747E+00
rms(prec ) = 0.50084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
6.6411 2.5130 1.8359 1.0288 1.0288 0.6981 0.6981 0.5478 0.0510 0.4130
0.4130 0.3652 0.3652 0.2674 0.2674 0.3933 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12520.97974305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.14673413
PAW double counting = 12765.56728794 -12208.36844779
entropy T*S EENTRO = 0.02694786
eigenvalues EBANDS = -721.71700958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.56773715 eV
energy without entropy = -176.59468500 energy(sigma->0) = -176.57671976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1603357E+01 (-0.2786346E+00)
number of electron 135.9999987 magnetization 0.7080551
augmentation part -6.8917231 magnetization 0.6813793
Broyden mixing:
rms(total) = 0.37312E+00 rms(broyden)= 0.37305E+00
rms(prec ) = 0.40798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
6.7631 2.5749 2.2624 0.9993 0.9993 0.6665 0.6665 0.7139 0.5803 0.5803
0.0510 0.4185 0.4185 0.3733 0.3733 0.2673 0.2673 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12519.73882118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.21542193
PAW double counting = 12768.92554578 -12211.79155338
entropy T*S EENTRO = 0.02693182
eigenvalues EBANDS = -721.22102249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.96437977 eV
energy without entropy = -174.99131159 energy(sigma->0) = -174.97335704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1072885E+01 (-0.2162218E+00)
number of electron 135.9999987 magnetization 0.6137030
augmentation part -6.8971639 magnetization 0.6012917
Broyden mixing:
rms(total) = 0.30661E+00 rms(broyden)= 0.30652E+00
rms(prec ) = 0.33747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
6.7890 2.5094 2.5094 1.0683 1.0683 0.8389 0.8389 0.6905 0.6648 0.4972
0.4972 0.0510 0.4017 0.4017 0.3709 0.3709 0.2673 0.2673 0.0157 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12513.22328144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42264798
PAW double counting = 12738.71626190 -12182.51841278
entropy T*S EENTRO = 0.02690945
eigenvalues EBANDS = -725.52028589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.89149513 eV
energy without entropy = -173.91840457 energy(sigma->0) = -173.90046494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5740152E+00 (-0.1588637E+00)
number of electron 135.9999986 magnetization 0.6002380
augmentation part -6.8986413 magnetization 0.5899875
Broyden mixing:
rms(total) = 0.33014E+00 rms(broyden)= 0.33010E+00
rms(prec ) = 0.35899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
6.7900 2.4807 2.4807 1.1456 1.1456 0.8473 0.8473 0.6795 0.6504 0.5255
0.5255 0.3648 0.3648 0.3838 0.3838 0.2673 0.2673 0.0510 0.3037 0.0157
0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12510.42379619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51873607
PAW double counting = 12734.93609686 -12179.02626014
entropy T*S EENTRO = 0.02681628
eigenvalues EBANDS = -727.36156232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.31747997 eV
energy without entropy = -173.34429625 energy(sigma->0) = -173.32641873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5279416E+00 (-0.1979728E+00)
number of electron 135.9999987 magnetization 0.4834504
augmentation part -6.8996287 magnetization 0.4786242
Broyden mixing:
rms(total) = 0.25460E+00 rms(broyden)= 0.25454E+00
rms(prec ) = 0.28456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
6.8353 2.8029 2.3694 1.1281 1.1281 0.9807 0.7913 0.7913 0.6917 0.6917
0.0510 0.5464 0.2673 0.2673 0.3631 0.3631 0.4275 0.4275 0.3689 0.3689
0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12509.54264840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56073370
PAW double counting = 12736.72373695 -12180.31356299
entropy T*S EENTRO = 0.02669549
eigenvalues EBANDS = -728.17298735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.78953839 eV
energy without entropy = -172.81623388 energy(sigma->0) = -172.79843689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5582875E+01 (-0.2303571E+03)
number of electron 135.9999987 magnetization 0.4783631
augmentation part -6.9076143 magnetization 0.4879693
Broyden mixing:
rms(total) = 0.65597E+00 rms(broyden)= 0.65583E+00
rms(prec ) = 0.67267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
6.8349 2.7911 2.3888 1.1333 1.1333 0.9847 0.7959 0.7959 0.6830 0.6830
0.5437 0.4360 0.4360 0.3622 0.3622 0.3667 0.3667 0.2673 0.2673 0.0510
0.0110 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12505.90456769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65559220
PAW double counting = 12724.61552767 -12167.47732872
entropy T*S EENTRO = 0.02685365
eigenvalues EBANDS = -726.86151806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.20666374 eV
energy without entropy = -167.23351739 energy(sigma->0) = -167.21561495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.7713386E+01 (-0.7538528E+01)
number of electron 135.9999987 magnetization 0.3896381
augmentation part -6.8930613 magnetization 0.3867059
Broyden mixing:
rms(total) = 0.34459E+00 rms(broyden)= 0.34428E+00
rms(prec ) = 0.37976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
6.8915 2.8254 2.4925 1.2652 1.2652 0.8347 0.8347 0.7501 0.6279 0.6279
0.5970 0.4715 0.4715 0.3648 0.3648 0.3817 0.3817 0.3623 0.2673 0.2673
0.0510 0.0478 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12506.14088102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.64011493
PAW double counting = 12731.88276201 -12175.02427277
entropy T*S EENTRO = 0.02677719
eigenvalues EBANDS = -734.07428210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.92005001 eV
energy without entropy = -174.94682721 energy(sigma->0) = -174.92897574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1797256E+01 (-0.5793888E+00)
number of electron 135.9999989 magnetization 0.3910054
augmentation part -6.8984509 magnetization 0.3915009
Broyden mixing:
rms(total) = 0.34388E+00 rms(broyden)= 0.34383E+00
rms(prec ) = 0.37356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
6.8762 2.9199 2.5542 1.2413 1.2413 0.8277 0.8277 0.7435 0.6268 0.6268
0.5946 0.4388 0.4388 0.3933 0.3752 0.3752 0.3540 0.3540 0.2673 0.2673
0.0510 0.0504 0.0724 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12505.57223670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66323494
PAW double counting = 12743.39011157 -12187.72739666
entropy T*S EENTRO = 0.02682046
eigenvalues EBANDS = -731.62681922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.12279389 eV
energy without entropy = -173.14961435 energy(sigma->0) = -173.13173404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4052591E+01 (-0.4727798E+01)
number of electron 135.9999992 magnetization 0.3644112
augmentation part -6.9098286 magnetization 0.3619623
Broyden mixing:
rms(total) = 0.66402E+00 rms(broyden)= 0.66388E+00
rms(prec ) = 0.71311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
6.9264 2.7417 2.7417 1.2450 1.2450 0.8698 0.8698 0.6963 0.5458 0.5458
0.5952 0.4778 0.4778 0.3819 0.3819 0.4049 0.4049 0.4108 0.2673 0.2673
0.2792 0.0510 0.0514 0.0090 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12505.44991625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67030194
PAW double counting = 12744.33993454 -12192.21387603
entropy T*S EENTRO = 0.02681840
eigenvalues EBANDS = -724.15282313
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.07020280 eV
energy without entropy = -169.09702120 energy(sigma->0) = -169.07914226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5765208E+01 (-0.4873733E+01)
number of electron 135.9999987 magnetization 0.3029104
augmentation part -6.8926580 magnetization 0.3030292
Broyden mixing:
rms(total) = 0.29288E+00 rms(broyden)= 0.29251E+00
rms(prec ) = 0.32401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
6.9814 2.7806 2.7806 1.2928 1.2928 0.8498 0.8498 0.6603 0.6603 0.7167
0.5900 0.4836 0.4836 0.3736 0.3736 0.3921 0.3921 0.2673 0.2673 0.3321
0.3321 0.0510 0.1836 0.0520 0.0094 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12505.46465874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66259344
PAW double counting = 12743.12591986 -12186.65460941
entropy T*S EENTRO = 0.02686243
eigenvalues EBANDS = -734.25629319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.83541089 eV
energy without entropy = -174.86227331 energy(sigma->0) = -174.84436503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1025157E+01 (-0.2370777E+00)
number of electron 135.9999988 magnetization 0.2538909
augmentation part -6.8932984 magnetization 0.2546589
Broyden mixing:
rms(total) = 0.35822E+00 rms(broyden)= 0.35813E+00
rms(prec ) = 0.38822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
7.0702 2.8121 2.8121 1.2875 1.2875 0.8845 0.8845 0.7784 0.7784 0.6022
0.6022 0.6323 0.5895 0.4004 0.4004 0.3636 0.3636 0.2673 0.2673 0.2980
0.2980 0.0510 0.2755 0.2755 0.0521 0.0094 0.0470 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12505.31325571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65109532
PAW double counting = 12743.49693253 -12187.04565494
entropy T*S EENTRO = 0.02682794
eigenvalues EBANDS = -735.42428433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.86056822 eV
energy without entropy = -175.88739616 energy(sigma->0) = -175.86951086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.6343304E+04 (-0.5707126E+04)
number of electron 135.9999990 magnetization 0.2716216
augmentation part -6.6916272 magnetization -8.8253918
Broyden mixing:
rms(total) = 0.10072E+02 rms(broyden)= 0.10000E+02
rms(prec ) = 0.10234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
7.0677 2.8409 2.8409 1.2538 1.2538 0.8868 0.8868 0.7742 0.7742 0.6771
0.6112 0.6112 0.5670 0.3986 0.3986 0.3650 0.3650 0.2673 0.2673 0.2956
0.2956 0.0510 0.2956 0.2714 0.0521 0.0470 0.0094 0.0006 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12504.44120158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65457134
PAW double counting = 12738.25711860 -12181.98018310
entropy T*S EENTRO = -0.02563324
eigenvalues EBANDS = -7079.36974300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6519.16425207 eV
energy without entropy = -6519.13861882 energy(sigma->0) = -6519.15570765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6359963E+04 (-0.5278622E+03)
number of electron 135.9999987 magnetization 0.2166669
augmentation part -6.7688691 magnetization -1.1372745
Broyden mixing:
rms(total) = 0.13315E+01 rms(broyden)= 0.92454E+00
rms(prec ) = 0.94062E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
7.0685 2.8449 2.8449 1.2505 1.2505 0.8861 0.8861 0.7734 0.7734 0.6840
0.6114 0.6114 0.5655 0.3988 0.3988 0.3651 0.3651 0.2673 0.2673 0.2965
0.2965 0.2941 0.2701 0.0510 0.0521 0.0470 0.0094 0.0157 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12504.47753726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.80044685
PAW double counting = 12747.57881994 -12191.00507630
entropy T*S EENTRO = -0.00692759
eigenvalues EBANDS = -723.54007574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.20128220 eV
energy without entropy = -159.19435461 energy(sigma->0) = -159.19897300
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----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.5677000E+04 (-0.5277170E+04)
number of electron 136.0000060 magnetization 0.2181044
augmentation part -6.7161715 magnetization 2.1341035
Broyden mixing:
rms(total) = 0.96379E+01 rms(broyden)= 0.94280E+01
rms(prec ) = 0.10283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
7.0830 2.8586 2.8586 1.2393 1.2393 0.9024 0.9024 0.7875 0.7875 0.6617
0.5984 0.5984 0.5745 0.3970 0.3970 0.3651 0.3651 0.2673 0.2673 0.3033
0.3033 0.2695 0.2695 0.0510 0.0521 0.0470 0.0157 0.0094 0.0075 0.0075
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8985.96217391
-Hartree energ DENC = -12503.20781861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.28186492
PAW double counting = 12943.61355828 -12368.07578028
entropy T*S EENTRO = -0.00914170
eigenvalues EBANDS = -6417.29040669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5836.20149231 eV
energy without entropy = -5836.19235061 energy(sigma->0) = -5836.19844508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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