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 02:52:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.931 0.529 0.109- 19 2.31 14 2.39 3 2.43
2 0.851 0.233 0.427- 4 2.34 13 2.38 20 2.43
3 0.137 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.094 0.283 0.333- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.818 0.334 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.422 0.517- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.63
7 0.082 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.200 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.66
9 0.830 0.546 0.521- 11 2.36 27 2.36 6 2.63
10 0.772 0.244 0.883- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.060 0.511 0.652- 16 2.36 9 2.36 6 2.42 25 2.43
12 0.013 0.206 0.761- 26 2.34 10 2.40 15 2.53
13 0.903 0.310 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.53
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.423 0.461 0.121- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.364 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.690 0.485 0.209- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.340- 23 2.35 18 2.35 24 2.40 2 2.43
21 0.325 0.318 0.009- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.436 0.438 0.522- 24 2.38 8 2.38 29 2.44 27 2.47 25 2.49
23 0.561 0.347 0.141- 5 2.34 20 2.35 21 2.38 17 2.48
24 0.692 0.429 0.400- 19 2.34 22 2.38 6 2.39 20 2.40
25 0.319 0.555 0.553- 35 1.75 11 2.43 22 2.49 27 2.54
26 0.274 0.232 0.864- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.600 0.517 0.657- 35 1.68 32 2.35 9 2.36 22 2.47 25 2.54
28 0.538 0.210 0.751- 10 2.39 26 2.41 31 2.52
29 0.398 0.328 0.625- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.368 0.427 0.919- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.672 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.52
32 0.632 0.437 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.658 0.694 0.625- 34 0.75
34 0.665 0.707 0.561- 33 0.75
35 0.453 0.580 0.675- 27 1.68 25 1.75
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)
0.930825780 0.528786190 0.108877230
0.850526730 0.233158930 0.427110900
0.136885700 0.448277830 0.195630290
0.094074110 0.282689570 0.332509840
0.817888050 0.333812760 0.026353950
0.956311410 0.421714410 0.517117590
0.081628940 0.333821690 0.136702030
0.199742490 0.407302440 0.390491800
0.829976320 0.545838990 0.521269940
0.771579170 0.244483620 0.882770870
0.059533990 0.510872170 0.652128020
0.013327840 0.205767160 0.761364200
0.902628500 0.310416260 0.592066590
0.864805930 0.444771830 0.956048110
0.137502960 0.323957820 0.736576760
0.097730980 0.435293080 0.818674120
0.423430240 0.460545290 0.121334460
0.363726030 0.292758160 0.421147240
0.689595270 0.484807060 0.209135620
0.643077160 0.313384900 0.340374140
0.324910170 0.317885120 0.009187810
0.435576210 0.438147700 0.522154060
0.561337980 0.346964190 0.140943170
0.692181040 0.429339370 0.400202010
0.319255430 0.555188240 0.552569310
0.273858430 0.231965140 0.863982540
0.599621320 0.517054770 0.656502350
0.538240790 0.210140060 0.751101760
0.397547380 0.328399950 0.624691920
0.368078730 0.426951990 0.919038660
0.671741450 0.326705640 0.727609720
0.632066720 0.436634050 0.815420120
0.658081770 0.693698430 0.624832020
0.664919780 0.707429780 0.560794130
0.453245490 0.579707560 0.675178980
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93082578 0.52878619 0.10887723
0.85052673 0.23315893 0.42711090
0.13688570 0.44827783 0.19563029
0.09407411 0.28268957 0.33250984
0.81788805 0.33381276 0.02635395
0.95631141 0.42171441 0.51711759
0.08162894 0.33382169 0.13670203
0.19974249 0.40730244 0.39049180
0.82997632 0.54583899 0.52126994
0.77157917 0.24448362 0.88277087
0.05953399 0.51087217 0.65212802
0.01332784 0.20576716 0.76136420
0.90262850 0.31041626 0.59206659
0.86480593 0.44477183 0.95604811
0.13750296 0.32395782 0.73657676
0.09773098 0.43529308 0.81867412
0.42343024 0.46054529 0.12133446
0.36372603 0.29275816 0.42114724
0.68959527 0.48480706 0.20913562
0.64307716 0.31338490 0.34037414
0.32491017 0.31788512 0.00918781
0.43557621 0.43814770 0.52215406
0.56133798 0.34696419 0.14094317
0.69218104 0.42933937 0.40020201
0.31925543 0.55518824 0.55256931
0.27385843 0.23196514 0.86398254
0.59962132 0.51705477 0.65650235
0.53824079 0.21014006 0.75110176
0.39754738 0.32839995 0.62469192
0.36807873 0.42695199 0.91903866
0.67174145 0.32670564 0.72760972
0.63206672 0.43663405 0.81542012
0.65808177 0.69369843 0.62483202
0.66491978 0.70742978 0.56079413
0.45324549 0.57970756 0.67517898
position of ions in cartesian coordinates (Angst):
7.13301103 10.39757573 1.17993085
6.51767138 4.58462736 4.62871187
1.04896881 8.81453180 2.12009632
0.72089931 5.55855328 3.60349559
6.26755792 6.56379368 0.28560461
7.32830997 8.29221262 5.60413777
0.62553073 6.56396927 1.48147544
1.53064668 8.00882861 4.23186116
6.36019154 10.73288664 5.64913787
5.91268834 4.80730587 9.56681744
0.45621492 10.04533057 7.06728091
0.10213257 4.04602024 8.25110179
6.91693246 6.10374596 6.41637957
6.62709432 8.74559297 10.36094194
1.05369893 6.37001501 7.98247386
0.74892227 8.55921136 8.87218429
3.24478827 9.05574809 1.31493309
2.78726894 5.75653298 4.56408214
5.28443751 9.53280970 2.26645709
4.92796458 6.16211863 3.68872305
2.48981912 6.25060690 0.09957069
3.33786405 8.61534204 5.65871931
4.30158907 6.82239156 1.52743778
5.30425253 8.44214297 4.33709323
2.44648629 10.91672188 5.98833728
2.09860453 4.56115374 9.36320342
4.59495814 10.16689965 7.11468666
4.12459300 4.13200501 8.13988506
3.04644533 6.45736106 6.76994876
2.82062412 8.39519967 9.95986091
5.14762191 6.42404567 7.88529571
4.84359048 8.58557899 8.83691985
5.04294641 13.64026160 6.77146706
5.09534677 13.91026251 6.07747179
3.47326551 11.39884772 7.31709015
--------------------------------------------------------------------------------------------------------
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 254504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1467 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5992097E+03 (-0.3891621E+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 = 9013.86589405
-Hartree energ DENC = -12294.88011397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10571108
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00758103
eigenvalues EBANDS = -197.12082683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.20972934 eV
energy without entropy = 599.21731037 energy(sigma->0) = 599.21225635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6882057E+03 (-0.6538482E+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 = 9013.86589405
-Hartree energ DENC = -12294.88011397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10571108
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00388769
eigenvalues EBANDS = -885.33022594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99597644 eV
energy without entropy = -88.99208875 energy(sigma->0) = -88.99468054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.7354687E+02 (-0.7175779E+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 = 9013.86589405
-Hartree energ DENC = -12294.88011397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10571108
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02544688
eigenvalues EBANDS = -958.85553941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.54284910 eV
energy without entropy = -162.51740222 energy(sigma->0) = -162.53436681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.3002051E+01 (-0.2983846E+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 = 9013.86589405
-Hartree energ DENC = -12294.88011397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10571108
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02687245
eigenvalues EBANDS = -961.85616453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.54489978 eV
energy without entropy = -165.51802733 energy(sigma->0) = -165.53594230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1519040E+00 (-0.1518211E+00)
number of electron 136.0000023 magnetization 30.2944871
augmentation part -6.9887150 magnetization 27.0860004
Broyden mixing:
rms(total) = 0.25364E+01 rms(broyden)= 0.25363E+01
rms(prec ) = 0.26740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12294.88011397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.10571108
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02688769
eigenvalues EBANDS = -962.00805325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.69680375 eV
energy without entropy = -165.66991606 energy(sigma->0) = -165.68784118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) : 0.2779429E+02 (-0.7091225E+01)
number of electron 136.0000020 magnetization 24.6830525
augmentation part -7.0246558 magnetization 21.1472790
Broyden mixing:
rms(total) = 0.15791E+01 rms(broyden)= 0.15791E+01
rms(prec ) = 0.16662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
1.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12402.39255553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.92783021
PAW double counting = 6208.20172373 -5649.36975284
entropy T*S EENTRO = -0.01468540
eigenvalues EBANDS = -842.35309318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.90251169 eV
energy without entropy = -137.88782629 energy(sigma->0) = -137.89761655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3626862E+03 (-0.1303866E+03)
number of electron 136.0000046 magnetization 24.3291268
augmentation part -7.1019202 magnetization 24.2725259
Broyden mixing:
rms(total) = 0.49898E+01 rms(broyden)= 0.48873E+01
rms(prec ) = 0.51795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5508
1.0461 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12498.56574367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.10308052
PAW double counting = 10009.51524852 -9451.29790531
entropy T*S EENTRO = 0.00157062
eigenvalues EBANDS = -1113.09246675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.58869536 eV
energy without entropy = -500.59026598 energy(sigma->0) = -500.58921890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3571599E+03 (-0.2573229E+03)
number of electron 136.0000004 magnetization 23.0965700
augmentation part -7.0085343 magnetization 19.6133424
Broyden mixing:
rms(total) = 0.17952E+01 rms(broyden)= 0.15953E+01
rms(prec ) = 0.17228E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
1.1660 0.4820 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12496.17768576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.42899842
PAW double counting = 10147.61945744 -9588.99859127
entropy T*S EENTRO = -0.03589390
eigenvalues EBANDS = -763.36074404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.42877421 eV
energy without entropy = -143.39288031 energy(sigma->0) = -143.41680958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.9438008E+01 (-0.3202192E+02)
number of electron 136.0000015 magnetization 18.9457712
augmentation part -7.1193962 magnetization 15.7243724
Broyden mixing:
rms(total) = 0.97217E+00 rms(broyden)= 0.95909E+00
rms(prec ) = 0.10190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
1.7220 0.7737 0.2876 0.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12493.24225823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.72833984
PAW double counting = 10682.81921945 -10124.35558437
entropy T*S EENTRO = -0.00137755
eigenvalues EBANDS = -753.43610708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.99076588 eV
energy without entropy = -133.98938833 energy(sigma->0) = -133.99030669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.1149551E+02 (-0.4252569E+01)
number of electron 136.0000013 magnetization 16.3835704
augmentation part -6.9809073 magnetization 14.5479213
Broyden mixing:
rms(total) = 0.88900E+00 rms(broyden)= 0.88784E+00
rms(prec ) = 0.91810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
2.0019 0.8095 0.5195 0.0855 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12529.20745358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.44745228
PAW double counting = 12483.38054348 -11925.56087228
entropy T*S EENTRO = -0.02702731
eigenvalues EBANDS = -726.57769832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.48627854 eV
energy without entropy = -145.45925124 energy(sigma->0) = -145.47726944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.2383197E+01 (-0.9994611E+00)
number of electron 136.0000014 magnetization 14.1846807
augmentation part -6.9186731 magnetization 12.8182106
Broyden mixing:
rms(total) = 0.75974E+00 rms(broyden)= 0.75960E+00
rms(prec ) = 0.79270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
2.2002 0.7365 0.6930 0.6930 0.0854 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12543.66626557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.62566196
PAW double counting = 13066.14206844 -12507.76023422
entropy T*S EENTRO = -0.01409716
eigenvalues EBANDS = -714.89896651
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.86947524 eV
energy without entropy = -147.85537808 energy(sigma->0) = -147.86477618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.3703711E+01 (-0.1800900E+00)
number of electron 136.0000014 magnetization 8.8919650
augmentation part -6.9204967 magnetization 7.8757600
Broyden mixing:
rms(total) = 0.62307E+00 rms(broyden)= 0.62305E+00
rms(prec ) = 0.65024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
2.6447 1.1050 1.1050 0.8621 0.0854 0.2774 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12556.65266085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.11733412
PAW double counting = 13417.16572305 -12860.25511199
entropy T*S EENTRO = -0.00027386
eigenvalues EBANDS = -702.66721059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.57318661 eV
energy without entropy = -151.57291275 energy(sigma->0) = -151.57309532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.7038614E+01 (-0.6693034E+00)
number of electron 136.0000014 magnetization 5.5593009
augmentation part -6.9304824 magnetization 5.1971596
Broyden mixing:
rms(total) = 0.39177E+00 rms(broyden)= 0.39172E+00
rms(prec ) = 0.41468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
3.1981 1.7941 0.8876 0.8876 0.0854 0.2775 0.7765 0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12569.63044337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.00581662
PAW double counting = 13673.83127736 -13116.00760904
entropy T*S EENTRO = -0.00179947
eigenvalues EBANDS = -693.75109082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.61180023 eV
energy without entropy = -158.61000076 energy(sigma->0) = -158.61120041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.3640934E+01 (-0.8669090E+00)
number of electron 136.0000015 magnetization 4.6957740
augmentation part -6.9258565 magnetization 4.7315380
Broyden mixing:
rms(total) = 0.33342E+00 rms(broyden)= 0.33329E+00
rms(prec ) = 0.35061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
3.4001 2.2222 0.9545 0.9545 0.0854 0.7891 0.2776 0.5840 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12566.27966207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.54524821
PAW double counting = 13491.41071915 -12934.03160826
entropy T*S EENTRO = 0.01593726
eigenvalues EBANDS = -696.77655335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.25273374 eV
energy without entropy = -162.26867100 energy(sigma->0) = -162.25804616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.3441432E+04 (-0.3222446E+04)
number of electron 136.0000079 magnetization 4.7249855
augmentation part -6.7069258 magnetization 3.7255497
Broyden mixing:
rms(total) = 0.97293E+01 rms(broyden)= 0.95990E+01
rms(prec ) = 0.10361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
3.4581 2.1400 0.9649 0.9649 0.0854 0.7829 0.2776 0.5588 0.5360 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12556.80311832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.35522458
PAW double counting = 13262.04159812 -12693.22353251
entropy T*S EENTRO = -0.03120138
eigenvalues EBANDS = -4157.26659969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3603.68439662 eV
energy without entropy = -3603.65319524 energy(sigma->0) = -3603.67399616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.3444732E+04 (-0.8736363E+03)
number of electron 136.0000016 magnetization 4.6669667
augmentation part -6.8320102 magnetization 4.7214307
Broyden mixing:
rms(total) = 0.13766E+01 rms(broyden)= 0.53052E+00
rms(prec ) = 0.55057E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
3.6781 1.8968 0.9826 0.9826 0.6701 0.6701 0.5026 0.2777 0.0854 0.1458
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12557.71719441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.92203665
PAW double counting = 13267.84659273 -12710.15670296
entropy T*S EENTRO = 0.02000888
eigenvalues EBANDS = -703.97694438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.95259504 eV
energy without entropy = -158.97260392 energy(sigma->0) = -158.95926467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.9449091E+01 (-0.3417727E+01)
number of electron 136.0000014 magnetization 4.3030014
augmentation part -6.8970633 magnetization 4.3899295
Broyden mixing:
rms(total) = 0.43593E+00 rms(broyden)= 0.34969E+00
rms(prec ) = 0.37384E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
3.5586 1.8992 1.1202 1.1202 0.6352 0.6352 0.6344 0.0854 0.2773 0.3298
0.3298 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12557.25912249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.00550140
PAW double counting = 13615.78063097 -13057.24212716
entropy T*S EENTRO = 0.02430463
eigenvalues EBANDS = -711.65355232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.40168602 eV
energy without entropy = -168.42599065 energy(sigma->0) = -168.40978757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2298
total energy-change (2. order) : 0.5484103E+00 (-0.3786992E+00)
number of electron 136.0000015 magnetization 2.1313497
augmentation part -6.8955742 magnetization 2.2061281
Broyden mixing:
rms(total) = 0.27734E+00 rms(broyden)= 0.27295E+00
rms(prec ) = 0.28870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
4.0685 2.8742 1.1140 1.1140 0.8350 0.8350 0.8063 0.5800 0.0854 0.2774
0.3101 0.3101 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12548.05815039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.70983867
PAW double counting = 13315.69538084 -12757.89459026
entropy T*S EENTRO = 0.02728166
eigenvalues EBANDS = -717.86704065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.85327575 eV
energy without entropy = -167.88055740 energy(sigma->0) = -167.86236963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2901083E+00 (-0.3230975E+01)
number of electron 136.0000016 magnetization 2.0093131
augmentation part -6.9087076 magnetization 1.9928702
Broyden mixing:
rms(total) = 0.33655E+00 rms(broyden)= 0.33636E+00
rms(prec ) = 0.34172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
4.6135 2.9920 1.0617 1.0617 0.9460 0.8768 0.6729 0.5729 0.0854 0.2774
0.3264 0.3264 0.1932 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12532.30651149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.05210011
PAW double counting = 12864.06544518 -12305.81052461
entropy T*S EENTRO = 0.02341504
eigenvalues EBANDS = -732.01678979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.14338403 eV
energy without entropy = -168.16679907 energy(sigma->0) = -168.15118905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.3696865E+01 (-0.1724500E+01)
number of electron 136.0000015 magnetization 1.1141590
augmentation part -6.9102307 magnetization 1.0931161
Broyden mixing:
rms(total) = 0.22151E+00 rms(broyden)= 0.22125E+00
rms(prec ) = 0.23580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
5.5462 2.7030 1.0262 1.0262 1.1384 1.1384 0.6643 0.6643 0.5542 0.0854
0.2774 0.3180 0.3180 0.1644 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12529.48256823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.25794818
PAW double counting = 12843.59530935 -12285.35955388
entropy T*S EENTRO = 0.02324262
eigenvalues EBANDS = -738.31241243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.84024901 eV
energy without entropy = -171.86349163 energy(sigma->0) = -171.84799655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1550737E+01 (-0.1284288E+00)
number of electron 136.0000014 magnetization 0.7137032
augmentation part -6.9058992 magnetization 0.6916715
Broyden mixing:
rms(total) = 0.24557E+00 rms(broyden)= 0.24553E+00
rms(prec ) = 0.26381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
6.1253 2.3728 1.5237 1.5237 0.9647 0.9647 0.7411 0.7411 0.6000 0.5277
0.0854 0.2774 0.3193 0.3193 0.1660 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12524.11780072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.90046714
PAW double counting = 12840.53266878 -12282.21395061
entropy T*S EENTRO = 0.02494419
eigenvalues EBANDS = -744.67006223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.39098598 eV
energy without entropy = -173.41593017 energy(sigma->0) = -173.39930071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.3224253E+01 (-0.4381591E+00)
number of electron 136.0000012 magnetization 0.7056178
augmentation part -6.8940698 magnetization 0.6948384
Broyden mixing:
rms(total) = 0.44106E+00 rms(broyden)= 0.44088E+00
rms(prec ) = 0.47223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
6.1211 2.3708 1.5329 1.5329 0.9618 0.9618 0.7436 0.7436 0.5991 0.5231
0.0854 0.2774 0.3198 0.3198 0.1660 0.0277 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12520.97884963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.17779944
PAW double counting = 12822.21527006 -12263.47191911
entropy T*S EENTRO = 0.02538270
eigenvalues EBANDS = -751.18100551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.61523919 eV
energy without entropy = -176.64062189 energy(sigma->0) = -176.62370009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.1378506E+05 (-0.1270242E+05)
number of electron 136.0000036 magnetization 0.7208355
augmentation part -6.6377179 magnetization -14.0888745
Broyden mixing:
rms(total) = 0.96848E+01 rms(broyden)= 0.96036E+01
rms(prec ) = 0.98460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
6.1407 2.3764 1.6030 1.6030 0.9636 0.9636 0.7284 0.7284 0.5646 0.4959
0.2774 0.3243 0.3243 0.0854 0.1620 0.1162 0.0030 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12520.99653476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.17570340
PAW double counting = 12819.74952409 -12261.37379609
entropy T*S EENTRO = -0.01618599
eigenvalues EBANDS = -14535.81795898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13961.67697339 eV
energy without entropy = -13961.66078739 energy(sigma->0) = -13961.67157805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1382329E+05 (-0.6019393E+03)
number of electron 136.0000015 magnetization 1.0995547
augmentation part -6.7384230 magnetization -8.4382192
Broyden mixing:
rms(total) = 0.16338E+01 rms(broyden)= 0.12950E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
6.1088 2.3921 1.5844 1.5844 0.9761 0.9761 0.7324 0.7324 0.5489 0.4952
0.2774 0.3251 0.3251 0.0854 0.1623 0.1189 0.0022 0.0022 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12521.40111552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.46274081
PAW double counting = 12819.43196040 -12261.11328516
entropy T*S EENTRO = 0.00471347
eigenvalues EBANDS = -715.79797268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.38475855 eV
energy without entropy = -138.38947202 energy(sigma->0) = -138.38632971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.2546336E+02 (-0.1836232E+02)
number of electron 136.0000016 magnetization 0.5661306
augmentation part -6.8532554 magnetization 0.0160903
Broyden mixing:
rms(total) = 0.44066E+00 rms(broyden)= 0.39527E+00
rms(prec ) = 0.40435E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
6.1599 2.3393 1.5944 1.5944 0.9751 0.9751 0.7362 0.7362 0.5362 0.4969
0.2773 0.3266 0.3266 0.0854 0.1573 0.1573 0.0204 0.0204 0.0018 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12520.90024478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.85814665
PAW double counting = 12850.50395046 -12292.33661678
entropy T*S EENTRO = 0.00281023
eigenvalues EBANDS = -738.21354850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.84811428 eV
energy without entropy = -163.85092451 energy(sigma->0) = -163.84905102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.9618582E+01 (-0.6092158E+01)
number of electron 136.0000014 magnetization 0.5162172
augmentation part -6.8945384 magnetization 0.4650530
Broyden mixing:
rms(total) = 0.26909E+00 rms(broyden)= 0.26460E+00
rms(prec ) = 0.27841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
6.3905 2.2255 2.2255 1.2877 1.0605 1.0605 0.7041 0.6473 0.6473 0.5094
0.4230 0.4230 0.2774 0.3147 0.3147 0.0854 0.1758 0.0366 0.0366 0.0030
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12519.49889758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.20617092
PAW double counting = 13022.94781545 -12464.70198240
entropy T*S EENTRO = 0.02480800
eigenvalues EBANDS = -748.98595027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.46669598 eV
energy without entropy = -173.49150398 energy(sigma->0) = -173.47496531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.2414789E+00 (-0.3084459E+00)
number of electron 136.0000014 magnetization 0.5629427
augmentation part -6.9015318 magnetization 0.5395506
Broyden mixing:
rms(total) = 0.23106E+00 rms(broyden)= 0.23090E+00
rms(prec ) = 0.24649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
6.5315 2.1680 2.1680 1.6103 0.9780 0.9780 0.8529 0.7186 0.7186 0.6705
0.5481 0.4045 0.4045 0.2774 0.3207 0.3207 0.0854 0.1746 0.0360 0.0360
0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12513.07219547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55377836
PAW double counting = 12991.21757030 -12432.90231877
entropy T*S EENTRO = 0.02562865
eigenvalues EBANDS = -755.37676298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.70817491 eV
energy without entropy = -173.73380356 energy(sigma->0) = -173.71671779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.2425402E+01 (-0.4733731E+00)
number of electron 136.0000013 magnetization 0.5375688
augmentation part -6.9010919 magnetization 0.5098853
Broyden mixing:
rms(total) = 0.44934E+00 rms(broyden)= 0.44910E+00
rms(prec ) = 0.46990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
6.5685 2.2488 2.2488 1.8795 0.9355 0.9013 0.9013 0.7609 0.7609 0.6323
0.5674 0.4175 0.4175 0.2774 0.3173 0.3173 0.0854 0.2335 0.1766 0.0360
0.0360 0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12513.44029843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53147375
PAW double counting = 12977.99866324 -12419.73733920
entropy T*S EENTRO = 0.02546447
eigenvalues EBANDS = -757.40227492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.13357684 eV
energy without entropy = -176.15904131 energy(sigma->0) = -176.14206500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.2129739E+01 (-0.3654631E+00)
number of electron 136.0000012 magnetization 0.4919651
augmentation part -6.8981003 magnetization 0.4691144
Broyden mixing:
rms(total) = 0.52431E+00 rms(broyden)= 0.52420E+00
rms(prec ) = 0.55856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
6.6137 2.3348 2.3348 2.0170 0.9273 0.8858 0.8858 0.8582 0.8582 0.5981
0.5981 0.3460 0.3460 0.3177 0.3177 0.2774 0.3390 0.3390 0.0854 0.1756
0.0360 0.0360 0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12513.40021011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54195373
PAW double counting = 12975.43182822 -12416.71710868
entropy T*S EENTRO = 0.02546421
eigenvalues EBANDS = -760.01501753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.26331588 eV
energy without entropy = -178.28878010 energy(sigma->0) = -178.27180396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1827
total energy-change (2. order) : 0.5597529E+01 (-0.1369163E+01)
number of electron 136.0000015 magnetization 0.5007359
augmentation part -6.9124049 magnetization 0.4792810
Broyden mixing:
rms(total) = 0.18634E+00 rms(broyden)= 0.18550E+00
rms(prec ) = 0.19604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
6.5263 2.6375 2.6375 1.5878 0.9644 0.9644 0.8929 0.8929 0.8791 0.6299
0.6299 0.5379 0.4514 0.4514 0.3190 0.3190 0.2774 0.0854 0.1637 0.2576
0.1757 0.0360 0.0360 0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12512.76257567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57135298
PAW double counting = 12968.53550123 -12410.42739794
entropy T*S EENTRO = 0.02547571
eigenvalues EBANDS = -754.41911942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.66578732 eV
energy without entropy = -172.69126303 energy(sigma->0) = -172.67427922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.1143619E+01 (-0.5934968E-01)
number of electron 136.0000014 magnetization 0.3858530
augmentation part -6.9111477 magnetization 0.3634125
Broyden mixing:
rms(total) = 0.20760E+00 rms(broyden)= 0.20759E+00
rms(prec ) = 0.22290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
6.6133 2.6222 2.0242 1.5008 1.5008 0.9814 0.9814 0.7169 0.7169 0.5392
0.5392 0.5877 0.5877 0.5664 0.5664 0.2448 0.3200 0.3200 0.2774 0.0854
0.2495 0.1757 0.0360 0.0360 0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12509.94483799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.72693548
PAW double counting = 12952.54054489 -12394.26647858
entropy T*S EENTRO = 0.02592498
eigenvalues EBANDS = -758.39130596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.80940639 eV
energy without entropy = -173.83533137 energy(sigma->0) = -173.81804805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.3907914E+00 (-0.1500972E-01)
number of electron 136.0000014 magnetization 0.2741565
augmentation part -6.9100881 magnetization 0.2582318
Broyden mixing:
rms(total) = 0.23402E+00 rms(broyden)= 0.23401E+00
rms(prec ) = 0.25006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
6.6807 2.6010 2.6010 1.5958 1.5958 1.0091 1.0091 0.7905 0.7905 0.6653
0.6653 0.6777 0.6346 0.5528 0.4461 0.4461 0.2532 0.3198 0.3198 0.2774
0.0854 0.2530 0.1757 0.0360 0.0360 0.0030 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12507.33203437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81702798
PAW double counting = 12902.55622510 -12344.27372687
entropy T*S EENTRO = 0.02572251
eigenvalues EBANDS = -761.31303790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.20019777 eV
energy without entropy = -174.22592028 energy(sigma->0) = -174.20877194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) :-0.9532994E+05 (-0.9084349E+05)
number of electron 136.0004242 magnetization 0.2107021
augmentation part -6.3696749 magnetization 1.1250752
Broyden mixing:
rms(total) = 0.13569E+02 rms(broyden)= 0.13443E+02
rms(prec ) = 0.14199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
6.6902 2.6036 2.6036 1.6107 1.6107 1.0073 1.0073 0.7961 0.7961 0.6596
0.6596 0.6560 0.6560 0.5535 0.4472 0.4472 0.2533 0.3199 0.3199 0.2774
0.0854 0.2530 0.1757 0.0360 0.0360 0.0030 0.0004 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12505.44250048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89758216
PAW double counting = 12950.91606101 -12321.96253170
entropy T*S EENTRO = -0.03079042
eigenvalues EBANDS = -96163.67275828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95504.13642029 eV
energy without entropy = -95504.10562986 energy(sigma->0) = -95504.12615681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) : 0.7171059E+05 (-0.3871082E+04)
number of electron 135.9999716 magnetization 0.2094861
augmentation part -6.6247962 magnetization 0.2519913
Broyden mixing:
rms(total) = 0.12184E+02 rms(broyden)= 0.12146E+02
rms(prec ) = 0.12828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
6.6897 2.6055 2.6055 1.6111 1.6111 1.0072 1.0072 0.7948 0.7948 0.6598
0.6598 0.6559 0.6559 0.5533 0.4470 0.4470 0.2533 0.3199 0.3199 0.2774
0.0854 0.2530 0.1757 0.0360 0.0360 0.0030 0.0009 0.0009 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12506.02569708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.93739101
PAW double counting = 12906.36419837 -12328.03087098
entropy T*S EENTRO = -0.01655811
eigenvalues EBANDS = -24406.85036217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23793.54299923 eV
energy without entropy = -23793.52644112 energy(sigma->0) = -23793.53747986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.2363997E+05 (-0.1960553E+04)
number of electron 136.0000075 magnetization 0.0484606
augmentation part -6.8063043 magnetization 0.0801995
Broyden mixing:
rms(total) = 0.22171E+01 rms(broyden)= 0.53094E+00
rms(prec ) = 0.54897E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
6.7147 2.7505 2.7505 1.5567 1.5567 1.0353 1.0353 0.7837 0.7837 0.6601
0.6601 0.6375 0.6375 0.5447 0.4522 0.4522 0.2541 0.3199 0.3199 0.2774
0.2525 0.0854 0.1757 0.0360 0.0360 0.0277 0.0030 0.0030 0.0018 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12507.11825866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.44363243
PAW double counting = 12889.27481305 -12331.52530471
entropy T*S EENTRO = 0.03241745
eigenvalues EBANDS = -748.74269553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.56897909 eV
energy without entropy = -153.60139654 energy(sigma->0) = -153.57978491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1664453E+02 (-0.8324407E+01)
number of electron 136.0000010 magnetization 0.1888480
augmentation part -6.9224921 magnetization 0.1930376
Broyden mixing:
rms(total) = 0.49317E+00 rms(broyden)= 0.24123E+00
rms(prec ) = 0.24667E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
6.7011 2.8070 2.8070 1.5489 1.5489 1.0192 1.0192 0.7577 0.7577 0.6682
0.6682 0.6368 0.6368 0.5588 0.4530 0.4530 0.2537 0.3199 0.3199 0.2774
0.2530 0.0854 0.1757 0.1754 0.1754 0.0360 0.0360 0.0028 0.0028 0.0018
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12497.30876048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.16887834
PAW double counting = 13114.44195133 -12556.29424761
entropy T*S EENTRO = 0.02315543
eigenvalues EBANDS = -767.86041296
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.21351089 eV
energy without entropy = -170.23666632 energy(sigma->0) = -170.22122937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.3515463E+01 (-0.8481831E+00)
number of electron 136.0000013 magnetization 0.0849596
augmentation part -6.9353547 magnetization 0.0909571
Broyden mixing:
rms(total) = 0.23369E+00 rms(broyden)= 0.21557E+00
rms(prec ) = 0.23080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
6.7214 2.8247 2.8247 1.5352 1.5352 1.0091 1.0091 0.7767 0.7767 0.6350
0.6350 0.6450 0.6450 0.5388 0.4563 0.4563 0.3730 0.3730 0.2534 0.3199
0.3199 0.0854 0.2774 0.2564 0.2564 0.1757 0.0360 0.0360 0.0028 0.0028
0.0018 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12498.72823448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03852778
PAW double counting = 13119.97217457 -12561.71008553
entropy T*S EENTRO = 0.02467932
eigenvalues EBANDS = -769.20266215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.72897431 eV
energy without entropy = -173.75365363 energy(sigma->0) = -173.73720075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.2575609E+01 (-0.3192683E+00)
number of electron 136.0000012 magnetization 0.0466707
augmentation part -6.9191827 magnetization 0.0595756
Broyden mixing:
rms(total) = 0.34217E+00 rms(broyden)= 0.34130E+00
rms(prec ) = 0.36683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
6.8140 2.9136 2.9136 1.4145 1.4145 1.0735 1.0735 0.8632 0.8632 0.6614
0.6614 0.7006 0.7006 0.6275 0.6275 0.5544 0.2534 0.4239 0.4239 0.4093
0.4093 0.3202 0.3202 0.2774 0.0854 0.2546 0.1757 0.0360 0.0360 0.0028
0.0028 0.0018 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12498.77148098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.12478301
PAW double counting = 13094.35471036 -12535.80427087
entropy T*S EENTRO = 0.02508587
eigenvalues EBANDS = -771.93752618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.30458306 eV
energy without entropy = -176.32966893 energy(sigma->0) = -176.31294502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.4497394E+01 (-0.1369237E+01)
number of electron 136.0000015 magnetization 0.0476737
augmentation part -6.9205628 magnetization 0.0649737
Broyden mixing:
rms(total) = 0.19066E+00 rms(broyden)= 0.19027E+00
rms(prec ) = 0.19568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
6.9911 3.1084 3.1084 1.4176 1.4176 1.2345 1.2345 1.0723 1.0723 0.5967
0.5967 0.7343 0.7343 0.7508 0.2534 0.6188 0.4344 0.4344 0.5486 0.4899
0.4349 0.4349 0.3202 0.3202 0.2774 0.0854 0.2549 0.1757 0.0360 0.0360
0.0028 0.0028 0.0018 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9013.86589405
-Hartree energ DENC = -12499.13644478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11893212
PAW double counting = 13091.65945952 -12533.38496576
entropy T*S EENTRO = 0.02527490
eigenvalues EBANDS = -766.80526217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.80718867 eV
energy without entropy = -171.83246356 energy(sigma->0) = -171.81561363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
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| E R R R R O O R R ### ### ### |
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| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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