vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 12:12:07
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 0.929 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.095 0.283 0.334- 18 2.28 2 2.34 7 2.35 8 2.63
5 0.818 0.333 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.082 0.334 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.37 4 2.63 18 2.64
9 0.832 0.545 0.521- 11 2.36 27 2.37 6 2.61
10 0.772 0.244 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.36 6 2.42 25 2.42
12 0.015 0.206 0.762- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.421 0.462 0.122- 19 2.29 30 2.33 3 2.35 23 2.52
18 0.365 0.290 0.422- 4 2.28 29 2.32 20 2.35 8 2.64
19 0.689 0.483 0.208- 17 2.29 1 2.31 24 2.34
20 0.644 0.313 0.342- 23 2.34 18 2.35 24 2.41 2 2.42
21 0.327 0.318 0.011- 7 2.34 26 2.34 23 2.38 30 2.38
22 0.435 0.438 0.521- 8 2.37 24 2.37 29 2.44 27 2.47 25 2.50
23 0.563 0.347 0.142- 5 2.34 20 2.34 21 2.38 17 2.52
24 0.693 0.429 0.401- 19 2.34 22 2.37 6 2.40 20 2.41
25 0.317 0.555 0.550- 35 1.74 11 2.42 22 2.50 27 2.55
26 0.275 0.232 0.866- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.599 0.517 0.654- 35 1.68 32 2.36 9 2.37 22 2.47 25 2.55
28 0.538 0.209 0.752- 10 2.38 26 2.40 31 2.53
29 0.398 0.328 0.624- 18 2.32 15 2.33 31 2.38 22 2.44
30 0.368 0.427 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.437 0.814- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.651 0.699 0.623- 34 0.71
34 0.664 0.711 0.562- 33 0.71
35 0.453 0.580 0.671- 27 1.68 25 1.74
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)
0.929323190 0.527962170 0.107828390
0.851813970 0.233186470 0.428267770
0.135893320 0.448270750 0.195858320
0.094811840 0.283197720 0.333765150
0.818467250 0.333132430 0.026530010
0.957275780 0.421589640 0.518442210
0.082189930 0.333528940 0.137300750
0.198823040 0.406873460 0.390230570
0.832245340 0.545286180 0.520744790
0.772024620 0.243998220 0.882491080
0.061361970 0.510849950 0.652669940
0.015431090 0.205573920 0.762208020
0.902240220 0.310448290 0.593392840
0.864189790 0.443932010 0.954797820
0.138945300 0.323446920 0.736812550
0.098499320 0.434714310 0.818922320
0.421439780 0.462183290 0.121589160
0.365302620 0.290460100 0.421506650
0.689109010 0.482865030 0.208064940
0.643840490 0.312888000 0.341506080
0.326674060 0.318034670 0.010893830
0.434674570 0.437622770 0.520723280
0.563322420 0.347362370 0.142426550
0.693056740 0.429356420 0.400826030
0.317388420 0.555108540 0.549883540
0.275427190 0.231840530 0.865891260
0.599035930 0.516779390 0.654060070
0.538304640 0.209333420 0.751963050
0.397636680 0.327991390 0.623599220
0.368414420 0.427054140 0.920030470
0.670168960 0.326416940 0.727933880
0.630722800 0.436810410 0.814311380
0.650677840 0.699491130 0.623401320
0.664047030 0.711412810 0.562077890
0.452680770 0.579669420 0.670941080
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)
0.92932319 0.52796217 0.10782839
0.85181397 0.23318647 0.42826777
0.13589332 0.44827075 0.19585832
0.09481184 0.28319772 0.33376515
0.81846725 0.33313243 0.02653001
0.95727578 0.42158964 0.51844221
0.08218993 0.33352894 0.13730075
0.19882304 0.40687346 0.39023057
0.83224534 0.54528618 0.52074479
0.77202462 0.24399822 0.88249108
0.06136197 0.51084995 0.65266994
0.01543109 0.20557392 0.76220802
0.90224022 0.31044829 0.59339284
0.86418979 0.44393201 0.95479782
0.13894530 0.32344692 0.73681255
0.09849932 0.43471431 0.81892232
0.42143978 0.46218329 0.12158916
0.36530262 0.29046010 0.42150665
0.68910901 0.48286503 0.20806494
0.64384049 0.31288800 0.34150608
0.32667406 0.31803467 0.01089383
0.43467457 0.43762277 0.52072328
0.56332242 0.34736237 0.14242655
0.69305674 0.42935642 0.40082603
0.31738842 0.55510854 0.54988354
0.27542719 0.23184053 0.86589126
0.59903593 0.51677939 0.65406007
0.53830464 0.20933342 0.75196305
0.39763668 0.32799139 0.62359922
0.36841442 0.42705414 0.92003047
0.67016896 0.32641694 0.72793388
0.63072280 0.43681041 0.81431138
0.65067784 0.69949113 0.62340132
0.66404703 0.71141281 0.56207789
0.45268077 0.57966942 0.67094108
position of ions in cartesian coordinates (Angst):
7.12149654 10.38137294 1.16856430
6.52753563 4.58516888 4.64124917
1.04136410 8.81439258 2.12256754
0.72655261 5.56854509 3.61709971
6.27199638 6.55041628 0.28751262
7.33570003 8.28975925 5.61849302
0.62982965 6.55821290 1.48796393
1.52360084 8.00039353 4.22903015
6.37757926 10.72201669 5.64344668
5.91610187 4.79776140 9.56378528
0.47022291 10.04489365 7.07315383
0.11824999 4.04222055 8.26024649
6.91395703 6.10437577 6.43075249
6.62237278 8.72907951 10.34739222
1.06475173 6.35996913 7.98502918
0.75481014 8.54783095 8.87487410
3.22953518 9.08795625 1.31769334
2.79935051 5.71134599 4.56797716
5.28071125 9.49462337 2.25485385
4.93381406 6.15234803 3.70099018
2.50333599 6.25354752 0.11805927
3.33095470 8.60502029 5.64321357
4.31679604 6.83022102 1.54351355
5.31096310 8.44247822 4.34385590
2.43217920 10.91515473 5.95923089
2.11062610 4.55870353 9.38388872
4.59047224 10.16148482 7.08821903
4.12508229 4.11614397 8.14921908
3.04712964 6.44932750 6.75810688
2.82319654 8.39720826 9.97060941
5.13557176 6.41836893 7.88880872
4.83329189 8.58904677 8.82490415
4.98620936 13.75416404 6.75596219
5.08865880 13.98858122 6.09138423
3.46893801 11.39809777 7.27116293
--------------------------------------------------------------------------------------------------------
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 254496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1351
Maximum index for augmentation-charges 1466 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5995082E+03 (-0.3891740E+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 = 8998.29440318
-Hartree energ DENC = -12278.66192352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11141600
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00906216
eigenvalues EBANDS = -197.46189234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.50817737 eV
energy without entropy = 599.51723953 energy(sigma->0) = 599.51119809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6881577E+03 (-0.6535936E+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 = 8998.29440318
-Hartree energ DENC = -12278.66192352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11141600
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00190659
eigenvalues EBANDS = -885.62675788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.64953260 eV
energy without entropy = -88.64762601 energy(sigma->0) = -88.64889707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7359296E+02 (-0.7181995E+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 = 8998.29440318
-Hartree energ DENC = -12278.66192352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11141600
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02470518
eigenvalues EBANDS = -959.19692403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.24249734 eV
energy without entropy = -162.21779216 energy(sigma->0) = -162.23426228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.2988337E+01 (-0.2969305E+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 = 8998.29440318
-Hartree energ DENC = -12278.66192352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11141600
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02636747
eigenvalues EBANDS = -962.18359899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.23083459 eV
energy without entropy = -165.20446712 energy(sigma->0) = -165.22204543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1458042E+00 (-0.1457294E+00)
number of electron 135.9999975 magnetization 30.2938999
augmentation part -6.9877290 magnetization 27.0907660
Broyden mixing:
rms(total) = 0.25356E+01 rms(broyden)= 0.25354E+01
rms(prec ) = 0.26733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12278.66192352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11141600
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02640864
eigenvalues EBANDS = -962.32936203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.37663880 eV
energy without entropy = -165.35023016 energy(sigma->0) = -165.36783592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.2997365E+02 (-0.4657440E+02)
number of electron 135.9999977 magnetization 28.0071496
augmentation part -6.9863337 magnetization 24.5061759
Broyden mixing:
rms(total) = 0.24113E+01 rms(broyden)= 0.24070E+01
rms(prec ) = 0.24724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12386.65464081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.89137733
PAW double counting = 6202.69031946 -5643.42828586
entropy T*S EENTRO = -0.01293434
eigenvalues EBANDS = -900.43555748
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.35028548 eV
energy without entropy = -195.33735114 energy(sigma->0) = -195.34597403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3984695E+02 (-0.7752905E+02)
number of electron 135.9999997 magnetization 27.6747345
augmentation part -7.0659548 magnetization 22.7259976
Broyden mixing:
rms(total) = 0.55067E+01 rms(broyden)= 0.53959E+01
rms(prec ) = 0.56615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
0.5404 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12409.59939725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.83603809
PAW double counting = 7677.00445387 -7117.69534803
entropy T*S EENTRO = -0.04309620
eigenvalues EBANDS = -922.40999691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.19723174 eV
energy without entropy = -235.15413554 energy(sigma->0) = -235.18286634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.1001717E+03 (-0.3013676E+03)
number of electron 135.9999980 magnetization 23.1407433
augmentation part -7.0531917 magnetization 20.3734368
Broyden mixing:
rms(total) = 0.17019E+01 rms(broyden)= 0.14635E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5011
1.0205 0.3920 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12407.38166851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.40807355
PAW double counting = 7885.68192133 -7326.17495209
entropy T*S EENTRO = -0.02520424
eigenvalues EBANDS = -826.09973980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.02552598 eV
energy without entropy = -135.00032174 energy(sigma->0) = -135.01712457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.4304797E+01 (-0.2031892E+01)
number of electron 135.9999980 magnetization 18.9839214
augmentation part -7.0263697 magnetization 16.7203212
Broyden mixing:
rms(total) = 0.98329E+00 rms(broyden)= 0.96738E+00
rms(prec ) = 0.99388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.6883 0.5704 0.4971 0.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12449.18993638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.96922961
PAW double counting = 10716.33661348 -10158.05465635
entropy T*S EENTRO = -0.02886616
eigenvalues EBANDS = -788.80643863
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.33032278 eV
energy without entropy = -139.30145662 energy(sigma->0) = -139.32070073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.5194059E+01 (-0.3789638E+00)
number of electron 135.9999980 magnetization 14.5644345
augmentation part -6.9946538 magnetization 12.5782319
Broyden mixing:
rms(total) = 0.72699E+00 rms(broyden)= 0.72611E+00
rms(prec ) = 0.73760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
1.9612 0.0949 0.4429 0.8114 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12483.58183492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.73113413
PAW double counting = 12541.95853579 -11984.14488901
entropy T*S EENTRO = -0.02652395
eigenvalues EBANDS = -757.38072625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.52438160 eV
energy without entropy = -144.49785765 energy(sigma->0) = -144.51554028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.6342121E+01 (-0.2832259E+00)
number of electron 135.9999980 magnetization 10.7782605
augmentation part -6.9573815 magnetization 9.5664549
Broyden mixing:
rms(total) = 0.54426E+00 rms(broyden)= 0.54420E+00
rms(prec ) = 0.54928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.6187 1.2243 0.0949 0.8229 0.4679 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12510.52849823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.58420970
PAW double counting = 13409.61552144 -12851.92602220
entropy T*S EENTRO = -0.00568292
eigenvalues EBANDS = -733.81980213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.86650287 eV
energy without entropy = -150.86081995 energy(sigma->0) = -150.86460856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.5722049E+01 (-0.2268048E+00)
number of electron 135.9999980 magnetization 4.3149099
augmentation part -6.9345631 magnetization 3.6673049
Broyden mixing:
rms(total) = 0.39991E+00 rms(broyden)= 0.39990E+00
rms(prec ) = 0.40532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
3.3708 1.8093 0.0949 0.4555 0.9477 0.8661 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12524.10022206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.40612435
PAW double counting = 13635.10345868 -13077.35116995
entropy T*S EENTRO = 0.00906915
eigenvalues EBANDS = -723.22575413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.58855179 eV
energy without entropy = -156.59762094 energy(sigma->0) = -156.59157484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.8651436E+01 (-0.1058686E+01)
number of electron 135.9999979 magnetization 2.3240237
augmentation part -6.8975694 magnetization 2.3794954
Broyden mixing:
rms(total) = 0.20892E+00 rms(broyden)= 0.20888E+00
rms(prec ) = 0.21957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
4.4926 2.1917 0.0949 0.9422 0.9422 0.4555 0.6778 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12531.34072522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.68651216
PAW double counting = 13306.43972374 -12748.31755540
entropy T*S EENTRO = 0.01857104
eigenvalues EBANDS = -718.73568042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.23998755 eV
energy without entropy = -165.25855859 energy(sigma->0) = -165.24617790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.5367925E+01 (-0.4520695E+00)
number of electron 135.9999980 magnetization 1.5498927
augmentation part -6.8952089 magnetization 1.5598268
Broyden mixing:
rms(total) = 0.16577E+00 rms(broyden)= 0.16574E+00
rms(prec ) = 0.18224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
5.4972 2.4454 1.0885 1.0885 0.0949 0.6753 0.6753 0.4606 0.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12526.33567345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.28621935
PAW double counting = 13134.43032605 -12576.27215009
entropy T*S EENTRO = 0.02867096
eigenvalues EBANDS = -726.55505707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.60791207 eV
energy without entropy = -170.63658303 energy(sigma->0) = -170.61746906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1884122E+01 (-0.1147659E+00)
number of electron 135.9999980 magnetization 1.1598337
augmentation part -6.9005383 magnetization 1.1241007
Broyden mixing:
rms(total) = 0.14051E+00 rms(broyden)= 0.14050E+00
rms(prec ) = 0.15816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
5.9454 2.5582 1.2485 1.2485 0.0949 0.7421 0.7421 0.4555 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12517.87352185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.60812764
PAW double counting = 12967.30352921 -12409.05334345
entropy T*S EENTRO = 0.02383167
eigenvalues EBANDS = -735.66659239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.49203358 eV
energy without entropy = -172.51586525 energy(sigma->0) = -172.49997747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.7106257E+00 (-0.3748254E-01)
number of electron 135.9999980 magnetization 0.6909150
augmentation part -6.9004144 magnetization 0.6472246
Broyden mixing:
rms(total) = 0.11371E+00 rms(broyden)= 0.11371E+00
rms(prec ) = 0.12900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
6.3764 2.7006 1.5346 0.0949 1.1984 0.9518 0.9518 0.4565 0.6542 0.6542
0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12509.41934762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.38815604
PAW double counting = 12875.77521921 -12317.49169782
entropy T*S EENTRO = 0.02506385
eigenvalues EBANDS = -744.08593172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.20265926 eV
energy without entropy = -173.22772311 energy(sigma->0) = -173.21101388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.5230291E+00 (-0.2213867E-01)
number of electron 135.9999979 magnetization 0.4410153
augmentation part -6.9009013 magnetization 0.4114116
Broyden mixing:
rms(total) = 0.88705E-01 rms(broyden)= 0.88701E-01
rms(prec ) = 0.97813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
6.5849 2.6100 2.3025 1.2117 1.2117 0.0949 0.7410 0.7410 0.4562 0.6431
0.6431 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12497.97382404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.01991504
PAW double counting = 12808.19291428 -12249.91712507
entropy T*S EENTRO = 0.02529837
eigenvalues EBANDS = -755.41522774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.72568837 eV
energy without entropy = -173.75098674 energy(sigma->0) = -173.73412116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) : 0.8310977E-01 (-0.8713566E-02)
number of electron 135.9999980 magnetization 0.2788963
augmentation part -6.9047095 magnetization 0.2595894
Broyden mixing:
rms(total) = 0.60148E-01 rms(broyden)= 0.60145E-01
rms(prec ) = 0.66415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
6.7007 2.5947 2.5947 1.2798 1.2798 0.0949 0.8623 0.8623 0.4563 0.7267
0.6027 0.6041 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12493.13889517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23126900
PAW double counting = 12829.53713040 -12271.28915593
entropy T*S EENTRO = 0.02509291
eigenvalues EBANDS = -759.92767269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.64257860 eV
energy without entropy = -173.66767151 energy(sigma->0) = -173.65094290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.9133292E+04 (-0.8413280E+04)
number of electron 136.0000005 magnetization 0.2986046
augmentation part -6.8291731 magnetization 10.6863698
Broyden mixing:
rms(total) = 0.65634E+01 rms(broyden)= 0.63761E+01
rms(prec ) = 0.66538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
6.6968 2.5908 2.5908 1.2798 1.2798 0.0949 0.8633 0.8633 0.4563 0.7306
0.6008 0.6057 0.6057 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12489.00741686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43405885
PAW double counting = 12825.35621861 -12267.11249684
entropy T*S EENTRO = -0.01167127
eigenvalues EBANDS = -9897.10715690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9306.93439123 eV
energy without entropy = -9306.92271996 energy(sigma->0) = -9306.93050080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.9153630E+04 (-0.5094049E+03)
number of electron 135.9999981 magnetization 0.2648040
augmentation part -6.7962997 magnetization 3.9680544
Broyden mixing:
rms(total) = 0.14919E+01 rms(broyden)= 0.82872E+00
rms(prec ) = 0.83791E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
6.7184 2.6196 2.6196 1.2830 1.2830 0.0949 0.8693 0.8693 0.4563 0.6707
0.6390 0.6111 0.6111 0.0085 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12489.40499302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.79000995
PAW double counting = 12810.54258886 -12252.27243873
entropy T*S EENTRO = 0.00648609
eigenvalues EBANDS = -747.76859860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.30477448 eV
energy without entropy = -153.31126057 energy(sigma->0) = -153.30693651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.1867331E+02 (-0.1052861E+02)
number of electron 135.9999980 magnetization 0.7107027
augmentation part -6.9004634 magnetization 0.7225138
Broyden mixing:
rms(total) = 0.28442E+00 rms(broyden)= 0.13562E+00
rms(prec ) = 0.13966E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
6.6901 2.6207 2.6207 1.2684 1.2684 0.8710 0.8710 0.7075 0.4563 0.6220
0.5981 0.5981 0.0949 0.0411 0.0411 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12488.99360050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.08223828
PAW double counting = 12861.35108553 -12303.10054572
entropy T*S EENTRO = 0.02878590
eigenvalues EBANDS = -762.56376454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.97808673 eV
energy without entropy = -172.00687263 energy(sigma->0) = -171.98768203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.1772007E+01 (-0.1108762E+01)
number of electron 135.9999980 magnetization 0.4876592
augmentation part -6.9106600 magnetization 0.4631586
Broyden mixing:
rms(total) = 0.88298E-01 rms(broyden)= 0.70730E-01
rms(prec ) = 0.75021E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
6.5717 2.7357 2.6465 1.1226 1.1226 0.9330 0.9330 0.0949 0.5917 0.5917
0.4562 0.6659 0.6659 0.5776 0.5776 0.0260 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12487.91628473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45607608
PAW double counting = 12881.99000796 -12323.71724285
entropy T*S EENTRO = 0.02496263
eigenvalues EBANDS = -765.05765191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.75009410 eV
energy without entropy = -173.77505673 energy(sigma->0) = -173.75841498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1815728E+00 (-0.3956364E-01)
number of electron 135.9999980 magnetization 0.2880121
augmentation part -6.9104416 magnetization 0.2676779
Broyden mixing:
rms(total) = 0.68007E-01 rms(broyden)= 0.67115E-01
rms(prec ) = 0.70934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
6.6366 2.8157 2.8157 1.3282 1.3282 1.0428 1.0428 0.0949 0.5971 0.5971
0.7524 0.7524 0.4563 0.6019 0.6019 0.5432 0.0260 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12485.46377839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57129638
PAW double counting = 12862.72888839 -12304.45824147
entropy T*S EENTRO = 0.02508064
eigenvalues EBANDS = -767.57451062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.93166694 eV
energy without entropy = -173.95674759 energy(sigma->0) = -173.94002716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1757304E+00 (-0.2734828E-02)
number of electron 135.9999980 magnetization 0.2043570
augmentation part -6.9113705 magnetization 0.1937708
Broyden mixing:
rms(total) = 0.70690E-01 rms(broyden)= 0.70653E-01
rms(prec ) = 0.74306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
6.6849 2.9883 2.9883 1.6687 1.1507 1.1507 0.6819 0.6819 0.0949 0.8408
0.8408 0.7858 0.6330 0.6021 0.6021 0.4561 0.4841 0.0260 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12484.32634030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62568246
PAW double counting = 12865.13509897 -12306.87630045
entropy T*S EENTRO = 0.02488145
eigenvalues EBANDS = -768.82124543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.10739734 eV
energy without entropy = -174.13227880 energy(sigma->0) = -174.11569116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.4359543E-01 (-0.6829352E-03)
number of electron 135.9999980 magnetization 0.1232036
augmentation part -6.9130073 magnetization 0.1159302
Broyden mixing:
rms(total) = 0.63505E-01 rms(broyden)= 0.63502E-01
rms(prec ) = 0.66826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
6.8297 3.2395 2.7774 2.0498 1.1649 1.1649 0.8070 0.8070 0.9308 0.9308
0.0949 0.6697 0.6697 0.4562 0.5773 0.5773 0.6145 0.5384 0.0260 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12483.09283401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68155813
PAW double counting = 12846.52559642 -12288.28447275
entropy T*S EENTRO = 0.02502573
eigenvalues EBANDS = -769.93775004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06380191 eV
energy without entropy = -174.08882764 energy(sigma->0) = -174.07214382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6074274E-01 (-0.2319819E-03)
number of electron 135.9999980 magnetization 0.0683339
augmentation part -6.9131583 magnetization 0.0649718
Broyden mixing:
rms(total) = 0.61400E-01 rms(broyden)= 0.61400E-01
rms(prec ) = 0.64561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
6.9535 3.4928 2.5760 2.5760 1.3353 1.3353 1.0702 1.0702 0.7664 0.7664
0.0949 0.7409 0.7409 0.4562 0.5848 0.5848 0.6236 0.6236 0.5307 0.0260
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12481.66562701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.73831998
PAW double counting = 12824.66252462 -12266.42900284
entropy T*S EENTRO = 0.02511949
eigenvalues EBANDS = -771.36142980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12454465 eV
energy without entropy = -174.14966414 energy(sigma->0) = -174.13291782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.6928781E-01 (-0.6278758E-03)
number of electron 135.9999980 magnetization 0.0521291
augmentation part -6.9119048 magnetization 0.0510010
Broyden mixing:
rms(total) = 0.54651E-01 rms(broyden)= 0.54651E-01
rms(prec ) = 0.57486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
6.9697 3.6587 2.7272 2.7272 1.2685 1.2685 1.0973 1.0973 0.7639 0.7639
0.0949 0.7664 0.7664 0.7043 0.7043 0.4562 0.6283 0.5528 0.5395 0.5395
0.0260 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12480.55277878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77885171
PAW double counting = 12807.37382225 -12249.14535341
entropy T*S EENTRO = 0.02518000
eigenvalues EBANDS = -772.35946607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05525684 eV
energy without entropy = -174.08043684 energy(sigma->0) = -174.06365017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.1304247E+00 (-0.2388512E-02)
number of electron 135.9999980 magnetization 0.0442748
augmentation part -6.9118463 magnetization 0.0439846
Broyden mixing:
rms(total) = 0.55466E-01 rms(broyden)= 0.55463E-01
rms(prec ) = 0.57752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
6.9965 3.5712 2.8074 2.8074 1.2420 1.2420 1.0878 1.0878 0.7612 0.7612
0.0949 0.7294 0.7294 0.7400 0.7400 0.6626 0.4562 0.5570 0.5375 0.5375
0.0998 0.0260 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12480.30171382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78257178
PAW double counting = 12823.56025292 -12265.37610232
entropy T*S EENTRO = 0.02514530
eigenvalues EBANDS = -772.43203336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92483218 eV
energy without entropy = -173.94997748 energy(sigma->0) = -173.93321394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9148838E+01 (-0.2837988E+02)
number of electron 135.9999983 magnetization 0.0439912
augmentation part -7.0212987 magnetization -0.0589148
Broyden mixing:
rms(total) = 0.10735E+01 rms(broyden)= 0.10732E+01
rms(prec ) = 0.13580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
6.9982 3.5706 2.8104 2.8104 1.2368 1.2368 1.0858 1.0858 0.7620 0.7620
0.7275 0.7275 0.7632 0.6943 0.6943 0.4562 0.5568 0.5372 0.5372 0.0949
0.0961 0.0260 0.0002 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12480.21876777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78506827
PAW double counting = 12981.55516671 -12427.22345564
entropy T*S EENTRO = -0.03681698
eigenvalues EBANDS = -759.44924356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.77599463 eV
energy without entropy = -164.73917766 energy(sigma->0) = -164.76372231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) :-0.8813592E+01 (-0.3383776E+01)
number of electron 135.9999980 magnetization 0.0195558
augmentation part -6.9159030 magnetization 0.0196212
Broyden mixing:
rms(total) = 0.11717E+00 rms(broyden)= 0.11571E+00
rms(prec ) = 0.12324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
7.0083 3.6774 2.7920 2.7920 1.2139 1.2139 1.0883 1.0883 0.7599 0.7599
0.0949 0.7950 0.7950 0.7104 0.7104 0.4562 0.6301 0.5403 0.5403 0.5586
0.1452 0.0260 0.0022 0.0017 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12480.25732739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76943904
PAW double counting = 12821.23564998 -12263.04735202
entropy T*S EENTRO = 0.02507393
eigenvalues EBANDS = -772.15838329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.58958695 eV
energy without entropy = -173.61466088 energy(sigma->0) = -173.59794493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4037083E+00 (-0.3888847E+00)
number of electron 135.9999980 magnetization 0.0111306
augmentation part -6.9137096 magnetization 0.0114960
Broyden mixing:
rms(total) = 0.43728E-01 rms(broyden)= 0.43115E-01
rms(prec ) = 0.44583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
7.0090 3.6222 2.7943 2.7943 1.2147 1.2147 1.1287 1.1287 0.7549 0.7549
0.8676 0.7355 0.7355 0.6431 0.6431 0.4562 0.5700 0.5700 0.5449 0.0949
0.1291 0.1806 0.0022 0.0015 0.0260 0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12479.69742515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79598622
PAW double counting = 12798.13237019 -12239.90760141
entropy T*S EENTRO = 0.02510675
eigenvalues EBANDS = -772.32453370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.18587867 eV
energy without entropy = -173.21098542 energy(sigma->0) = -173.19424759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8674542E+00 (-0.4605809E-01)
number of electron 135.9999980 magnetization 0.0339718
augmentation part -6.9125672 magnetization 0.0365745
Broyden mixing:
rms(total) = 0.57480E-01 rms(broyden)= 0.57445E-01
rms(prec ) = 0.60127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
7.0123 3.7193 2.8198 2.8198 1.2586 1.2586 1.0535 1.0535 0.7681 0.7681
0.9259 0.7282 0.7282 0.6048 0.6048 0.6060 0.6060 0.4562 0.5360 0.0949
0.4802 0.4802 0.2195 0.0260 0.0249 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12479.56873398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80995650
PAW double counting = 12790.33677856 -12232.08942410
entropy T*S EENTRO = 0.02512388
eigenvalues EBANDS = -773.32931162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05333289 eV
energy without entropy = -174.07845677 energy(sigma->0) = -174.06170752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1093322E+00 (-0.1835469E-02)
number of electron 135.9999980 magnetization 0.0345820
augmentation part -6.9121111 magnetization 0.0354118
Broyden mixing:
rms(total) = 0.63846E-01 rms(broyden)= 0.63842E-01
rms(prec ) = 0.66824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
7.0188 4.3232 2.8346 2.8346 1.4737 1.2164 1.2164 0.8616 0.8616 0.9771
0.9771 0.6907 0.6907 0.0949 0.7490 0.7490 0.6015 0.6015 0.4562 0.6082
0.6082 0.6009 0.5250 0.2402 0.0249 0.0260 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12479.79513771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79845284
PAW double counting = 12800.54359236 -12242.31038241
entropy T*S EENTRO = 0.02512894
eigenvalues EBANDS = -773.20960434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16266512 eV
energy without entropy = -174.18779407 energy(sigma->0) = -174.17104144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.3549542E-02 (-0.6063353E-04)
number of electron 135.9999980 magnetization 0.0286612
augmentation part -6.9126327 magnetization 0.0293887
Broyden mixing:
rms(total) = 0.63437E-01 rms(broyden)= 0.63436E-01
rms(prec ) = 0.66351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
7.1348 5.0030 2.9545 2.9545 1.9384 1.2485 1.2485 0.7251 0.7251 1.0103
1.0103 0.7441 0.7441 0.0949 0.7674 0.7674 0.5963 0.5963 0.4562 0.6662
0.6662 0.5959 0.5959 0.5221 0.2377 0.0249 0.0260 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12479.49932450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80262811
PAW double counting = 12801.76008567 -12243.52955500
entropy T*S EENTRO = 0.02510315
eigenvalues EBANDS = -773.50208674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16621467 eV
energy without entropy = -174.19131782 energy(sigma->0) = -174.17458238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.2959549E-02 (-0.2180842E-04)
number of electron 135.9999980 magnetization 0.0302193
augmentation part -6.9126474 magnetization 0.0309003
Broyden mixing:
rms(total) = 0.62287E-01 rms(broyden)= 0.62287E-01
rms(prec ) = 0.65169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
7.1043 5.5900 2.9504 2.9504 1.9487 1.2658 1.2658 0.8072 0.8072 1.0815
1.0815 0.7171 0.7171 0.8506 0.8506 0.0949 0.6121 0.6121 0.6770 0.6770
0.4562 0.6091 0.6091 0.5942 0.5267 0.2376 0.0249 0.0260 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12479.17802159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80710597
PAW double counting = 12800.66573740 -12242.43848842
entropy T*S EENTRO = 0.02511263
eigenvalues EBANDS = -773.81859913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16917422 eV
energy without entropy = -174.19428684 energy(sigma->0) = -174.17754509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.1289304E-02 (-0.1084434E-04)
number of electron 135.9999980 magnetization 0.0319698
augmentation part -6.9125027 magnetization 0.0324097
Broyden mixing:
rms(total) = 0.61246E-01 rms(broyden)= 0.61246E-01
rms(prec ) = 0.64107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
6.9858 6.0428 2.9895 2.9895 1.8523 1.5118 0.8466 0.8466 1.2494 1.2494
1.1039 0.7090 0.7090 0.0949 0.8343 0.8343 0.6479 0.6479 0.7267 0.7267
0.4562 0.6473 0.6473 0.6339 0.5944 0.5237 0.2377 0.0249 0.0260 0.0022
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12479.02841963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80770033
PAW double counting = 12800.34981390 -12242.12263686
entropy T*S EENTRO = 0.02512131
eigenvalues EBANDS = -773.96625418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16788491 eV
energy without entropy = -174.19300622 energy(sigma->0) = -174.17625868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.3976540E-03 (-0.8088379E-05)
number of electron 135.9999980 magnetization 0.0323368
augmentation part -6.9124626 magnetization 0.0324246
Broyden mixing:
rms(total) = 0.60016E-01 rms(broyden)= 0.60016E-01
rms(prec ) = 0.62858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
6.7360 6.7360 3.1672 3.1672 2.3111 1.6561 1.6561 0.8490 0.8490 1.2409
1.2409 0.7115 0.7115 0.8899 0.8899 0.0949 0.6268 0.6268 0.7968 0.7336
0.7336 0.4562 0.6584 0.6099 0.6099 0.5939 0.5257 0.2377 0.0249 0.0260
0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.94301482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80626934
PAW double counting = 12800.43230011 -12242.20600503
entropy T*S EENTRO = 0.02512471
eigenvalues EBANDS = -774.05260907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16828257 eV
energy without entropy = -174.19340728 energy(sigma->0) = -174.17665747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.1212937E-02 (-0.9982653E-05)
number of electron 135.9999980 magnetization 0.0321413
augmentation part -6.9124534 magnetization 0.0319609
Broyden mixing:
rms(total) = 0.58566E-01 rms(broyden)= 0.58566E-01
rms(prec ) = 0.61396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
6.9603 6.9603 3.3340 3.3340 2.4216 1.9666 1.5556 0.8461 0.8461 1.2364
1.2364 0.7126 0.7126 0.9319 0.9319 0.9287 0.0949 0.6288 0.6288 0.7385
0.7385 0.6593 0.6593 0.4562 0.6030 0.6030 0.5745 0.5255 0.2377 0.0260
0.0249 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.89251819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80293735
PAW double counting = 12800.63635482 -12242.41016865
entropy T*S EENTRO = 0.02512855
eigenvalues EBANDS = -774.10754556
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16949550 eV
energy without entropy = -174.19462405 energy(sigma->0) = -174.17787168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) :-0.2661922E-02 (-0.2466661E-05)
number of electron 135.9999980 magnetization 0.0308852
augmentation part -6.9124848 magnetization 0.0306797
Broyden mixing:
rms(total) = 0.57929E-01 rms(broyden)= 0.57929E-01
rms(prec ) = 0.60749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
7.0217 7.0217 3.4757 3.4757 2.0540 2.0540 2.0671 0.8457 0.8457 1.2642
1.2642 0.7121 0.7121 0.9484 0.9484 0.9640 0.7983 0.7983 0.0949 0.6294
0.6294 0.6786 0.6786 0.4562 0.6184 0.6184 0.5943 0.5943 0.5250 0.2377
0.0022 0.0015 0.0249 0.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.87384711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80164689
PAW double counting = 12799.88322001 -12241.65660088
entropy T*S EENTRO = 0.02512652
eigenvalues EBANDS = -774.13059995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.17215742 eV
energy without entropy = -174.19728394 energy(sigma->0) = -174.18053293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2325159E-02 (-0.1868230E-05)
number of electron 135.9999980 magnetization 0.0302973
augmentation part -6.9125035 magnetization 0.0301738
Broyden mixing:
rms(total) = 0.57304E-01 rms(broyden)= 0.57304E-01
rms(prec ) = 0.60111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
7.0295 7.0295 3.5345 3.5345 2.1650 2.0841 2.0841 0.8461 0.8461 1.2862
1.2862 0.7118 0.7118 0.9780 0.9780 0.8590 0.8590 0.8803 0.0949 0.6236
0.6236 0.6875 0.6875 0.6313 0.6313 0.4562 0.5869 0.5869 0.5226 0.5226
0.2377 0.0260 0.0249 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.85229897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80095168
PAW double counting = 12798.53667325 -12240.30895768
entropy T*S EENTRO = 0.02512342
eigenvalues EBANDS = -774.15626179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.17448258 eV
energy without entropy = -174.19960600 energy(sigma->0) = -174.18285706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.7635203E+00 (-0.3514105E-01)
number of electron 135.9999980 magnetization 0.0309725
augmentation part -6.9134779 magnetization 0.0299201
Broyden mixing:
rms(total) = 0.36775E-01 rms(broyden)= 0.36752E-01
rms(prec ) = 0.38421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
7.0226 7.0226 3.5303 3.5303 2.1486 2.1486 2.1460 0.8462 0.8462 1.2877
1.2877 0.7119 0.7119 0.9739 0.9739 0.8936 0.8936 0.9129 0.0949 0.6250
0.6250 0.6944 0.6944 0.4562 0.6339 0.6339 0.5919 0.5919 0.5261 0.5495
0.2377 0.0429 0.0260 0.0249 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.83495675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80022867
PAW double counting = 12797.51703610 -12239.28664762
entropy T*S EENTRO = 0.02512219
eigenvalues EBANDS = -773.41347842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.41096229 eV
energy without entropy = -173.43608449 energy(sigma->0) = -173.41933636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.6489428E+00 (-0.2487622E-01)
number of electron 135.9999980 magnetization 0.0312460
augmentation part -6.9126987 magnetization 0.0309438
Broyden mixing:
rms(total) = 0.50132E-01 rms(broyden)= 0.50127E-01
rms(prec ) = 0.52652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
7.0757 7.0757 3.6694 3.6694 2.2917 2.2917 2.0980 1.2811 1.2811 0.8463
0.8463 1.0234 1.0234 0.9264 0.9264 0.7119 0.7119 0.9145 0.6250 0.6250
0.6996 0.6996 0.6453 0.6453 0.4562 0.5959 0.5959 0.5607 0.5260 0.0949
0.2377 0.1092 0.1092 0.0249 0.0260 0.0022 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.83565670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79929840
PAW double counting = 12797.11128021 -12238.88027223
entropy T*S EENTRO = 0.02512016
eigenvalues EBANDS = -774.06326904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05990512 eV
energy without entropy = -174.08502529 energy(sigma->0) = -174.06827851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.4397274E+01 (-0.1740386E+01)
number of electron 135.9999980 magnetization 0.0307664
augmentation part -6.9134382 magnetization 0.0310358
Broyden mixing:
rms(total) = 0.20542E+00 rms(broyden)= 0.20517E+00
rms(prec ) = 0.21969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
7.0788 7.0788 3.6576 3.6576 2.3057 2.3057 2.0444 1.2766 1.2766 0.8463
0.8463 1.0251 1.0251 0.9251 0.9251 0.7120 0.7120 0.9115 0.6252 0.6252
0.6980 0.6980 0.6438 0.6438 0.4562 0.5952 0.5952 0.5583 0.5261 0.0949
0.2377 0.1176 0.1059 0.0260 0.0249 0.0022 0.0025 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.83159178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79797922
PAW double counting = 12884.58179816 -12327.42758931
entropy T*S EENTRO = 0.02512697
eigenvalues EBANDS = -768.59458636
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.66263066 eV
energy without entropy = -169.68775763 energy(sigma->0) = -169.67100632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.4445602E+01 (-0.1245492E+01)
number of electron 135.9999980 magnetization 0.0306907
augmentation part -6.9127548 magnetization 0.0311446
Broyden mixing:
rms(total) = 0.53140E-01 rms(broyden)= 0.52466E-01
rms(prec ) = 0.54709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
7.0783 7.0783 3.6551 3.6551 2.3082 2.3082 2.0274 1.2779 1.2779 0.8463
0.8463 1.0185 1.0185 0.9228 0.9228 0.7119 0.7119 0.9166 0.6252 0.6252
0.6971 0.6971 0.6456 0.6456 0.4562 0.5954 0.5954 0.5601 0.5259 0.0949
0.2377 0.1102 0.1102 0.0260 0.0249 0.0115 0.0022 0.0028 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8998.29440318
-Hartree energ DENC = -12478.83318070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79684837
PAW double counting = 12795.84292023 -12237.61089774
entropy T*S EENTRO = 0.02511510
eigenvalues EBANDS = -774.11753190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.10823251 eV
energy without entropy = -174.13334761 energy(sigma->0) = -174.11660421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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