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 15:39:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.916 0.528 0.098- 14 2.35 19 2.36 3 2.40
2 0.865 0.243 0.423- 20 2.37 4 2.37 13 2.37
3 0.129 0.453 0.188- 8 2.28 17 2.35 1 2.40 7 2.42
4 0.130 0.291 0.350- 7 2.35 2 2.37 18 2.37 8 2.41
5 0.842 0.330 0.026- 7 2.33 23 2.34 14 2.35 10 2.37
6 0.961 0.423 0.518- 8 2.32 13 2.39 24 2.41 11 2.41
7 0.093 0.333 0.149- 21 2.31 5 2.33 4 2.35 3 2.42
8 0.189 0.410 0.379- 3 2.28 22 2.31 6 2.32 4 2.41
9 0.811 0.546 0.517- 11 2.35 27 2.40 24 2.66
10 0.774 0.248 0.874- 28 2.35 5 2.37 12 2.41 31 2.48
11 0.048 0.517 0.645- 9 2.35 25 2.40 6 2.41 16 2.41
12 0.029 0.213 0.760- 26 2.37 10 2.41 15 2.50
13 0.906 0.312 0.601- 31 2.33 2 2.37 6 2.39 15 2.42
14 0.885 0.441 0.951- 16 2.34 5 2.35 32 2.35 1 2.35
15 0.158 0.328 0.731- 16 2.37 29 2.37 13 2.42 26 2.50 12 2.50
16 0.115 0.439 0.810- 14 2.34 30 2.35 15 2.37 11 2.41
17 0.398 0.492 0.111- 30 2.34 3 2.35 19 2.36
18 0.403 0.261 0.438- 29 2.32 20 2.36 4 2.37
19 0.679 0.470 0.191- 24 2.36 17 2.36 1 2.36 23 2.52
20 0.646 0.319 0.354- 18 2.36 2 2.37 23 2.37 24 2.38
21 0.335 0.330 0.022- 7 2.31 30 2.36 26 2.38 23 2.42
22 0.426 0.442 0.497- 8 2.31 25 2.31 24 2.35 29 2.35
23 0.593 0.349 0.146- 5 2.34 20 2.37 21 2.42 19 2.52
24 0.699 0.436 0.399- 22 2.35 19 2.36 20 2.38 6 2.41 9 2.66
25 0.349 0.540 0.603- 35 1.83 27 2.25 22 2.31 11 2.40
26 0.279 0.242 0.877- 12 2.37 21 2.38 28 2.38 15 2.50
27 0.616 0.542 0.690- 33 1.61 25 2.25 32 2.37 9 2.40
28 0.530 0.218 0.754- 10 2.35 26 2.38 31 2.51
29 0.406 0.338 0.601- 18 2.32 22 2.35 15 2.37 31 2.39
30 0.378 0.435 0.921- 32 2.34 17 2.34 16 2.35 21 2.36
31 0.664 0.334 0.726- 13 2.33 29 2.39 32 2.40 10 2.48 28 2.51
32 0.644 0.444 0.817- 30 2.34 14 2.35 27 2.37 31 2.40
33 0.669 0.605 0.779- 27 1.61
34 0.503 0.639 0.537- 35 1.04
35 0.386 0.617 0.509- 34 1.04 25 1.83
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)
0.915921380 0.527805260 0.097981450
0.865437550 0.243437420 0.423229960
0.128777600 0.453448370 0.187902090
0.130024800 0.290954360 0.350257170
0.842461220 0.329702480 0.026202840
0.961226740 0.422631180 0.518189390
0.092810540 0.332859270 0.148730390
0.189055180 0.410418960 0.378810070
0.810679900 0.546303020 0.517113820
0.774089700 0.247681170 0.874006440
0.047668230 0.517353540 0.644945750
0.028993190 0.212543760 0.759666460
0.906029840 0.311804300 0.600872590
0.885202580 0.440536270 0.950901610
0.158450480 0.328203180 0.731034390
0.115457150 0.439222200 0.809789760
0.398398830 0.491952260 0.110943490
0.402885520 0.261329560 0.438122670
0.679390750 0.470085850 0.191045060
0.645807410 0.319170680 0.354461770
0.335012480 0.329916290 0.021514570
0.426068900 0.442485440 0.497245170
0.592890490 0.348794130 0.145774310
0.698588390 0.435995090 0.398996040
0.349333830 0.540240470 0.602649190
0.278899710 0.241675030 0.876691870
0.616074650 0.542353600 0.690370190
0.529543800 0.218465100 0.754137750
0.405980270 0.337672450 0.601358850
0.377780850 0.435459810 0.921473490
0.663965040 0.333687370 0.725503710
0.643897810 0.444409440 0.817034360
0.669127210 0.604817460 0.779032400
0.503247590 0.638598700 0.536532630
0.386280650 0.616658690 0.509370560
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91592138 0.52780526 0.09798145
0.86543755 0.24343742 0.42322996
0.12877760 0.45344837 0.18790209
0.13002480 0.29095436 0.35025717
0.84246122 0.32970248 0.02620284
0.96122674 0.42263118 0.51818939
0.09281054 0.33285927 0.14873039
0.18905518 0.41041896 0.37881007
0.81067990 0.54630302 0.51711382
0.77408970 0.24768117 0.87400644
0.04766823 0.51735354 0.64494575
0.02899319 0.21254376 0.75966646
0.90602984 0.31180430 0.60087259
0.88520258 0.44053627 0.95090161
0.15845048 0.32820318 0.73103439
0.11545715 0.43922220 0.80978976
0.39839883 0.49195226 0.11094349
0.40288552 0.26132956 0.43812267
0.67939075 0.47008585 0.19104506
0.64580741 0.31917068 0.35446177
0.33501248 0.32991629 0.02151457
0.42606890 0.44248544 0.49724517
0.59289049 0.34879413 0.14577431
0.69858839 0.43599509 0.39899604
0.34933383 0.54024047 0.60264919
0.27889971 0.24167503 0.87669187
0.61607465 0.54235360 0.69037019
0.52954380 0.21846510 0.75413775
0.40598027 0.33767245 0.60135885
0.37778085 0.43545981 0.92147349
0.66396504 0.33368737 0.72550371
0.64389781 0.44440944 0.81703436
0.66912721 0.60481746 0.77903240
0.50324759 0.63859870 0.53653263
0.38628065 0.61665869 0.50937056
position of ions in cartesian coordinates (Angst):
7.01879713 10.37828761 1.06185045
6.63193449 4.78673433 4.58665312
0.98683563 8.91620064 2.03634380
0.99639304 5.72106468 3.79582802
6.45586457 6.48297283 0.28396699
7.36597663 8.31023916 5.61575315
0.71121645 6.54504511 1.61182991
1.44874875 8.07010905 4.10526322
6.21232114 10.74201091 5.60409692
5.93192678 4.87017961 9.47183503
0.36528641 10.17277439 6.98944478
0.22217771 4.17926921 8.23270294
6.94299727 6.13103913 6.51181248
6.78339589 8.66230873 10.30516798
1.21422187 6.45349195 7.92240975
0.88475969 8.63647004 8.77590217
3.05297007 9.67330648 1.20232345
3.08735203 5.13854927 4.74804929
5.20623926 9.24334508 2.07040499
4.94888676 6.27588500 3.84139436
2.56723414 6.48717700 0.23315899
3.26500859 8.70063546 5.38877519
4.54337911 6.85837386 1.57979410
5.35335269 8.57301505 4.32402382
2.67698007 10.62280239 6.53106596
2.13723637 4.75208028 9.50093774
4.72104165 10.66435307 7.48172125
4.05794709 4.29570111 8.17278687
3.11106741 6.63968715 6.51708221
2.89497243 8.56248979 9.98624779
5.08803050 6.56132813 7.86247234
4.93425331 8.73846726 8.85441379
5.12758872 11.89258620 8.44257667
3.85643661 12.55683010 5.81454361
2.96010725 12.12542149 5.52018120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 655268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 4133 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6014078E+03 (-0.3899840E+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 = 8871.35481977
-Hartree energ DENC = -12160.61561559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55472342
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00177890
eigenvalues EBANDS = -186.23648324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 601.40784463 eV
energy without entropy = 601.40606573 energy(sigma->0) = 601.40725166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.6936488E+03 (-0.6589648E+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 = 8871.35481977
-Hartree energ DENC = -12160.61561559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55472342
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00050875
eigenvalues EBANDS = -879.88398302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.24092530 eV
energy without entropy = -92.24143405 energy(sigma->0) = -92.24109488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7358450E+02 (-0.7195912E+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 = 8871.35481977
-Hartree energ DENC = -12160.61561559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55472342
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00059499
eigenvalues EBANDS = -953.46737862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.82542464 eV
energy without entropy = -165.82482965 energy(sigma->0) = -165.82522631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2681585E+01 (-0.2665170E+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 = 8871.35481977
-Hartree energ DENC = -12160.61561559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55472342
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00008755
eigenvalues EBANDS = -956.14947067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.50700926 eV
energy without entropy = -168.50692170 energy(sigma->0) = -168.50698007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.1399123E+00 (-0.1398584E+00)
number of electron 136.0000040 magnetization 30.3109694
augmentation part -6.9536716 magnetization 26.9186722
Broyden mixing:
rms(total) = 0.25676E+01 rms(broyden)= 0.25672E+01
rms(prec ) = 0.26735E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12160.61561559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55472342
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00008165
eigenvalues EBANDS = -956.28938884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.64692152 eV
energy without entropy = -168.64683987 energy(sigma->0) = -168.64689430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2441474E+02 (-0.6477207E+01)
number of electron 136.0000040 magnetization 25.3190656
augmentation part -7.0041168 magnetization 21.7540856
Broyden mixing:
rms(total) = 0.16007E+01 rms(broyden)= 0.16005E+01
rms(prec ) = 0.16532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12248.51444855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.86777433
PAW double counting = 6152.14003584 -5592.63576201
entropy T*S EENTRO = 0.00575818
eigenvalues EBANDS = -861.80259779
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.23218120 eV
energy without entropy = -144.23793938 energy(sigma->0) = -144.23410060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6339803E+00 (-0.1629727E+01)
number of electron 136.0000037 magnetization 20.9061655
augmentation part -7.0796028 magnetization 17.1121466
Broyden mixing:
rms(total) = 0.10736E+01 rms(broyden)= 0.10735E+01
rms(prec ) = 0.11018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
1.5047 0.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12311.14620299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.63741776
PAW double counting = 9476.95809470 -8918.56596726
entropy T*S EENTRO = 0.00992825
eigenvalues EBANDS = -800.65924332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.59820092 eV
energy without entropy = -143.60812917 energy(sigma->0) = -143.60151033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1294616E+01 (-0.2691753E+00)
number of electron 136.0000038 magnetization 16.1316984
augmentation part -7.0244951 magnetization 12.4021917
Broyden mixing:
rms(total) = 0.69865E+00 rms(broyden)= 0.69863E+00
rms(prec ) = 0.70895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.2656 1.0310 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12345.54897680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.49515316
PAW double counting = 11764.89009334 -11206.96151285
entropy T*S EENTRO = 0.00773093
eigenvalues EBANDS = -767.22760538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.89281647 eV
energy without entropy = -144.90054740 energy(sigma->0) = -144.89539345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5155725E+01 (-0.3282486E+00)
number of electron 136.0000039 magnetization 14.0163116
augmentation part -6.9211768 magnetization 10.8234599
Broyden mixing:
rms(total) = 0.52707E+00 rms(broyden)= 0.52701E+00
rms(prec ) = 0.53780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.4870 1.0173 0.7257 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12376.31920672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.35557522
PAW double counting = 13212.84527751 -12655.13914576
entropy T*S EENTRO = -0.01331084
eigenvalues EBANDS = -739.50918798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.04854155 eV
energy without entropy = -150.03523071 energy(sigma->0) = -150.04410460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3060496E+01 (-0.8874656E-01)
number of electron 136.0000038 magnetization 8.0239783
augmentation part -6.9185258 magnetization 5.1579694
Broyden mixing:
rms(total) = 0.42780E+00 rms(broyden)= 0.42780E+00
rms(prec ) = 0.43313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
3.0222 1.3057 1.3057 0.7647 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12389.46450383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.59711709
PAW double counting = 13481.60296686 -12923.94136078
entropy T*S EENTRO = -0.01787048
eigenvalues EBANDS = -728.13375980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.10903766 eV
energy without entropy = -153.09116717 energy(sigma->0) = -153.10308083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1017267E+02 (-0.8724612E+00)
number of electron 136.0000037 magnetization 5.4302915
augmentation part -6.9570777 magnetization 3.5032579
Broyden mixing:
rms(total) = 0.34186E+00 rms(broyden)= 0.34176E+00
rms(prec ) = 0.36276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
3.9051 1.9665 0.8021 0.8021 0.8463 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12410.53811830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.95388703
PAW double counting = 13646.38786482 -13088.58549137
entropy T*S EENTRO = 0.00730875
eigenvalues EBANDS = -712.04199041
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.28170609 eV
energy without entropy = -163.28901484 energy(sigma->0) = -163.28414234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4666031E+01 (-0.3399049E+00)
number of electron 136.0000037 magnetization 3.5023035
augmentation part -6.9495409 magnetization 2.1345538
Broyden mixing:
rms(total) = 0.23767E+00 rms(broyden)= 0.23765E+00
rms(prec ) = 0.25539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
4.5810 2.3712 0.9481 0.9481 0.8775 0.6756 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12405.85920813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.31131757
PAW double counting = 13291.81811283 -12733.75171617
entropy T*S EENTRO = -0.00549255
eigenvalues EBANDS = -718.28072328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.94773741 eV
energy without entropy = -167.94224486 energy(sigma->0) = -167.94590656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3008145E+01 (-0.3071374E+00)
number of electron 136.0000038 magnetization 2.2407714
augmentation part -6.9070068 magnetization 1.3979751
Broyden mixing:
rms(total) = 0.13105E+00 rms(broyden)= 0.13092E+00
rms(prec ) = 0.14656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
5.9352 2.5167 0.9658 0.9658 0.9737 0.9737 0.6215 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12394.78684911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.70241851
PAW double counting = 12843.36850446 -12285.08506508
entropy T*S EENTRO = 0.00646247
eigenvalues EBANDS = -730.19912433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95588264 eV
energy without entropy = -170.96234511 energy(sigma->0) = -170.95803679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1195443E+01 (-0.8659422E-01)
number of electron 136.0000038 magnetization 1.4374857
augmentation part -6.9044822 magnetization 0.8316065
Broyden mixing:
rms(total) = 0.83855E-01 rms(broyden)= 0.83839E-01
rms(prec ) = 0.98589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
6.6866 2.5528 1.6903 0.9761 0.9761 0.8796 0.7550 0.6105 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12389.03055871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.54303258
PAW double counting = 12765.11708863 -12206.83214486
entropy T*S EENTRO = 0.02124159
eigenvalues EBANDS = -736.32652746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.15132592 eV
energy without entropy = -172.17256751 energy(sigma->0) = -172.15840645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6148665E+00 (-0.4663922E-01)
number of electron 136.0000038 magnetization 0.9092869
augmentation part -6.9227012 magnetization 0.4775140
Broyden mixing:
rms(total) = 0.57865E-01 rms(broyden)= 0.57844E-01
rms(prec ) = 0.68650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
7.3361 2.6687 2.0974 0.9561 0.9561 1.0682 0.9264 0.6052 0.6571 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12379.02374558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19492269
PAW double counting = 12744.49306025 -12186.23095948
entropy T*S EENTRO = 0.02420546
eigenvalues EBANDS = -746.27643783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.76619242 eV
energy without entropy = -172.79039788 energy(sigma->0) = -172.77426090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4150144E+00 (-0.1295386E-01)
number of electron 136.0000038 magnetization 0.6150236
augmentation part -6.9270753 magnetization 0.3176513
Broyden mixing:
rms(total) = 0.33901E-01 rms(broyden)= 0.33895E-01
rms(prec ) = 0.41740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
7.6295 2.7643 2.3092 0.9582 0.9582 1.1554 1.1554 0.7788 0.6082 0.6417
0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12370.72422031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80137221
PAW double counting = 12691.79490484 -12133.52209497
entropy T*S EENTRO = 0.02306086
eigenvalues EBANDS = -754.39409251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.18120684 eV
energy without entropy = -173.20426770 energy(sigma->0) = -173.18889379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1952459E+00 (-0.4690598E-02)
number of electron 136.0000038 magnetization 0.4158673
augmentation part -6.9229435 magnetization 0.2029026
Broyden mixing:
rms(total) = 0.23008E-01 rms(broyden)= 0.22997E-01
rms(prec ) = 0.29178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
7.8417 2.8219 2.7036 1.3615 1.3615 0.9500 0.9500 0.9289 0.7454 0.6657
0.6167 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12365.67343572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10047837
PAW double counting = 12673.59221277 -12115.33067626
entropy T*S EENTRO = 0.02225638
eigenvalues EBANDS = -759.32893896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.37645270 eV
energy without entropy = -173.39870908 energy(sigma->0) = -173.38387149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1163216E+00 (-0.1562978E-02)
number of electron 136.0000038 magnetization 0.2519808
augmentation part -6.9243755 magnetization 0.1064444
Broyden mixing:
rms(total) = 0.12619E-01 rms(broyden)= 0.12618E-01
rms(prec ) = 0.16863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
8.0702 3.0299 3.0299 1.5844 0.9519 0.9519 1.2374 1.2374 0.7879 0.7879
0.6551 0.6151 0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12361.22678072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.28797600
PAW double counting = 12675.52293660 -12117.28470256
entropy T*S EENTRO = 0.02148478
eigenvalues EBANDS = -763.68034384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.49277429 eV
energy without entropy = -173.51425907 energy(sigma->0) = -173.49993588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.6838860E-01 (-0.8848649E-03)
number of electron 136.0000038 magnetization 0.1761905
augmentation part -6.9276425 magnetization 0.0760592
Broyden mixing:
rms(total) = 0.88999E-02 rms(broyden)= 0.88953E-02
rms(prec ) = 0.11343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
8.1706 3.2964 3.1213 1.7668 0.9486 0.9486 1.2264 1.2264 1.0010 0.7857
0.6810 0.6810 0.6100 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12358.22283447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.39863426
PAW double counting = 12683.04033237 -12124.81289368
entropy T*S EENTRO = 0.02103468
eigenvalues EBANDS = -766.63077500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56116289 eV
energy without entropy = -173.58219757 energy(sigma->0) = -173.56817445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4078456E-01 (-0.2501565E-03)
number of electron 136.0000038 magnetization 0.1117381
augmentation part -6.9280780 magnetization 0.0354440
Broyden mixing:
rms(total) = 0.64937E-02 rms(broyden)= 0.64929E-02
rms(prec ) = 0.81895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
8.2641 3.9108 2.8610 2.1186 1.3313 1.3313 0.9464 0.9464 1.1397 0.8847
0.8847 0.6713 0.6713 0.6093 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12356.63273597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.46112678
PAW double counting = 12685.96719806 -12127.74111074
entropy T*S EENTRO = 0.02089276
eigenvalues EBANDS = -768.19767223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60194745 eV
energy without entropy = -173.62284020 energy(sigma->0) = -173.60891170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2983054E-01 (-0.2738250E-03)
number of electron 136.0000038 magnetization 0.0697335
augmentation part -6.9278088 magnetization 0.0185359
Broyden mixing:
rms(total) = 0.36457E-02 rms(broyden)= 0.36448E-02
rms(prec ) = 0.46354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
8.3861 4.4073 3.0427 2.5324 1.7200 0.9467 0.9467 1.1986 1.1986 1.0273
0.8294 0.7822 0.6968 0.6159 0.6159 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12354.81213500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.51949338
PAW double counting = 12677.94208527 -12119.71457616
entropy T*S EENTRO = 0.02068193
eigenvalues EBANDS = -769.99094813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.63177799 eV
energy without entropy = -173.65245993 energy(sigma->0) = -173.63867197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1198075E-01 (-0.1289854E-03)
number of electron 136.0000038 magnetization 0.0500752
augmentation part -6.9275537 magnetization 0.0119670
Broyden mixing:
rms(total) = 0.27555E-02 rms(broyden)= 0.27550E-02
rms(prec ) = 0.33137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8709
8.5402 5.2014 3.1166 2.6041 1.9319 1.2607 1.2607 0.9467 0.9467 1.1166
0.8608 0.7387 0.7387 0.7051 0.6136 0.6136 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12353.94115437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.53694585
PAW double counting = 12677.93164582 -12119.70366947
entropy T*S EENTRO = 0.02062794
eigenvalues EBANDS = -770.85687028
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.64375874 eV
energy without entropy = -173.66438668 energy(sigma->0) = -173.65063472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3768094E-02 (-0.4435131E-04)
number of electron 136.0000038 magnetization 0.0296223
augmentation part -6.9276215 magnetization -0.0008882
Broyden mixing:
rms(total) = 0.19483E-02 rms(broyden)= 0.19482E-02
rms(prec ) = 0.23607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
8.8298 6.0632 2.9136 2.9136 2.2688 1.3626 1.3626 0.9469 0.9469 1.2297
0.9053 0.9053 0.7499 0.7499 0.6729 0.6112 0.6112 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12353.47576734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54231509
PAW double counting = 12680.09618775 -12121.86881188
entropy T*S EENTRO = 0.02061901
eigenvalues EBANDS = -771.32004675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.64752684 eV
energy without entropy = -173.66814585 energy(sigma->0) = -173.65439984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2390772E-02 (-0.4925315E-04)
number of electron 136.0000038 magnetization 0.0183777
augmentation part -6.9278918 magnetization -0.0027799
Broyden mixing:
rms(total) = 0.14220E-02 rms(broyden)= 0.14217E-02
rms(prec ) = 0.16909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
9.1202 6.6041 3.1385 3.1385 2.3865 1.4124 1.3009 1.3009 0.9466 0.9466
1.0724 0.9008 0.7704 0.7704 0.7562 0.6098 0.6098 0.6417 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12353.00351929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54650477
PAW double counting = 12681.25122427 -12123.02402778
entropy T*S EENTRO = 0.02058518
eigenvalues EBANDS = -771.79028269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.64991761 eV
energy without entropy = -173.67050279 energy(sigma->0) = -173.65677934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7387937E-03 (-0.1857251E-04)
number of electron 136.0000038 magnetization 0.0119955
augmentation part -6.9280018 magnetization -0.0035079
Broyden mixing:
rms(total) = 0.13021E-02 rms(broyden)= 0.13019E-02
rms(prec ) = 0.14805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
9.4186 6.9650 3.3227 3.3227 2.4038 1.6408 1.2857 1.2857 0.9467 0.9467
1.2015 0.9354 0.9354 0.7217 0.7217 0.6751 0.6100 0.6100 0.6318 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.79613749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54714062
PAW double counting = 12681.02942408 -12122.80190963
entropy T*S EENTRO = 0.02057845
eigenvalues EBANDS = -771.99807866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65065640 eV
energy without entropy = -173.67123485 energy(sigma->0) = -173.65751588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3444249E-03 (-0.7347141E-05)
number of electron 136.0000038 magnetization 0.0041106
augmentation part -6.9279573 magnetization -0.0072482
Broyden mixing:
rms(total) = 0.85913E-03 rms(broyden)= 0.85907E-03
rms(prec ) = 0.99041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0173
9.9421 7.3319 3.8513 3.2341 2.4193 2.1076 1.3673 1.3673 0.9468 0.9468
1.3169 1.0411 1.0411 0.7519 0.7519 0.7696 0.6889 0.6095 0.6095 0.6339
0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.65125800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54859558
PAW double counting = 12679.96088350 -12121.73317373
entropy T*S EENTRO = 0.02057604
eigenvalues EBANDS = -772.14204052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65100083 eV
energy without entropy = -173.67157686 energy(sigma->0) = -173.65785951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3576205E-03 (-0.1417486E-04)
number of electron 136.0000038 magnetization 0.0024212
augmentation part -6.9277103 magnetization -0.0030131
Broyden mixing:
rms(total) = 0.93491E-03 rms(broyden)= 0.93434E-03
rms(prec ) = 0.10191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
10.2065 7.4594 4.4628 3.1138 2.7356 2.2540 1.4883 1.3143 1.3143 0.9468
0.9468 1.1382 1.0472 0.8304 0.8304 0.7315 0.7315 0.7084 0.6101 0.6101
0.6339 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.47421347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.55059933
PAW double counting = 12678.50538588 -12120.27742634
entropy T*S EENTRO = 0.02057942
eigenvalues EBANDS = -772.31769207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65135845 eV
energy without entropy = -173.67193787 energy(sigma->0) = -173.65821825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1397787E-03 (-0.2750127E-05)
number of electron 136.0000038 magnetization 0.0015672
augmentation part -6.9276750 magnetization -0.0019442
Broyden mixing:
rms(total) = 0.75056E-03 rms(broyden)= 0.75048E-03
rms(prec ) = 0.80543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
10.4284 7.5639 4.9525 3.0270 3.0270 2.2283 1.6555 1.3115 1.3115 0.9469
0.9469 1.1119 1.0420 1.0420 0.7441 0.7441 0.7117 0.6451 0.6451 0.6707
0.6067 0.6067 0.5929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.45255981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.55004263
PAW double counting = 12678.93946095 -12120.71174067
entropy T*S EENTRO = 0.02057682
eigenvalues EBANDS = -772.33980035
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65149823 eV
energy without entropy = -173.67207504 energy(sigma->0) = -173.65835716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.5060891E-04 (-0.1039558E-05)
number of electron 136.0000038 magnetization 0.0003476
augmentation part -6.9277589 magnetization -0.0023116
Broyden mixing:
rms(total) = 0.32090E-03 rms(broyden)= 0.32069E-03
rms(prec ) = 0.34600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0641
10.9206 7.7413 5.4659 3.1357 3.1357 2.1351 1.9373 1.3830 1.3830 0.9469
0.9469 1.2342 1.1177 1.1177 0.7935 0.7935 0.7345 0.7345 0.7222 0.6943
0.6252 0.6252 0.6079 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.44569662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54965740
PAW double counting = 12679.41394258 -12121.18636047
entropy T*S EENTRO = 0.02057377
eigenvalues EBANDS = -772.34695816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65154883 eV
energy without entropy = -173.67212261 energy(sigma->0) = -173.65840676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.6834234E-04 (-0.8726031E-06)
number of electron 136.0000038 magnetization 0.0004115
augmentation part -6.9278208 magnetization -0.0010832
Broyden mixing:
rms(total) = 0.15755E-03 rms(broyden)= 0.15729E-03
rms(prec ) = 0.17032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0551
11.0128 7.7702 5.8172 3.2151 3.2151 2.2060 2.2060 1.3618 1.3618 0.9469
0.9469 1.3429 1.1496 1.1496 0.8652 0.7113 0.7113 0.7624 0.7624 0.7565
0.6418 0.6146 0.6146 0.6171 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.43028185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54962241
PAW double counting = 12680.02876466 -12121.80124267
entropy T*S EENTRO = 0.02057252
eigenvalues EBANDS = -772.36241489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65161718 eV
energy without entropy = -173.67218970 energy(sigma->0) = -173.65847468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4474722E-04 (-0.3152169E-06)
number of electron 136.0000038 magnetization 0.0003872
augmentation part -6.9278589 magnetization -0.0008174
Broyden mixing:
rms(total) = 0.25750E-03 rms(broyden)= 0.25744E-03
rms(prec ) = 0.27792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
11.1660 7.8360 6.0408 3.2012 3.2012 2.5453 2.1146 1.4881 1.3309 1.3309
0.9469 0.9469 1.2202 1.2202 0.9871 0.8183 0.8183 0.7106 0.7106 0.7323
0.7323 0.6269 0.6269 0.6081 0.6081 0.5726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8871.35481977
-Hartree energ DENC = -12352.43465345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54955261
PAW double counting = 12680.12486898 -12121.89738110
entropy T*S EENTRO = 0.02057239
eigenvalues EBANDS = -772.35812360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.65166192 eV
energy without entropy = -173.67223432 energy(sigma->0) = -173.65851939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------