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 01:16:26
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 0.928 0.527 0.106- 19 2.31 14 2.39 3 2.43
2 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.195- 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 2.60
5 0.819 0.331 0.027- 14 2.34 7 2.35 23 2.35 10 2.37
6 0.956 0.421 0.517- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.63
7 0.083 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.198 0.406 0.390- 3 2.31 6 2.34 22 2.38 4 2.60
9 0.832 0.545 0.526- 11 2.35 27 2.36 6 2.63
10 0.773 0.243 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.062 0.509 0.653- 9 2.35 16 2.35 6 2.42 25 2.43
12 0.015 0.206 0.760- 26 2.35 10 2.40 15 2.52
13 0.903 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.442 0.955- 16 2.32 5 2.34 32 2.35 1 2.39
15 0.140 0.324 0.737- 29 2.33 16 2.37 13 2.40 26 2.50 12 2.52
16 0.099 0.434 0.820- 14 2.32 30 2.34 11 2.35 15 2.37
17 0.422 0.463 0.121- 19 2.29 30 2.32 3 2.35 23 2.52
18 0.364 0.288 0.422- 4 2.29 29 2.32 20 2.35
19 0.690 0.481 0.208- 17 2.29 1 2.31 24 2.34
20 0.642 0.314 0.343- 18 2.35 23 2.35 24 2.39 2 2.43
21 0.326 0.317 0.011- 7 2.34 26 2.34 30 2.37 23 2.38
22 0.434 0.438 0.521- 24 2.36 8 2.38 29 2.42 25 2.46 27 2.50
23 0.564 0.348 0.143- 5 2.35 20 2.35 21 2.38 17 2.52
24 0.692 0.429 0.402- 19 2.34 22 2.36 6 2.39 20 2.39
25 0.319 0.554 0.549- 35 1.73 11 2.43 22 2.46 27 2.55
26 0.274 0.232 0.865- 21 2.34 12 2.35 28 2.40 15 2.50
27 0.599 0.518 0.659- 35 1.69 9 2.36 32 2.36 22 2.50 25 2.55
28 0.538 0.208 0.754- 10 2.37 26 2.40 31 2.52
29 0.396 0.329 0.622- 18 2.32 15 2.33 31 2.37 22 2.42
30 0.368 0.426 0.921- 32 2.31 17 2.32 16 2.34 21 2.37
31 0.667 0.325 0.726- 13 2.32 29 2.37 32 2.39 10 2.47 28 2.52
32 0.629 0.435 0.816- 30 2.31 14 2.35 27 2.36 31 2.39
33 0.656 0.705 0.623- 34 0.73
34 0.670 0.718 0.560- 33 0.73
35 0.455 0.582 0.666- 27 1.69 25 1.73
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)
0.927756280 0.527206050 0.106112990
0.850823120 0.233290760 0.428287130
0.135957410 0.448266980 0.195255300
0.092905360 0.284063870 0.334305440
0.819304560 0.331441710 0.027137700
0.955832130 0.421017550 0.517409400
0.082701590 0.333487750 0.137446060
0.198496030 0.406029580 0.389566600
0.831535640 0.545334580 0.525931110
0.772669420 0.243291930 0.881422110
0.062425420 0.509366740 0.653083870
0.015183150 0.205604230 0.759516490
0.902712760 0.310079780 0.593969010
0.864115720 0.442138090 0.954701290
0.140378870 0.323559170 0.736735940
0.099083410 0.434087330 0.819863500
0.421569070 0.462749170 0.121263840
0.364417310 0.287630460 0.422210050
0.690201210 0.481130710 0.207740960
0.641748050 0.313532550 0.342952080
0.326300170 0.317348010 0.011298320
0.434085270 0.438284570 0.520840770
0.563585640 0.347626910 0.142570730
0.691546380 0.429122210 0.401771900
0.318786990 0.553819320 0.549414430
0.273678880 0.231845050 0.865154380
0.598636810 0.517623070 0.658636280
0.537758780 0.208312860 0.753581560
0.396355570 0.329415130 0.621509150
0.367807070 0.426000610 0.921101470
0.667422200 0.325271460 0.726025530
0.629065490 0.435459050 0.815502200
0.655887160 0.705329220 0.623016570
0.670141490 0.717500790 0.560469750
0.454585870 0.582404880 0.666088280
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)
0.92775628 0.52720605 0.10611299
0.85082312 0.23329076 0.42828713
0.13595741 0.44826698 0.19525530
0.09290536 0.28406387 0.33430544
0.81930456 0.33144171 0.02713770
0.95583213 0.42101755 0.51740940
0.08270159 0.33348775 0.13744606
0.19849603 0.40602958 0.38956660
0.83153564 0.54533458 0.52593111
0.77266942 0.24329193 0.88142211
0.06242542 0.50936674 0.65308387
0.01518315 0.20560423 0.75951649
0.90271276 0.31007978 0.59396901
0.86411572 0.44213809 0.95470129
0.14037887 0.32355917 0.73673594
0.09908341 0.43408733 0.81986350
0.42156907 0.46274917 0.12126384
0.36441731 0.28763046 0.42221005
0.69020121 0.48113071 0.20774096
0.64174805 0.31353255 0.34295208
0.32630017 0.31734801 0.01129832
0.43408527 0.43828457 0.52084077
0.56358564 0.34762691 0.14257073
0.69154638 0.42912221 0.40177190
0.31878699 0.55381932 0.54941443
0.27367888 0.23184505 0.86515438
0.59863681 0.51762307 0.65863628
0.53775878 0.20831286 0.75358156
0.39635557 0.32941513 0.62150915
0.36780707 0.42600061 0.92110147
0.66742220 0.32527146 0.72602553
0.62906549 0.43545905 0.81550220
0.65588716 0.70532922 0.62301657
0.67014149 0.71750079 0.56046975
0.45458587 0.58240488 0.66608828
position of ions in cartesian coordinates (Angst):
7.10948915 10.36650528 1.14997406
6.51994265 4.58721954 4.64145898
1.04185523 8.81431845 2.11603245
0.71194306 5.58557628 3.62295497
6.27841277 6.51717149 0.29409831
7.32463720 8.27851019 5.60730019
0.63375055 6.55740298 1.48953869
1.52109493 7.98380023 4.22183453
6.37214076 10.72296838 5.69965218
5.92104303 4.78387355 9.55220058
0.47837224 10.01572915 7.07763970
0.11635000 4.04281653 8.23107768
6.91757815 6.09712972 6.43699659
6.62180517 8.69380548 10.34634610
1.07573732 6.36217632 7.98419893
0.75928608 8.53550258 8.88507391
3.23052594 9.09908320 1.31416776
2.79256629 5.65570650 4.57560009
5.28908089 9.46052126 2.25134280
4.91777948 6.16502188 3.71666086
2.50047083 6.24004566 0.12244283
3.32643883 8.61803333 5.64448684
4.31881312 6.83542269 1.54507607
5.29938906 8.43787293 4.35410654
2.44289658 10.88980467 5.95414703
2.09722863 4.55879240 9.37590296
4.58741374 10.17807419 7.13781261
4.12089931 4.09607660 8.16675930
3.03731237 6.47732264 6.73545625
2.81854236 8.37649259 9.98221612
5.11452306 6.39584525 7.86812744
4.82059176 8.56247485 8.83780937
5.02612890 13.86895899 6.75179255
5.13536125 14.10828978 6.07395640
3.48353698 11.45188540 7.21857187
--------------------------------------------------------------------------------------------------------
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 655268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 4131 (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) : 0.6099791E+03 (-0.3899587E+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 = 8975.24473927
-Hartree energ DENC = -12255.10987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07549110
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00195388
eigenvalues EBANDS = -187.53640209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.97908853 eV
energy without entropy = 609.98104240 energy(sigma->0) = 609.97973982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6965732E+03 (-0.6602072E+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 = 8975.24473927
-Hartree energ DENC = -12255.10987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07549110
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02354643
eigenvalues EBANDS = -884.08805855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.59416049 eV
energy without entropy = -86.57061406 energy(sigma->0) = -86.58631168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7572520E+02 (-0.7394342E+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 = 8975.24473927
-Hartree energ DENC = -12255.10987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07549110
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02616272
eigenvalues EBANDS = -959.81064725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.31936548 eV
energy without entropy = -162.29320275 energy(sigma->0) = -162.31064457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3062305E+01 (-0.3040807E+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 = 8975.24473927
-Hartree energ DENC = -12255.10987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07549110
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02879406
eigenvalues EBANDS = -962.87032093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.38167049 eV
energy without entropy = -165.35287644 energy(sigma->0) = -165.37207247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1440052E+00 (-0.1439306E+00)
number of electron 136.0000028 magnetization 30.2942531
augmentation part -6.9906145 magnetization 27.0893666
Broyden mixing:
rms(total) = 0.25373E+01 rms(broyden)= 0.25372E+01
rms(prec ) = 0.26756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12255.10987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07549110
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02895742
eigenvalues EBANDS = -963.01416282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.52567574 eV
energy without entropy = -165.49671833 energy(sigma->0) = -165.51602327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4190175E+01 (-0.1633835E+02)
number of electron 136.0000013 magnetization 26.7672250
augmentation part -6.9565089 magnetization 24.3068763
Broyden mixing:
rms(total) = 0.19842E+01 rms(broyden)= 0.19831E+01
rms(prec ) = 0.20461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12363.66149545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.85003791
PAW double counting = 6210.59754170 -5651.55624945
entropy T*S EENTRO = -0.02977589
eigenvalues EBANDS = -866.16801076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.33550079 eV
energy without entropy = -161.30572490 energy(sigma->0) = -161.32557549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2319884E+04 (-0.2186903E+04)
number of electron 136.0000067 magnetization 26.6642468
augmentation part -7.0319802 magnetization 21.7968242
Broyden mixing:
rms(total) = 0.70867E+01 rms(broyden)= 0.69637E+01
rms(prec ) = 0.72456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4292
0.7609 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12403.54297528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.58968615
PAW double counting = 8424.00647619 -7865.17342458
entropy T*S EENTRO = -0.02502554
eigenvalues EBANDS = -3153.22723659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2481.21934498 eV
energy without entropy = -2481.19431943 energy(sigma->0) = -2481.21100313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2341668E+04 (-0.4111653E+03)
number of electron 136.0000018 magnetization 22.9606382
augmentation part -7.0912926 magnetization 20.7652996
Broyden mixing:
rms(total) = 0.18116E+01 rms(broyden)= 0.14788E+01
rms(prec ) = 0.15177E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5066
0.8551 0.6297 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12402.11190253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.40959967
PAW double counting = 8515.58782864 -7956.74906273
entropy T*S EENTRO = -0.02692392
eigenvalues EBANDS = -816.17449689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.55163013 eV
energy without entropy = -139.52470622 energy(sigma->0) = -139.54265550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5084657E+01 (-0.7378407E+01)
number of electron 136.0000016 magnetization 19.4758363
augmentation part -7.0702366 magnetization 17.1792149
Broyden mixing:
rms(total) = 0.11007E+01 rms(broyden)= 0.10798E+01
rms(prec ) = 0.10986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
1.4892 0.5756 0.5756 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12431.75901496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.83012532
PAW double counting = 10629.26951232 -10070.72135633
entropy T*S EENTRO = -0.02505663
eigenvalues EBANDS = -779.73345961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46697357 eV
energy without entropy = -134.44191694 energy(sigma->0) = -134.45862136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6825885E+01 (-0.9161974E+00)
number of electron 136.0000017 magnetization 15.5446887
augmentation part -6.9832626 magnetization 13.4576435
Broyden mixing:
rms(total) = 0.74624E+00 rms(broyden)= 0.74482E+00
rms(prec ) = 0.75532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7824
1.8332 0.7284 0.7284 0.5851 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12459.92018168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.74761071
PAW double counting = 12185.19707689 -11627.29179234
entropy T*S EENTRO = -0.02075923
eigenvalues EBANDS = -755.84211892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.29285903 eV
energy without entropy = -141.27209980 energy(sigma->0) = -141.28593928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3760759E+01 (-0.2144297E+01)
number of electron 136.0000017 magnetization 12.6281731
augmentation part -6.9689061 magnetization 11.0731940
Broyden mixing:
rms(total) = 0.60620E+00 rms(broyden)= 0.60615E+00
rms(prec ) = 0.61973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
2.1040 0.0367 0.8571 0.8571 0.5935 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12487.60391560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.46261192
PAW double counting = 13219.38237756 -12661.80170186
entropy T*S EENTRO = -0.00856575
eigenvalues EBANDS = -728.89172782
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.05361841 eV
energy without entropy = -145.04505266 energy(sigma->0) = -145.05076316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8044403E+01 (-0.2058466E+01)
number of electron 136.0000016 magnetization 9.7100012
augmentation part -6.9695987 magnetization 8.6959497
Broyden mixing:
rms(total) = 0.52560E+00 rms(broyden)= 0.52548E+00
rms(prec ) = 0.53073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
2.5510 1.1890 0.0367 0.7917 0.6045 0.6045 0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12496.59534266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.16559932
PAW double counting = 13503.19436697 -12945.25426590
entropy T*S EENTRO = 0.00885505
eigenvalues EBANDS = -725.61856272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.09802162 eV
energy without entropy = -153.10687667 energy(sigma->0) = -153.10097331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5711166E+01 (-0.2486120E+00)
number of electron 136.0000016 magnetization 6.4323743
augmentation part -6.9508015 magnetization 5.7847476
Broyden mixing:
rms(total) = 0.38459E+00 rms(broyden)= 0.38457E+00
rms(prec ) = 0.39434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
2.9968 1.6076 0.0367 0.7846 0.7846 0.6058 0.5844 0.5844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12503.55486780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.93644500
PAW double counting = 13593.23937683 -13035.44151351
entropy T*S EENTRO = 0.00873151
eigenvalues EBANDS = -721.45699688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.80918788 eV
energy without entropy = -158.81791939 energy(sigma->0) = -158.81209838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3656041E+04 (-0.3456690E+04)
number of electron 136.0000063 magnetization 6.3953557
augmentation part -6.7719965 magnetization 6.3184856
Broyden mixing:
rms(total) = 0.59135E+01 rms(broyden)= 0.57691E+01
rms(prec ) = 0.60719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
3.0208 1.5672 0.0367 0.8098 0.8098 0.5981 0.5981 0.5562 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12503.37744508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.68253921
PAW double counting = 13359.05872791 -12801.02115891
entropy T*S EENTRO = 0.01087489
eigenvalues EBANDS = -4374.17113501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3814.85014844 eV
energy without entropy = -3814.86102332 energy(sigma->0) = -3814.85377340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1567349E+05 (-0.1824032E+05)
number of electron 136.0000051 magnetization 6.5302789
augmentation part -6.6511238 magnetization 19.1132162
Broyden mixing:
rms(total) = 0.75841E+01 rms(broyden)= 0.73518E+01
rms(prec ) = 0.76363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
3.0123 1.5762 0.8094 0.8094 0.5981 0.5981 0.5551 0.0367 0.0081 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12502.66562030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.68978799
PAW double counting = 13399.40757865 -12839.43661002
entropy T*S EENTRO = -0.00325711
eigenvalues EBANDS = -20054.28654155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19488.34171135 eV
energy without entropy = -19488.33845424 energy(sigma->0) = -19488.34062565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1936174E+05 (-0.5162350E+03)
number of electron 136.0000016 magnetization 6.3066896
augmentation part -6.7043744 magnetization 12.0569564
Broyden mixing:
rms(total) = 0.19129E+01 rms(broyden)= 0.14439E+01
rms(prec ) = 0.14679E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
3.0561 1.5265 0.8006 0.8006 0.5962 0.5962 0.5802 0.0367 0.0109 0.0151
0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12502.95126303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.11645768
PAW double counting = 13332.44467496 -12774.53628302
entropy T*S EENTRO = -0.01457438
eigenvalues EBANDS = -690.75726477
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.59864095 eV
energy without entropy = -126.58406657 energy(sigma->0) = -126.59378283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.2524008E+04 (-0.2264886E+04)
number of electron 136.0000048 magnetization 6.2974241
augmentation part -6.7898050 magnetization 8.1434296
Broyden mixing:
rms(total) = 0.72982E+01 rms(broyden)= 0.72130E+01
rms(prec ) = 0.74938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
3.0612 1.5262 0.7957 0.7957 0.5871 0.5871 0.5984 0.0367 0.0206 0.0206
0.0142 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12503.24252551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.99342940
PAW double counting = 13468.54591700 -12910.66070569
entropy T*S EENTRO = -0.01560758
eigenvalues EBANDS = -3210.57330101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2650.60712522 eV
energy without entropy = -2650.59151764 energy(sigma->0) = -2650.60192269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2498649E+04 (-0.5548264E+03)
number of electron 136.0000018 magnetization 5.7780403
augmentation part -6.8017493 magnetization 5.9783868
Broyden mixing:
rms(total) = 0.12777E+01 rms(broyden)= 0.58068E+00
rms(prec ) = 0.59074E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
3.1316 1.4490 0.8580 0.8580 0.5947 0.5947 0.5743 0.1342 0.0367 0.0749
0.0413 0.0177 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12503.88442519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.99296332
PAW double counting = 13505.36801282 -12947.42427848
entropy T*S EENTRO = 0.01050936
eigenvalues EBANDS = -715.36793998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.95855782 eV
energy without entropy = -151.96906718 energy(sigma->0) = -151.96206094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1358109E+02 (-0.4356134E+01)
number of electron 136.0000019 magnetization 4.2555593
augmentation part -6.8913755 magnetization 4.2514938
Broyden mixing:
rms(total) = 0.37924E+00 rms(broyden)= 0.30569E+00
rms(prec ) = 0.31739E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
3.8279 1.5854 1.1343 1.1343 0.6343 0.6343 0.5177 0.5177 0.2815 0.0367
0.0451 0.0451 0.0178 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12501.32793338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.42577091
PAW double counting = 13740.64650412 -13182.59782308
entropy T*S EENTRO = 0.01270068
eigenvalues EBANDS = -726.17985420
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.53964981 eV
energy without entropy = -165.55235049 energy(sigma->0) = -165.54388337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3819931E+01 (-0.5687493E+00)
number of electron 136.0000018 magnetization 2.7234737
augmentation part -6.8838686 magnetization 2.7841869
Broyden mixing:
rms(total) = 0.30393E+00 rms(broyden)= 0.30009E+00
rms(prec ) = 0.30969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
4.9654 1.8429 1.2613 0.8552 0.8552 0.6630 0.6630 0.4285 0.4285 0.3921
0.0367 0.0450 0.0450 0.0178 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12495.87207176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.68540823
PAW double counting = 13662.98041083 -13104.75817616
entropy T*S EENTRO = 0.02349513
eigenvalues EBANDS = -733.38035801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.35958123 eV
energy without entropy = -169.38307636 energy(sigma->0) = -169.36741294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2385467E+01 (-0.1557914E+00)
number of electron 136.0000017 magnetization 2.1158252
augmentation part -6.8954359 magnetization 2.1179674
Broyden mixing:
rms(total) = 0.24985E+00 rms(broyden)= 0.24965E+00
rms(prec ) = 0.25876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
5.4500 2.2783 1.1398 1.1398 0.8184 0.8184 0.5926 0.5926 0.5186 0.5186
0.3256 0.0367 0.0450 0.0450 0.0178 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12493.29675250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.16804161
PAW double counting = 13651.66661555 -13093.44701341
entropy T*S EENTRO = 0.02858907
eigenvalues EBANDS = -736.86097196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.74504789 eV
energy without entropy = -171.77363696 energy(sigma->0) = -171.75457758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3139810E+02 (-0.1847363E+02)
number of electron 136.0000026 magnetization 2.0925913
augmentation part -6.9107351 magnetization 0.4869500
Broyden mixing:
rms(total) = 0.47394E+01 rms(broyden)= 0.46726E+01
rms(prec ) = 0.49455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
5.4784 2.2898 1.1343 1.1343 0.8324 0.8324 0.5909 0.5909 0.5197 0.5197
0.3250 0.0367 0.0450 0.0450 0.0178 0.0142 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12486.15645192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.21763860
PAW double counting = 13406.22457933 -12847.96493042
entropy T*S EENTRO = -0.00401997
eigenvalues EBANDS = -774.35721643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.14315105 eV
energy without entropy = -203.13913108 energy(sigma->0) = -203.14181106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3480161E+02 (-0.2135704E+03)
number of electron 136.0000011 magnetization 1.8797388
augmentation part -6.8973836 magnetization 1.8699019
Broyden mixing:
rms(total) = 0.68042E+00 rms(broyden)= 0.24397E+00
rms(prec ) = 0.25478E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
5.7288 2.4115 1.1430 1.1430 0.8056 0.8056 0.6087 0.6087 0.4992 0.4992
0.3650 0.3650 0.0367 0.0450 0.0450 0.0178 0.0125 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12485.78836549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.18438525
PAW double counting = 13402.35288358 -12843.90632439
entropy T*S EENTRO = 0.02414805
eigenvalues EBANDS = -742.17202726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.34154379 eV
energy without entropy = -168.36569184 energy(sigma->0) = -168.34959314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1493122E+02 (-0.4345992E+01)
number of electron 136.0000012 magnetization 1.8722375
augmentation part -6.8929939 magnetization 1.8629946
Broyden mixing:
rms(total) = 0.87387E+00 rms(broyden)= 0.85668E+00
rms(prec ) = 0.88144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
5.7222 2.4391 1.1554 1.1554 0.8113 0.8113 0.6262 0.6262 0.5048 0.4287
0.4287 0.3524 0.0367 0.0757 0.0450 0.0450 0.0178 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12481.51886721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.40111446
PAW double counting = 13348.38939726 -12789.96642310
entropy T*S EENTRO = 0.02436225
eigenvalues EBANDS = -759.13264356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.27276186 eV
energy without entropy = -183.29712411 energy(sigma->0) = -183.28088261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1630806E+02 (-0.6283329E+02)
number of electron 136.0000019 magnetization 1.6680247
augmentation part -6.9215969 magnetization 1.5939223
Broyden mixing:
rms(total) = 0.48668E+00 rms(broyden)= 0.48569E+00
rms(prec ) = 0.50562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
5.8332 2.5228 1.1055 1.1055 0.8256 0.8256 0.6048 0.6048 0.5428 0.5428
0.3767 0.3767 0.2262 0.0367 0.0954 0.0450 0.0450 0.0178 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12480.37661270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.55368047
PAW double counting = 13336.01407624 -12777.41733203
entropy T*S EENTRO = 0.03168310
eigenvalues EBANDS = -743.99536055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.96469945 eV
energy without entropy = -166.99638255 energy(sigma->0) = -166.97526048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1926979E+01 (-0.1021318E+01)
number of electron 136.0000019 magnetization 1.3296556
augmentation part -6.9168663 magnetization 1.2911426
Broyden mixing:
rms(total) = 0.36646E+00 rms(broyden)= 0.36639E+00
rms(prec ) = 0.38147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
6.0190 2.6650 1.1356 1.1356 1.0042 1.0042 0.6135 0.6135 0.6021 0.4858
0.4858 0.3300 0.3466 0.3466 0.0367 0.0882 0.0450 0.0450 0.0178 0.0128
0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12477.73041628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.72725092
PAW double counting = 13258.54942415 -12699.99334228
entropy T*S EENTRO = 0.02409503
eigenvalues EBANDS = -748.34671514
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.89167849 eV
energy without entropy = -168.91577351 energy(sigma->0) = -168.89971016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.8612943E+01 (-0.4445018E+01)
number of electron 136.0000017 magnetization 1.4114726
augmentation part -6.9030623 magnetization 1.3804642
Broyden mixing:
rms(total) = 0.42525E+00 rms(broyden)= 0.42476E+00
rms(prec ) = 0.44684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
5.8832 2.7857 1.2324 1.2324 1.0352 1.0352 0.6289 0.6289 0.5956 0.4627
0.4627 0.3401 0.3308 0.3308 0.1790 0.0367 0.0886 0.0450 0.0450 0.0178
0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12475.39436077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99806425
PAW double counting = 13196.78226764 -12636.67050205
entropy T*S EENTRO = 0.02442209
eigenvalues EBANDS = -760.58091128
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.50462166 eV
energy without entropy = -177.52904375 energy(sigma->0) = -177.51276235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3741480E+01 (-0.1557469E+01)
number of electron 136.0000017 magnetization 1.2489374
augmentation part -6.9032709 magnetization 1.2156368
Broyden mixing:
rms(total) = 0.25183E+00 rms(broyden)= 0.25152E+00
rms(prec ) = 0.25705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
6.3299 2.7359 1.1901 1.1901 1.1349 1.1349 0.6791 0.6791 0.6309 0.4174
0.4174 0.4494 0.4494 0.3563 0.2379 0.2379 0.0367 0.0886 0.0450 0.0450
0.0178 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12474.56117493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.01574157
PAW double counting = 13204.52933755 -12646.24053986
entropy T*S EENTRO = 0.02465158
eigenvalues EBANDS = -755.83220118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.76314144 eV
energy without entropy = -173.78779302 energy(sigma->0) = -173.77135864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1214279E+01 (-0.2786585E+00)
number of electron 136.0000017 magnetization 1.0756378
augmentation part -6.9104281 magnetization 1.0413779
Broyden mixing:
rms(total) = 0.18767E+00 rms(broyden)= 0.18754E+00
rms(prec ) = 0.19037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8163
6.4905 2.7076 1.5045 1.5045 0.9419 0.8721 0.8721 0.6312 0.6312 0.5279
0.5279 0.4553 0.4553 0.3437 0.3416 0.3416 0.1846 0.0367 0.0885 0.0450
0.0450 0.0178 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12472.56042142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.12683368
PAW double counting = 13195.36080663 -12637.19603644
entropy T*S EENTRO = 0.02471596
eigenvalues EBANDS = -756.38362089
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.54886288 eV
energy without entropy = -172.57357884 energy(sigma->0) = -172.55710153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1716782E+01 (-0.1974440E+00)
number of electron 136.0000017 magnetization 0.9140621
augmentation part -6.9118706 magnetization 0.8858924
Broyden mixing:
rms(total) = 0.23172E+00 rms(broyden)= 0.23168E+00
rms(prec ) = 0.23642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
6.5182 2.8844 1.5878 1.5878 1.0326 0.7831 0.7831 0.6624 0.6624 0.6403
0.6403 0.4904 0.4904 0.3945 0.3945 0.3311 0.3311 0.1931 0.0367 0.0885
0.0450 0.0450 0.0178 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12470.47309713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27809193
PAW double counting = 13138.56778256 -12580.61263053
entropy T*S EENTRO = 0.02462718
eigenvalues EBANDS = -759.82676223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.26564512 eV
energy without entropy = -174.29027230 energy(sigma->0) = -174.27385418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9408497E-01 (-0.5092968E-02)
number of electron 136.0000016 magnetization 0.7790846
augmentation part -6.9147974 magnetization 0.7574408
Broyden mixing:
rms(total) = 0.23212E+00 rms(broyden)= 0.23211E+00
rms(prec ) = 0.23653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
6.6490 2.9244 1.9218 1.6188 1.6188 0.8207 0.8207 0.7893 0.7893 0.6177
0.6177 0.5289 0.4621 0.4621 0.4129 0.4129 0.3478 0.3478 0.1919 0.0367
0.0885 0.0450 0.0450 0.0178 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12467.97092228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39333107
PAW double counting = 13068.64083516 -12510.75459541
entropy T*S EENTRO = 0.02423479
eigenvalues EBANDS = -762.23847825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35973009 eV
energy without entropy = -174.38396488 energy(sigma->0) = -174.36780835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.2933790E+02 (-0.2228070E+02)
number of electron 136.0000039 magnetization 0.7811297
augmentation part -6.9279203 magnetization 1.5539414
Broyden mixing:
rms(total) = 0.50563E+01 rms(broyden)= 0.49457E+01
rms(prec ) = 0.52661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
6.6483 2.9248 1.9275 1.6169 1.6169 0.8203 0.8203 0.7890 0.7890 0.6183
0.6183 0.5284 0.4620 0.4620 0.4128 0.4128 0.3478 0.3478 0.1919 0.0367
0.0885 0.0450 0.0450 0.0178 0.0002 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12465.93845426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49781628
PAW double counting = 13031.10703088 -12469.87878927
entropy T*S EENTRO = -0.00996522
eigenvalues EBANDS = -796.81215875
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.69762594 eV
energy without entropy = -203.68766072 energy(sigma->0) = -203.69430420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3421964E+02 (-0.2235107E+04)
number of electron 136.0000025 magnetization 0.8348905
augmentation part -6.9914736 magnetization -0.5310984
Broyden mixing:
rms(total) = 0.13648E+01 rms(broyden)= 0.10848E+01
rms(prec ) = 0.13433E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
6.6368 2.9480 1.9268 1.6041 1.6041 0.8184 0.8184 0.7834 0.7834 0.6190
0.6190 0.5270 0.4631 0.4631 0.4125 0.4125 0.3479 0.3479 0.1920 0.0367
0.0885 0.0450 0.0450 0.0178 0.0015 0.0037 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12466.08389710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.14549913
PAW double counting = 13029.93621145 -12486.35127640
entropy T*S EENTRO = -0.01592563
eigenvalues EBANDS = -747.15012159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.47798145 eV
energy without entropy = -169.46205581 energy(sigma->0) = -169.47267290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1746295E+01 (-0.2824394E+01)
number of electron 136.0000019 magnetization 0.9167104
augmentation part -6.9235163 magnetization 0.5816726
Broyden mixing:
rms(total) = 0.48547E+00 rms(broyden)= 0.45128E+00
rms(prec ) = 0.46479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7783
6.6292 2.9380 1.9520 1.5773 1.5773 0.8126 0.8126 0.7709 0.7709 0.6216
0.6216 0.5367 0.4671 0.4671 0.4081 0.4081 0.3469 0.3469 0.1920 0.0367
0.0885 0.0450 0.0450 0.0178 0.0274 0.0274 0.0011 0.0109 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12466.55302281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34148925
PAW double counting = 13053.77088499 -12495.81262608
entropy T*S EENTRO = 0.00825852
eigenvalues EBANDS = -757.13621876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.73168641 eV
energy without entropy = -167.73994494 energy(sigma->0) = -167.73443925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3833879E+00 (-0.4620824E+01)
number of electron 136.0000019 magnetization 0.8201304
augmentation part -6.9296276 magnetization 0.6426664
Broyden mixing:
rms(total) = 0.48551E+00 rms(broyden)= 0.48412E+00
rms(prec ) = 0.50993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
6.6157 2.9827 1.9881 1.5467 1.5467 0.8113 0.8113 0.7704 0.7704 0.6146
0.6146 0.5372 0.4722 0.4722 0.4078 0.4078 0.3487 0.3487 0.1920 0.1501
0.1501 0.0367 0.0885 0.0450 0.0450 0.0178 0.0206 0.0011 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12465.22142923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.50005944
PAW double counting = 13035.53946642 -12477.53434149
entropy T*S EENTRO = 0.02557035
eigenvalues EBANDS = -757.99003204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.34829846 eV
energy without entropy = -167.37386881 energy(sigma->0) = -167.35682191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4582149E+01 (-0.4794915E+01)
number of electron 136.0000017 magnetization 0.6481619
augmentation part -6.9254168 magnetization 0.6264722
Broyden mixing:
rms(total) = 0.27495E+00 rms(broyden)= 0.27471E+00
rms(prec ) = 0.27617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
6.6837 2.9667 1.7290 1.7290 1.6346 0.8229 0.8229 0.8220 0.8220 0.5854
0.5854 0.3856 0.3856 0.4641 0.4641 0.4770 0.4204 0.4204 0.3491 0.3491
0.2712 0.1919 0.0367 0.0885 0.0450 0.0450 0.0178 0.0011 0.0210 0.0128
0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12463.22161258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60715956
PAW double counting = 13010.20989916 -12452.47126843
entropy T*S EENTRO = 0.02377951
eigenvalues EBANDS = -764.19661267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.93044759 eV
energy without entropy = -171.95422710 energy(sigma->0) = -171.93837410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3961694E+01 (-0.5899581E+00)
number of electron 136.0000016 magnetization 0.7179065
augmentation part -6.9167587 magnetization 0.7055706
Broyden mixing:
rms(total) = 0.34929E+00 rms(broyden)= 0.34914E+00
rms(prec ) = 0.35924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7821
6.6583 3.2123 1.9664 1.9664 1.4581 0.8246 0.8246 0.8396 0.8396 0.5734
0.5734 0.5878 0.5878 0.5492 0.4218 0.4218 0.4378 0.4378 0.3420 0.3420
0.3466 0.3466 0.1919 0.0367 0.0885 0.0450 0.0450 0.0178 0.0011 0.0210
0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12463.43091195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63754921
PAW double counting = 12970.45876555 -12412.72188092
entropy T*S EENTRO = 0.02341789
eigenvalues EBANDS = -767.91651037
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.89214204 eV
energy without entropy = -175.91555993 energy(sigma->0) = -175.89994800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3374727E-02 (-0.1542976E-01)
number of electron 136.0000016 magnetization 0.7341713
augmentation part -6.9148831 magnetization 0.7189906
Broyden mixing:
rms(total) = 0.35401E+00 rms(broyden)= 0.35400E+00
rms(prec ) = 0.36358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
6.5712 3.6597 1.9375 1.7829 1.7829 0.8958 0.8958 0.8152 0.8152 0.7361
0.7361 0.5643 0.5643 0.5407 0.5407 0.4817 0.4817 0.4113 0.4113 0.3681
0.3681 0.3441 0.3441 0.1919 0.0367 0.0885 0.0450 0.0450 0.0178 0.0011
0.0210 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12463.41997493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65154515
PAW double counting = 12960.87972470 -12403.19208677
entropy T*S EENTRO = 0.02386416
eigenvalues EBANDS = -767.86802574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.89551677 eV
energy without entropy = -175.91938092 energy(sigma->0) = -175.90347149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1129562E+01 (-0.1187812E+00)
number of electron 136.0000016 magnetization 0.6916865
augmentation part -6.9151601 magnetization 0.6726443
Broyden mixing:
rms(total) = 0.26840E+00 rms(broyden)= 0.26834E+00
rms(prec ) = 0.27377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8098
6.6835 3.7001 2.0537 1.9787 1.4009 1.4009 0.8227 0.8227 0.8404 0.6045
0.6045 0.6833 0.6833 0.5524 0.5524 0.5172 0.4608 0.4608 0.4037 0.4037
0.3735 0.3735 0.3428 0.3428 0.1919 0.0367 0.0885 0.0450 0.0450 0.0178
0.0011 0.0210 0.0128 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8975.24473927
-Hartree energ DENC = -12462.78398903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.66795278
PAW double counting = 12948.58101487 -12390.95710118
entropy T*S EENTRO = 0.02410326
eigenvalues EBANDS = -767.29455681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.76595471 eV
energy without entropy = -174.79005797 energy(sigma->0) = -174.77398913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
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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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