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 2024.09.01 21:27:42
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 0.927 0.526 0.107- 19 2.30 14 2.38 3 2.41
2 0.850 0.234 0.428- 4 2.33 13 2.37 20 2.41
3 0.139 0.449 0.193- 8 2.30 17 2.33 7 2.39 1 2.41
4 0.093 0.282 0.333- 18 2.27 2 2.33 7 2.34 8 2.66
5 0.819 0.331 0.027- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.955 0.421 0.517- 8 2.34 13 2.37 24 2.38 11 2.42 9 2.63
7 0.082 0.333 0.138- 21 2.33 4 2.34 5 2.35 3 2.39
8 0.197 0.408 0.388- 3 2.30 6 2.34 22 2.38 4 2.66
9 0.830 0.545 0.528- 27 2.35 11 2.36 6 2.63
10 0.772 0.243 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.064 0.509 0.652- 16 2.35 9 2.36 25 2.38 6 2.42
12 0.014 0.205 0.759- 26 2.35 10 2.40 15 2.53
13 0.903 0.310 0.594- 31 2.32 6 2.37 2 2.37 15 2.40
14 0.864 0.442 0.955- 16 2.33 5 2.34 32 2.34 1 2.38
15 0.141 0.323 0.736- 29 2.33 16 2.38 13 2.40 26 2.49 12 2.53
16 0.099 0.434 0.820- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.423 0.464 0.121- 19 2.27 30 2.31 3 2.33 23 2.61
18 0.361 0.287 0.423- 4 2.27 29 2.31 20 2.33
19 0.689 0.481 0.208- 17 2.27 1 2.30 24 2.32
20 0.638 0.311 0.343- 18 2.33 23 2.33 2 2.41 24 2.49
21 0.325 0.316 0.011- 7 2.33 26 2.34 23 2.37 30 2.38
22 0.433 0.439 0.519- 24 2.36 8 2.38 25 2.43 29 2.44 27 2.56
23 0.563 0.343 0.142- 20 2.33 5 2.34 21 2.37 17 2.61
24 0.691 0.432 0.402- 19 2.32 22 2.36 6 2.38 20 2.49
25 0.315 0.552 0.550- 35 1.81 11 2.38 22 2.43 27 2.61
26 0.272 0.232 0.864- 21 2.34 12 2.35 28 2.40 15 2.49
27 0.602 0.518 0.665- 35 1.69 9 2.35 32 2.35 22 2.56 25 2.61
28 0.537 0.208 0.754- 10 2.37 26 2.40 31 2.51
29 0.396 0.329 0.620- 18 2.31 15 2.33 31 2.37 22 2.44
30 0.368 0.426 0.923- 17 2.31 32 2.31 16 2.34 21 2.38
31 0.666 0.325 0.725- 13 2.32 29 2.37 32 2.39 10 2.47 28 2.51
32 0.629 0.434 0.817- 30 2.31 14 2.34 27 2.35 31 2.39
33 0.658 0.710 0.621- 34 0.74
34 0.680 0.724 0.560- 33 0.74
35 0.460 0.584 0.668- 27 1.69 25 1.81
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)
0.926949730 0.525948330 0.107103400
0.850177240 0.233673350 0.427642850
0.138742570 0.448547780 0.192948370
0.093410720 0.282432390 0.333297280
0.819462420 0.331108830 0.027017860
0.954795000 0.420522720 0.517087570
0.082346150 0.332949100 0.138011970
0.196985440 0.408045780 0.388223340
0.829683590 0.544987760 0.527730450
0.772180070 0.243102940 0.881212950
0.064303860 0.508688300 0.652267420
0.013601940 0.205365560 0.758548200
0.902551700 0.309589920 0.593948150
0.863807280 0.441932600 0.955066330
0.140505420 0.323373980 0.736322570
0.099413440 0.433970200 0.820122970
0.422656370 0.463971120 0.120653710
0.361370040 0.287168370 0.422740150
0.688512370 0.481408640 0.207760830
0.637537400 0.310990180 0.342627090
0.325086020 0.316411780 0.011464930
0.433461970 0.439075540 0.519143750
0.563289050 0.343414900 0.142116280
0.691425710 0.431717160 0.401738220
0.315272320 0.552242560 0.549777130
0.272224850 0.231552610 0.864124800
0.602072650 0.518115940 0.664555640
0.537213690 0.208118160 0.753601970
0.395714870 0.329188840 0.620088660
0.367853110 0.425768990 0.922858020
0.666245980 0.324529350 0.724833560
0.628962900 0.433770460 0.817232250
0.657664280 0.709709920 0.621415220
0.680427960 0.723590100 0.560123110
0.459552130 0.583687970 0.668485170
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)
0.92694973 0.52594833 0.10710340
0.85017724 0.23367335 0.42764285
0.13874257 0.44854778 0.19294837
0.09341072 0.28243239 0.33329728
0.81946242 0.33110883 0.02701786
0.95479500 0.42052272 0.51708757
0.08234615 0.33294910 0.13801197
0.19698544 0.40804578 0.38822334
0.82968359 0.54498776 0.52773045
0.77218007 0.24310294 0.88121295
0.06430386 0.50868830 0.65226742
0.01360194 0.20536556 0.75854820
0.90255170 0.30958992 0.59394815
0.86380728 0.44193260 0.95506633
0.14050542 0.32337398 0.73632257
0.09941344 0.43397020 0.82012297
0.42265637 0.46397112 0.12065371
0.36137004 0.28716837 0.42274015
0.68851237 0.48140864 0.20776083
0.63753740 0.31099018 0.34262709
0.32508602 0.31641178 0.01146493
0.43346197 0.43907554 0.51914375
0.56328905 0.34341490 0.14211628
0.69142571 0.43171716 0.40173822
0.31527232 0.55224256 0.54977713
0.27222485 0.23155261 0.86412480
0.60207265 0.51811594 0.66455564
0.53721369 0.20811816 0.75360197
0.39571487 0.32918884 0.62008866
0.36785311 0.42576899 0.92285802
0.66624598 0.32452935 0.72483356
0.62896290 0.43377046 0.81723225
0.65766428 0.70970992 0.62141522
0.68042796 0.72359010 0.56012311
0.45955213 0.58368797 0.66848517
position of ions in cartesian coordinates (Angst):
7.10330848 10.34177461 1.16070739
6.51499321 4.59474245 4.63447675
1.06319819 8.81983985 2.09103165
0.71581569 5.55349633 3.61202928
6.27962247 6.51062604 0.29279957
7.31668956 8.26878030 5.60381244
0.63102678 6.54681145 1.49567160
1.50951913 8.02344498 4.20727727
6.35794832 10.71614882 5.71915210
5.91729309 4.78015742 9.54993385
0.49276691 10.00238891 7.06879162
0.10423303 4.03812354 8.22058407
6.91634393 6.08749756 6.43677053
6.61944157 8.68976491 10.35030214
1.07670708 6.35853491 7.97971913
0.76181513 8.53319944 8.88788586
3.23885803 9.12311053 1.30755563
2.76921475 5.64662038 4.58134492
5.27613914 9.46598623 2.25155813
4.88551285 6.11503101 3.71313886
2.49116668 6.22163647 0.12424843
3.32166242 8.63358625 5.62609580
4.31654032 6.75260152 1.54015108
5.29846436 8.48889769 4.35374154
2.41596332 10.85880068 5.95807770
2.08608625 4.55304213 9.36474513
4.61374292 10.18776554 7.20196226
4.11672223 4.09224819 8.16698049
3.03240262 6.47287308 6.72006203
2.81889517 8.37193823 10.00125231
5.10550957 6.38125306 7.85520975
4.81980560 8.52927193 8.85655837
5.03974714 13.95509713 6.73443831
5.21418750 14.22802450 6.07019978
3.52159393 11.47711492 7.24454759
--------------------------------------------------------------------------------------------------------
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 655271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. 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 1362
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) : 0.6078261E+03 (-0.3898349E+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 = 8915.44923962
-Hartree energ DENC = -12198.16272512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29654537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00940961
eigenvalues EBANDS = -186.61253489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.82609284 eV
energy without entropy = 607.83550245 energy(sigma->0) = 607.82922938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.6945444E+03 (-0.6579398E+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 = 8915.44923962
-Hartree energ DENC = -12198.16272512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29654537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00976534
eigenvalues EBANDS = -881.15654974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.71827773 eV
energy without entropy = -86.70851239 energy(sigma->0) = -86.71502262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7545478E+02 (-0.7363460E+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 = 8915.44923962
-Hartree energ DENC = -12198.16272512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29654537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02819387
eigenvalues EBANDS = -956.59290558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.17306211 eV
energy without entropy = -162.14486824 energy(sigma->0) = -162.16366416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3169953E+01 (-0.3147578E+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 = 8915.44923962
-Hartree energ DENC = -12198.16272512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29654537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02986379
eigenvalues EBANDS = -959.76118877
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.34301521 eV
energy without entropy = -165.31315142 energy(sigma->0) = -165.33306062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1452889E+00 (-0.1452129E+00)
number of electron 136.0000021 magnetization 30.3036514
augmentation part -6.9919730 magnetization 27.0330066
Broyden mixing:
rms(total) = 0.25292E+01 rms(broyden)= 0.25290E+01
rms(prec ) = 0.26654E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12198.16272512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29654537
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.03001245
eigenvalues EBANDS = -959.90632903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.48830414 eV
energy without entropy = -165.45829168 energy(sigma->0) = -165.47829999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1069752E+05 (-0.1030189E+05)
number of electron 136.0000029 magnetization 30.1975585
augmentation part -6.6792197 magnetization 24.5825761
Broyden mixing:
rms(total) = 0.11275E+02 rms(broyden)= 0.11149E+02
rms(prec ) = 0.11755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0161
0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12305.70548238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.11421834
PAW double counting = 6205.53437781 -5645.92882924
entropy T*S EENTRO = 0.00169540
eigenvalues EBANDS = -11566.33617641
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10863.01160584 eV
energy without entropy = -10863.01330124 energy(sigma->0) = -10863.01217097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1074327E+05 (-0.6824390E+03)
number of electron 136.0000012 magnetization 27.7121599
augmentation part -6.9391044 magnetization 22.1720280
Broyden mixing:
rms(total) = 0.27637E+01 rms(broyden)= 0.24058E+01
rms(prec ) = 0.24371E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2441
0.4561 0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12301.70879423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.56881946
PAW double counting = 6369.71381955 -5809.93315759
entropy T*S EENTRO = 0.01925233
eigenvalues EBANDS = -835.80010723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.74077932 eV
energy without entropy = -119.76003165 energy(sigma->0) = -119.74719676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1851644E+02 (-0.9457166E+01)
number of electron 136.0000014 magnetization 22.6494922
augmentation part -7.0517548 magnetization 19.8873013
Broyden mixing:
rms(total) = 0.15364E+01 rms(broyden)= 0.15127E+01
rms(prec ) = 0.15489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
1.3078 0.0310 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12333.60821861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.15828053
PAW double counting = 8956.44625324 -8396.32699198
entropy T*S EENTRO = -0.02103375
eigenvalues EBANDS = -817.12597434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.25721865 eV
energy without entropy = -138.23618490 energy(sigma->0) = -138.25020740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2445810E+01 (-0.1439214E+01)
number of electron 136.0000015 magnetization 18.4994722
augmentation part -6.9890532 magnetization 15.9691283
Broyden mixing:
rms(total) = 0.90123E+00 rms(broyden)= 0.89962E+00
rms(prec ) = 0.92623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
1.8817 0.0310 0.7904 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12388.20710839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.49632217
PAW double counting = 12648.96646025 -12090.25668749
entropy T*S EENTRO = -0.02408019
eigenvalues EBANDS = -766.22231760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.70302828 eV
energy without entropy = -140.67894808 energy(sigma->0) = -140.69500155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1579852E+01 (-0.1443855E+02)
number of electron 136.0000014 magnetization 17.7592093
augmentation part -6.9832956 magnetization 15.6245620
Broyden mixing:
rms(total) = 0.90426E+00 rms(broyden)= 0.90408E+00
rms(prec ) = 0.93021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.8974 0.7758 0.0310 0.4697 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12426.29384461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.68016524
PAW double counting = 13893.07504897 -13343.54230308
entropy T*S EENTRO = -0.02193077
eigenvalues EBANDS = -717.19700853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.12317593 eV
energy without entropy = -139.10124516 energy(sigma->0) = -139.11586568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1214257E+01 (-0.3656971E+02)
number of electron 136.0000020 magnetization 17.0419506
augmentation part -6.9965160 magnetization 15.1277784
Broyden mixing:
rms(total) = 0.99751E+00 rms(broyden)= 0.99719E+00
rms(prec ) = 0.10447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
1.9460 0.7484 0.0310 0.4855 0.2563 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12428.03036191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.32399141
PAW double counting = 13970.32311383 -13422.00072087
entropy T*S EENTRO = -0.01975102
eigenvalues EBANDS = -714.82274846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.33743253 eV
energy without entropy = -140.31768151 energy(sigma->0) = -140.33084885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.5819391E+01 (-0.8225400E+01)
number of electron 136.0000012 magnetization 14.7070164
augmentation part -6.9707301 magnetization 13.3996062
Broyden mixing:
rms(total) = 0.84008E+00 rms(broyden)= 0.83951E+00
rms(prec ) = 0.86775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
1.9961 0.0310 0.6637 0.5423 0.4068 0.4068 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12430.81680740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.93196447
PAW double counting = 14058.33838601 -13499.23250252
entropy T*S EENTRO = -0.00708460
eigenvalues EBANDS = -728.04387799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.15682366 eV
energy without entropy = -146.14973906 energy(sigma->0) = -146.15446212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2399080E+01 (-0.3092971E+01)
number of electron 136.0000015 magnetization 8.8240882
augmentation part -6.9608244 magnetization 7.4913374
Broyden mixing:
rms(total) = 0.62884E+00 rms(broyden)= 0.62875E+00
rms(prec ) = 0.65042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.3897 1.4682 0.8164 0.0310 0.4490 0.3331 0.3331 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12438.28486139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.24667558
PAW double counting = 13997.41552439 -13439.32487586
entropy T*S EENTRO = -0.01172523
eigenvalues EBANDS = -720.64031733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.55590368 eV
energy without entropy = -148.54417845 energy(sigma->0) = -148.55199527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5601892E+01 (-0.3838049E+02)
number of electron 136.0000017 magnetization 7.1152191
augmentation part -6.9353211 magnetization 6.6934080
Broyden mixing:
rms(total) = 0.54184E+00 rms(broyden)= 0.54171E+00
rms(prec ) = 0.56419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
2.4317 1.6831 0.8169 0.0310 0.4237 0.4237 0.2990 0.2990 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12456.98942594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.59197605
PAW double counting = 13706.87005467 -13148.66632995
entropy T*S EENTRO = 0.00067744
eigenvalues EBANDS = -703.31782273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.15779524 eV
energy without entropy = -154.15847268 energy(sigma->0) = -154.15802106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7174957E+01 (-0.3712684E+01)
number of electron 136.0000015 magnetization 4.5442196
augmentation part -6.9239875 magnetization 4.3813228
Broyden mixing:
rms(total) = 0.53666E+00 rms(broyden)= 0.53655E+00
rms(prec ) = 0.55580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8338
3.0752 2.0511 0.8258 0.6199 0.6199 0.0310 0.4570 0.2568 0.2568 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12457.51579837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.56875815
PAW double counting = 13448.52451675 -12890.59331193
entropy T*S EENTRO = 0.00326178
eigenvalues EBANDS = -707.71969011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.33275273 eV
energy without entropy = -161.33601450 energy(sigma->0) = -161.33383999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5111271E+01 (-0.5141335E+00)
number of electron 136.0000015 magnetization 2.9715616
augmentation part -6.9084626 magnetization 3.0369167
Broyden mixing:
rms(total) = 0.48742E+00 rms(broyden)= 0.48741E+00
rms(prec ) = 0.50669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
4.0754 2.1176 0.8095 0.8095 0.7850 0.0310 0.4515 0.3949 0.2829 0.2829
0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12455.36804847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.35658633
PAW double counting = 13089.25716826 -12531.17908342
entropy T*S EENTRO = 0.02097748
eigenvalues EBANDS = -712.35547860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.44402377 eV
energy without entropy = -166.46500125 energy(sigma->0) = -166.45101626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3769362E+01 (-0.3052042E+00)
number of electron 136.0000014 magnetization 1.8645670
augmentation part -6.9016770 magnetization 1.9216155
Broyden mixing:
rms(total) = 0.47196E+00 rms(broyden)= 0.47194E+00
rms(prec ) = 0.49155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
4.9347 2.2632 1.3239 1.3239 0.7223 0.0310 0.5246 0.5246 0.4744 0.2715
0.2715 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12450.99867970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.26051332
PAW double counting = 12894.02635227 -12336.01528277
entropy T*S EENTRO = 0.02803118
eigenvalues EBANDS = -718.53032088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.21338590 eV
energy without entropy = -170.24141707 energy(sigma->0) = -170.22272962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2860484E+01 (-0.2265526E+00)
number of electron 136.0000015 magnetization 1.1870550
augmentation part -6.9020116 magnetization 1.1544815
Broyden mixing:
rms(total) = 0.35954E+00 rms(broyden)= 0.35952E+00
rms(prec ) = 0.38455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
5.9144 2.3039 1.3276 1.3276 0.7643 0.7643 0.0310 0.6221 0.4762 0.4762
0.2727 0.2727 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12439.13709296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.19417355
PAW double counting = 12697.30708293 -12139.16041074
entropy T*S EENTRO = 0.02691103
eigenvalues EBANDS = -731.45321419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.07387016 eV
energy without entropy = -173.10078119 energy(sigma->0) = -173.08284050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5338227E+00 (-0.6608114E-01)
number of electron 136.0000014 magnetization 0.8283770
augmentation part -6.9022666 magnetization 0.7968490
Broyden mixing:
rms(total) = 0.31078E+00 rms(broyden)= 0.31077E+00
rms(prec ) = 0.33376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
6.0959 2.2871 2.2871 1.1595 0.8752 0.8228 0.8228 0.0310 0.5095 0.5095
0.4770 0.2725 0.2725 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12432.89882985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.93573858
PAW double counting = 12615.18122491 -12057.15357361
entropy T*S EENTRO = 0.02667470
eigenvalues EBANDS = -737.36447771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60769282 eV
energy without entropy = -173.63436752 energy(sigma->0) = -173.61658439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2199963E+01 (-0.1854854E+00)
number of electron 136.0000015 magnetization 0.7108649
augmentation part -6.9039512 magnetization 0.6822775
Broyden mixing:
rms(total) = 0.37455E+00 rms(broyden)= 0.37448E+00
rms(prec ) = 0.40000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
6.1553 2.2660 2.2660 1.3692 0.8517 0.8062 0.8062 0.0310 0.5294 0.5294
0.4804 0.2724 0.2724 0.1449 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12423.70437236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56980611
PAW double counting = 12627.28327488 -12069.30995123
entropy T*S EENTRO = 0.02704579
eigenvalues EBANDS = -748.07087383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.80765554 eV
energy without entropy = -175.83470133 energy(sigma->0) = -175.81667080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5612636E+04 (-0.5166172E+04)
number of electron 136.0000052 magnetization 0.6937602
augmentation part -6.7147322 magnetization -5.7152974
Broyden mixing:
rms(total) = 0.80433E+01 rms(broyden)= 0.79484E+01
rms(prec ) = 0.82334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
6.2122 2.2868 2.2868 1.3192 0.8611 0.7910 0.7910 0.0310 0.5310 0.5310
0.4755 0.1449 0.2723 0.2723 0.2498 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12421.96340898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69096747
PAW double counting = 12627.79061509 -12069.02445632
entropy T*S EENTRO = 0.00656499
eigenvalues EBANDS = -6363.09906953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5788.44369491 eV
energy without entropy = -5788.45025989 energy(sigma->0) = -5788.44588324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5631198E+04 (-0.5755604E+03)
number of electron 136.0000015 magnetization 0.8064849
augmentation part -6.8042829 magnetization -1.0694293
Broyden mixing:
rms(total) = 0.12137E+01 rms(broyden)= 0.71300E+00
rms(prec ) = 0.73164E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
6.2071 2.3021 2.3021 1.2988 0.8574 0.8574 0.7215 0.5340 0.5340 0.4821
0.0310 0.2723 0.2723 0.1449 0.2511 0.0171 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12421.88648618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.88599357
PAW double counting = 12644.56513717 -12086.68071399
entropy T*S EENTRO = -0.01298682
eigenvalues EBANDS = -734.88199879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.24601487 eV
energy without entropy = -157.23302805 energy(sigma->0) = -157.24168593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1001383E+02 (-0.1007313E+02)
number of electron 136.0000013 magnetization 0.5109365
augmentation part -6.9063354 magnetization 0.4744356
Broyden mixing:
rms(total) = 0.41656E+00 rms(broyden)= 0.36589E+00
rms(prec ) = 0.38353E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
6.2980 2.4293 2.4293 1.1351 1.1351 0.8059 0.6246 0.6246 0.4691 0.4691
0.0310 0.2727 0.2727 0.1449 0.2546 0.2546 0.0052 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12420.72343827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41240207
PAW double counting = 12801.00655098 -12245.21080614
entropy T*S EENTRO = 0.02926375
eigenvalues EBANDS = -740.48604338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.25984780 eV
energy without entropy = -167.28911155 energy(sigma->0) = -167.26960238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7171788E+01 (-0.3139840E+01)
number of electron 136.0000015 magnetization 0.4031125
augmentation part -6.9105834 magnetization 0.3784407
Broyden mixing:
rms(total) = 0.26389E+00 rms(broyden)= 0.26059E+00
rms(prec ) = 0.28230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
6.5767 2.7325 2.7325 1.1193 0.9723 0.9723 0.8330 0.6189 0.6189 0.0310
0.3849 0.3849 0.4459 0.3961 0.2728 0.2728 0.1449 0.0052 0.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12417.61005022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82561088
PAW double counting = 12908.33468162 -12350.46673890
entropy T*S EENTRO = 0.02717700
eigenvalues EBANDS = -752.42812197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.43163603 eV
energy without entropy = -174.45881303 energy(sigma->0) = -174.44069503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1585877E+00 (-0.1358085E+00)
number of electron 136.0000015 magnetization 0.3895492
augmentation part -6.9086752 magnetization 0.3765022
Broyden mixing:
rms(total) = 0.27032E+00 rms(broyden)= 0.27014E+00
rms(prec ) = 0.29108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
6.6408 2.9371 2.9371 1.2786 1.2786 0.9154 0.9154 0.6532 0.6532 0.0310
0.5167 0.4553 0.4553 0.3517 0.3517 0.2728 0.2728 0.1449 0.0052 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12414.82606367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95597661
PAW double counting = 12852.08873550 -12294.06270359
entropy T*S EENTRO = 0.02693005
eigenvalues EBANDS = -755.39817273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.59022373 eV
energy without entropy = -174.61715378 energy(sigma->0) = -174.59920042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1070004E+01 (-0.5634541E-01)
number of electron 136.0000014 magnetization 0.3614248
augmentation part -6.9106712 magnetization 0.3512204
Broyden mixing:
rms(total) = 0.26909E+00 rms(broyden)= 0.26907E+00
rms(prec ) = 0.29009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
6.6975 2.9803 2.9803 1.2935 1.2935 0.8966 0.8966 0.6311 0.6311 0.0310
0.4570 0.4570 0.4456 0.4456 0.3822 0.3822 0.2728 0.2728 0.1449 0.0052
0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12413.97297880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98838868
PAW double counting = 12845.51377437 -12287.49777990
entropy T*S EENTRO = 0.02684765
eigenvalues EBANDS = -757.27872970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.66022775 eV
energy without entropy = -175.68707540 energy(sigma->0) = -175.66917696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1779461E+01 (-0.1593116E+00)
number of electron 136.0000014 magnetization 0.3672271
augmentation part -6.9092553 magnetization 0.3540461
Broyden mixing:
rms(total) = 0.34718E+00 rms(broyden)= 0.34712E+00
rms(prec ) = 0.36838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
6.6957 2.9811 2.9811 1.2851 1.2851 0.9082 0.9082 0.6537 0.6537 0.0310
0.4041 0.4041 0.4454 0.4454 0.4116 0.4116 0.2728 0.2728 0.1449 0.0052
0.0718 0.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12413.84679363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99579735
PAW double counting = 12820.74056441 -12263.00843615
entropy T*S EENTRO = 0.02686331
eigenvalues EBANDS = -758.89311707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.43968916 eV
energy without entropy = -177.46655247 energy(sigma->0) = -177.44864360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9719875E+04 (-0.9112970E+04)
number of electron 136.0000054 magnetization 0.3768726
augmentation part -6.6761250 magnetization -8.3469444
Broyden mixing:
rms(total) = 0.90464E+01 rms(broyden)= 0.89482E+01
rms(prec ) = 0.92464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
6.6970 2.9848 2.9848 1.2789 1.2789 0.9150 0.9150 0.6497 0.6497 0.4050
0.4050 0.4413 0.4413 0.4174 0.4174 0.2728 0.2728 0.0310 0.1449 0.0052
0.0010 0.0784 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12414.00295733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99840794
PAW double counting = 12820.53569637 -12262.06803379
entropy T*S EENTRO = 0.00379854
eigenvalues EBANDS = -10479.32218774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9897.31506456 eV
energy without entropy = -9897.31886311 energy(sigma->0) = -9897.31633075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9734905E+04 (-0.4996481E+03)
number of electron 136.0000015 magnetization 1.0760208
augmentation part -6.7873200 magnetization -3.3335238
Broyden mixing:
rms(total) = 0.14287E+01 rms(broyden)= 0.95982E+00
rms(prec ) = 0.99290E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
6.6828 2.9915 2.9915 1.2764 1.2764 0.9142 0.9142 0.6545 0.6545 0.4024
0.4024 0.4347 0.4347 0.4280 0.4280 0.2728 0.2728 0.1449 0.0310 0.0897
0.0760 0.0039 0.0039 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12414.29856912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.47130049
PAW double counting = 12822.81305652 -12265.10917018
entropy T*S EENTRO = 0.01397986
eigenvalues EBANDS = -747.89492377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.40989987 eV
energy without entropy = -162.42387973 energy(sigma->0) = -162.41455982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9170579E+01 (-0.1008858E+02)
number of electron 136.0000015 magnetization 0.4835572
augmentation part -6.8852735 magnetization 0.4703042
Broyden mixing:
rms(total) = 0.35979E+00 rms(broyden)= 0.29038E+00
rms(prec ) = 0.31335E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
6.6882 3.0233 3.0233 1.3325 1.3325 0.8706 0.8706 0.6837 0.6837 0.4455
0.4455 0.3912 0.3912 0.3645 0.3645 0.2728 0.2728 0.0310 0.1449 0.2455
0.0884 0.0884 0.0052 0.0030 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12416.04595664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55592182
PAW double counting = 13000.44179701 -12443.06771514
entropy T*S EENTRO = 0.02224967
eigenvalues EBANDS = -750.91195943
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.58047904 eV
energy without entropy = -171.60272870 energy(sigma->0) = -171.58789559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3316348E+01 (-0.1670899E+01)
number of electron 136.0000015 magnetization 0.5429920
augmentation part -6.9131930 magnetization 0.5325837
Broyden mixing:
rms(total) = 0.25729E+00 rms(broyden)= 0.25330E+00
rms(prec ) = 0.27146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
6.5483 3.1519 3.1519 1.2847 1.2847 0.9315 0.9315 0.7322 0.7322 0.5310
0.5310 0.3965 0.3965 0.4553 0.4553 0.4451 0.3598 0.2728 0.2728 0.0310
0.1449 0.1047 0.1047 0.0052 0.0030 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12413.25668406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98623572
PAW double counting = 13009.04970107 -12451.39611150
entropy T*S EENTRO = 0.02653957
eigenvalues EBANDS = -756.87106352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.89682686 eV
energy without entropy = -174.92336643 energy(sigma->0) = -174.90567338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2048511E+01 (-0.4537050E+00)
number of electron 136.0000013 magnetization 0.5341464
augmentation part -6.9103864 magnetization 0.5158682
Broyden mixing:
rms(total) = 0.36419E+00 rms(broyden)= 0.36373E+00
rms(prec ) = 0.38062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
6.5854 3.1547 3.1547 1.2875 1.2875 0.9424 0.9424 0.7283 0.7283 0.5025
0.5025 0.4870 0.4870 0.4570 0.3814 0.3814 0.3324 0.2727 0.2727 0.1655
0.0310 0.1449 0.1044 0.1044 0.0052 0.0030 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12412.17795963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05831885
PAW double counting = 12975.40596128 -12417.59363776
entropy T*S EENTRO = 0.02674426
eigenvalues EBANDS = -760.08515495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.94533833 eV
energy without entropy = -176.97208259 energy(sigma->0) = -176.95425309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2605100E+01 (-0.4437451E+00)
number of electron 136.0000015 magnetization 0.5486005
augmentation part -6.9149613 magnetization 0.5353095
Broyden mixing:
rms(total) = 0.23425E+00 rms(broyden)= 0.23413E+00
rms(prec ) = 0.25111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
6.2555 3.7288 2.8233 1.2795 1.2795 1.2408 0.9367 0.9367 0.7815 0.7815
0.6222 0.4313 0.4313 0.4881 0.4881 0.4646 0.3511 0.3511 0.2728 0.2728
0.0310 0.1449 0.1029 0.1029 0.0052 0.0030 0.2027 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8915.44923962
-Hartree energ DENC = -12411.88350719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07211059
PAW double counting = 12978.56604218 -12420.90632594
entropy T*S EENTRO = 0.02669995
eigenvalues EBANDS = -757.60806410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.34023839 eV
energy without entropy = -174.36693834 energy(sigma->0) = -174.34913837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------