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 22:41:03
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 0.912 0.529 0.107- 19 2.29 14 2.39 3 2.43
2 0.856 0.235 0.425- 4 2.37 13 2.40 20 2.51
3 0.130 0.452 0.192- 17 2.31 8 2.33 7 2.41 1 2.43
4 0.108 0.287 0.341- 2 2.37 7 2.37 18 2.38 8 2.48
5 0.831 0.333 0.021- 7 2.36 23 2.36 14 2.36 10 2.39
6 0.964 0.424 0.527- 8 2.35 11 2.38 13 2.41 24 2.53 9 2.57
7 0.089 0.334 0.139- 21 2.34 5 2.36 4 2.37 3 2.41
8 0.193 0.406 0.385- 3 2.33 22 2.33 6 2.35 4 2.48
9 0.828 0.544 0.511- 27 2.31 11 2.33 6 2.57
10 0.774 0.244 0.874- 28 2.32 5 2.39 12 2.40 31 2.52
11 0.052 0.519 0.650- 9 2.33 16 2.33 25 2.34 6 2.38
12 0.028 0.206 0.764- 26 2.36 10 2.40 15 2.53
13 0.904 0.310 0.597- 31 2.37 2 2.40 6 2.41 15 2.43
14 0.873 0.445 0.950- 32 2.30 5 2.36 16 2.37 1 2.39
15 0.149 0.325 0.736- 29 2.34 16 2.43 13 2.43 26 2.52 12 2.53
16 0.109 0.441 0.808- 11 2.33 14 2.37 30 2.38 15 2.43
17 0.400 0.483 0.116- 19 2.30 3 2.31 30 2.34
18 0.394 0.278 0.424- 29 2.35 20 2.38 4 2.38
19 0.679 0.474 0.194- 1 2.29 17 2.30 24 2.43 23 2.63
20 0.657 0.330 0.358- 24 1.87 18 2.38 23 2.40 2 2.51
21 0.339 0.328 0.015- 7 2.34 23 2.37 30 2.39 26 2.39
22 0.425 0.438 0.512- 8 2.33 25 2.35 29 2.38 24 2.41
23 0.582 0.348 0.146- 5 2.36 21 2.37 20 2.40 19 2.63
24 0.690 0.421 0.397- 20 1.87 22 2.41 19 2.43 6 2.53
25 0.330 0.546 0.577- 35 1.64 11 2.34 22 2.35 27 2.48
26 0.281 0.236 0.875- 12 2.36 21 2.39 28 2.40 15 2.52
27 0.627 0.548 0.669- 33 1.69 9 2.31 25 2.48 32 2.59
28 0.536 0.215 0.753- 10 2.32 26 2.40 31 2.62
29 0.403 0.332 0.617- 15 2.34 18 2.35 22 2.38 31 2.39
30 0.376 0.436 0.918- 32 2.30 17 2.34 16 2.38 21 2.39
31 0.670 0.337 0.731- 32 2.32 13 2.37 29 2.39 10 2.52 28 2.62
32 0.639 0.445 0.817- 30 2.30 14 2.30 31 2.32 27 2.59
33 0.668 0.618 0.753- 27 1.69
34 0.519 0.646 0.535- 35 0.88
35 0.438 0.617 0.557- 34 0.88 25 1.64
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)
0.912256390 0.528617800 0.106825690
0.856020340 0.235239580 0.425442350
0.129726610 0.451811790 0.192149720
0.107538500 0.287085780 0.340895930
0.830946630 0.332507340 0.020510460
0.964416680 0.424328550 0.526771770
0.089166680 0.333581910 0.139227800
0.192674130 0.406444200 0.385431120
0.828304000 0.543510960 0.510637230
0.774416210 0.244296720 0.873628620
0.051731030 0.518651410 0.649937100
0.028425750 0.206462340 0.763932040
0.904319040 0.310239430 0.596642420
0.873325070 0.444899350 0.949785450
0.148886530 0.325134960 0.736259850
0.108918750 0.441000580 0.807794530
0.400374660 0.482860320 0.116088430
0.393876730 0.277501090 0.424422350
0.679195450 0.473827620 0.193812070
0.657458950 0.329869530 0.358250430
0.339206820 0.327610100 0.015277070
0.425057590 0.438077430 0.512201110
0.581970280 0.348222370 0.145704800
0.690336850 0.421426360 0.396873650
0.330347960 0.545898700 0.577255620
0.280986390 0.236342240 0.875427560
0.627210410 0.547618530 0.668647680
0.535735440 0.214879580 0.753305930
0.403103660 0.331956820 0.616896190
0.376324990 0.435664420 0.918402230
0.669672410 0.336874330 0.731395600
0.638606150 0.444537390 0.817308690
0.667888960 0.618415990 0.753099690
0.519459910 0.646197270 0.535051700
0.437574330 0.617079320 0.556599350
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)
0.91225639 0.52861780 0.10682569
0.85602034 0.23523958 0.42544235
0.12972661 0.45181179 0.19214972
0.10753850 0.28708578 0.34089593
0.83094663 0.33250734 0.02051046
0.96441668 0.42432855 0.52677177
0.08916668 0.33358191 0.13922780
0.19267413 0.40644420 0.38543112
0.82830400 0.54351096 0.51063723
0.77441621 0.24429672 0.87362862
0.05173103 0.51865141 0.64993710
0.02842575 0.20646234 0.76393204
0.90431904 0.31023943 0.59664242
0.87332507 0.44489935 0.94978545
0.14888653 0.32513496 0.73625985
0.10891875 0.44100058 0.80779453
0.40037466 0.48286032 0.11608843
0.39387673 0.27750109 0.42442235
0.67919545 0.47382762 0.19381207
0.65745895 0.32986953 0.35825043
0.33920682 0.32761010 0.01527707
0.42505759 0.43807743 0.51220111
0.58197028 0.34822237 0.14570480
0.69033685 0.42142636 0.39687365
0.33034796 0.54589870 0.57725562
0.28098639 0.23634224 0.87542756
0.62721041 0.54761853 0.66864768
0.53573544 0.21487958 0.75330593
0.40310366 0.33195682 0.61689619
0.37632499 0.43566442 0.91840223
0.66967241 0.33687433 0.73139560
0.63860615 0.44453739 0.81730869
0.66788896 0.61841599 0.75309969
0.51945991 0.64619727 0.53505170
0.43757433 0.61707932 0.55659935
position of ions in cartesian coordinates (Angst):
6.99071194 10.39426466 1.15769778
6.55976947 4.62553939 4.61062936
0.99410799 8.88402041 2.08237647
0.82407828 5.64499640 3.69437783
6.36762712 6.53812508 0.22227719
7.39042146 8.34361471 5.70876263
0.68329319 6.55925445 1.50884787
1.47648113 7.99195295 4.17701726
6.34737638 10.68711036 5.53390843
5.93442886 4.80363084 9.46774050
0.39642006 10.19829454 7.04353734
0.21782936 4.05968964 8.27893014
6.92988724 6.10026894 6.46596903
6.69237734 8.74810041 10.29307187
1.14093237 6.39316123 7.97903942
0.83465527 8.67143850 8.75427935
3.06811106 9.49453076 1.25808050
3.01831677 5.45653168 4.59957536
5.20474265 9.31691987 2.10039179
5.03817368 6.48625756 3.88245306
2.59937578 6.44183016 0.16556158
3.25725882 8.61396031 5.55085660
4.45969645 6.84713128 1.57904080
5.29012032 8.28654866 4.30102293
2.53148945 10.73406073 6.25586924
2.15322681 4.64722110 9.48723608
4.80637609 10.76787792 7.24630876
4.10539425 4.22519867 8.16377222
3.08902366 6.52730015 6.68546440
2.88381603 8.56651306 9.95296375
5.13176665 6.62399364 7.92632428
4.89370279 8.74098315 8.85738677
5.11809989 12.15997545 8.16153715
3.98067324 12.70624154 5.79849439
3.35317585 12.13369238 6.03201187
--------------------------------------------------------------------------------------------------------
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 254507. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3175. 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 1365
Maximum index for augmentation-charges 1474 (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) : 0.6016443E+03 (-0.3897148E+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 = 8843.77413698
-Hartree energ DENC = -12116.26600053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.04441793
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00705665
eigenvalues EBANDS = -203.28454684
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 601.64429655 eV
energy without entropy = 601.63723989 energy(sigma->0) = 601.64194433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.6905473E+03 (-0.6577233E+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 = 8843.77413698
-Hartree energ DENC = -12116.26600053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.04441793
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01527329
eigenvalues EBANDS = -893.80951507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.90300163 eV
energy without entropy = -88.88772834 energy(sigma->0) = -88.89791053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7340700E+02 (-0.7173499E+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 = 8843.77413698
-Hartree energ DENC = -12116.26600053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.04441793
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00971923
eigenvalues EBANDS = -967.22207008
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.31000257 eV
energy without entropy = -162.30028334 energy(sigma->0) = -162.30676283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.2714388E+01 (-0.2698195E+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 = 8843.77413698
-Hartree energ DENC = -12116.26600053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.04441793
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01099694
eigenvalues EBANDS = -969.93518071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.02439092 eV
energy without entropy = -165.01339398 energy(sigma->0) = -165.02072527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.1185477E+00 (-0.1184931E+00)
number of electron 136.0000004 magnetization 30.3230827
augmentation part -6.9370325 magnetization 26.8697318
Broyden mixing:
rms(total) = 0.26214E+01 rms(broyden)= 0.26210E+01
rms(prec ) = 0.27362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12116.26600053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.04441793
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01103650
eigenvalues EBANDS = -970.05368889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.14293866 eV
energy without entropy = -165.13190216 energy(sigma->0) = -165.13925982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2511195E+02 (-0.6582786E+01)
number of electron 136.0000003 magnetization 25.4030884
augmentation part -6.9862738 magnetization 21.9219273
Broyden mixing:
rms(total) = 0.16049E+01 rms(broyden)= 0.16047E+01
rms(prec ) = 0.16619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12210.63607848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.08970391
PAW double counting = 6189.91853289 -5630.54773227
entropy T*S EENTRO = -0.01594496
eigenvalues EBANDS = -868.52199098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.03099302 eV
energy without entropy = -140.01504806 energy(sigma->0) = -140.02567803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.1544553E+01 (-0.1518093E+01)
number of electron 136.0000002 magnetization 20.7001503
augmentation part -7.0409704 magnetization 17.1875642
Broyden mixing:
rms(total) = 0.10635E+01 rms(broyden)= 0.10634E+01
rms(prec ) = 0.10921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
1.5177 0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12273.15651079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.77414990
PAW double counting = 9461.01938975 -8902.83299751
entropy T*S EENTRO = -0.01470686
eigenvalues EBANDS = -806.58938907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.48643969 eV
energy without entropy = -138.47173283 energy(sigma->0) = -138.48153741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.1570117E+01 (-0.2586858E+00)
number of electron 136.0000002 magnetization 16.2126617
augmentation part -6.9925105 magnetization 12.9691975
Broyden mixing:
rms(total) = 0.70421E+00 rms(broyden)= 0.70420E+00
rms(prec ) = 0.71533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.2513 0.9526 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12313.86507229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.68560855
PAW double counting = 11938.96908558 -11381.34627999
entropy T*S EENTRO = -0.00626230
eigenvalues EBANDS = -766.98434360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.05655648 eV
energy without entropy = -140.05029417 energy(sigma->0) = -140.05446904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.4620969E+01 (-0.2086779E+00)
number of electron 136.0000002 magnetization 13.2401344
augmentation part -6.9177106 magnetization 10.6564471
Broyden mixing:
rms(total) = 0.52302E+00 rms(broyden)= 0.52299E+00
rms(prec ) = 0.52993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.5310 0.9222 0.9222 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12344.73893054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.30634008
PAW double counting = 13326.38394879 -12768.99705770
entropy T*S EENTRO = 0.00597758
eigenvalues EBANDS = -738.88704810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.67752537 eV
energy without entropy = -144.68350295 energy(sigma->0) = -144.67951790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.4362484E+01 (-0.1368650E+00)
number of electron 136.0000003 magnetization 7.5098448
augmentation part -6.9051505 magnetization 5.3827736
Broyden mixing:
rms(total) = 0.41477E+00 rms(broyden)= 0.41476E+00
rms(prec ) = 0.41866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
3.1218 1.5227 1.0261 0.8112 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12361.76969520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.16117533
PAW double counting = 13660.72793970 -13103.36540109
entropy T*S EENTRO = 0.01300351
eigenvalues EBANDS = -724.34660590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.04000964 eV
energy without entropy = -149.05301315 energy(sigma->0) = -149.04434414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) :-0.9842613E+01 (-0.7234707E+00)
number of electron 136.0000003 magnetization 4.1648601
augmentation part -6.8954779 magnetization 2.9523324
Broyden mixing:
rms(total) = 0.26972E+00 rms(broyden)= 0.26968E+00
rms(prec ) = 0.27947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
4.2652 2.1245 0.8612 0.8612 0.6093 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12380.02339088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.53368487
PAW double counting = 13686.68660917 -13129.13510371
entropy T*S EENTRO = -0.01021673
eigenvalues EBANDS = -710.72876045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.88262279 eV
energy without entropy = -158.87240606 energy(sigma->0) = -158.87921721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.5809376E+01 (-0.4710274E+00)
number of electron 136.0000003 magnetization 2.4059301
augmentation part -6.8809027 magnetization 1.8207551
Broyden mixing:
rms(total) = 0.17417E+00 rms(broyden)= 0.17415E+00
rms(prec ) = 0.18935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
5.2293 2.4668 1.0476 1.0476 0.8334 0.7251 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12378.58822719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.32713174
PAW double counting = 13321.28363662 -12763.47048942
entropy T*S EENTRO = -0.00592681
eigenvalues EBANDS = -714.44578530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.69199917 eV
energy without entropy = -164.68607236 energy(sigma->0) = -164.69002356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2689847E+01 (-0.2502341E+00)
number of electron 136.0000003 magnetization 1.4367974
augmentation part -6.8616939 magnetization 1.1220064
Broyden mixing:
rms(total) = 0.10361E+00 rms(broyden)= 0.10358E+00
rms(prec ) = 0.11947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
6.3387 2.6277 1.2333 0.9680 0.9680 0.9683 0.6128 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12368.03362870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.40429522
PAW double counting = 12979.02056184 -12421.03382071
entropy T*S EENTRO = 0.01149124
eigenvalues EBANDS = -725.80407974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.38184661 eV
energy without entropy = -167.39333785 energy(sigma->0) = -167.38567702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9930177E+00 (-0.7650424E-01)
number of electron 136.0000003 magnetization 0.8850294
augmentation part -6.8611661 magnetization 0.7131648
Broyden mixing:
rms(total) = 0.67965E-01 rms(broyden)= 0.67954E-01
rms(prec ) = 0.81427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
6.8362 2.6534 1.8075 1.0177 1.0177 0.8203 0.8203 0.6177 0.6438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12358.28419965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.28405498
PAW double counting = 12877.94281765 -12319.93968612
entropy T*S EENTRO = 0.01680390
eigenvalues EBANDS = -735.68846980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.37486433 eV
energy without entropy = -168.39166823 energy(sigma->0) = -168.38046563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.4776942E+00 (-0.2074600E-01)
number of electron 136.0000003 magnetization 0.4981710
augmentation part -6.8710524 magnetization 0.4115848
Broyden mixing:
rms(total) = 0.40519E-01 rms(broyden)= 0.40510E-01
rms(prec ) = 0.50410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8292
7.2670 2.7619 2.3305 1.0333 1.0333 0.9873 0.9161 0.7209 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12350.08187239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.84390928
PAW double counting = 12881.63723903 -12323.66116188
entropy T*S EENTRO = 0.01877927
eigenvalues EBANDS = -743.78355798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.85255856 eV
energy without entropy = -168.87133782 energy(sigma->0) = -168.85881831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.2951324E+00 (-0.6573130E-02)
number of electron 136.0000003 magnetization 0.2869731
augmentation part -6.8783855 magnetization 0.2567516
Broyden mixing:
rms(total) = 0.24881E-01 rms(broyden)= 0.24873E-01
rms(prec ) = 0.32091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
7.4631 2.7155 2.5399 1.4662 1.0266 1.0266 0.9125 0.9125 0.7056 0.6166
0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12343.27928695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27291639
PAW double counting = 12870.04766125 -12312.08742632
entropy T*S EENTRO = 0.01960788
eigenvalues EBANDS = -750.43725510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.14769096 eV
energy without entropy = -169.16729884 energy(sigma->0) = -169.15422692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1386857E+00 (-0.1610100E-02)
number of electron 136.0000003 magnetization 0.1706235
augmentation part -6.8790068 magnetization 0.1584155
Broyden mixing:
rms(total) = 0.13834E-01 rms(broyden)= 0.13833E-01
rms(prec ) = 0.19642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
7.5611 2.9198 2.6486 1.9236 1.0490 1.0490 1.0797 0.8410 0.8410 0.6838
0.6131 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12338.72851082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.50157751
PAW double counting = 12858.51747928 -12300.57304339
entropy T*S EENTRO = 0.02016886
eigenvalues EBANDS = -754.88281773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.28637663 eV
energy without entropy = -169.30654549 energy(sigma->0) = -169.29309959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.9211586E-01 (-0.8247879E-03)
number of electron 136.0000003 magnetization 0.1066980
augmentation part -6.8787608 magnetization 0.1031444
Broyden mixing:
rms(total) = 0.86992E-02 rms(broyden)= 0.86976E-02
rms(prec ) = 0.11937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
7.6282 2.9797 2.9797 2.0514 1.0480 1.0480 1.2182 0.8704 0.8704 0.7616
0.6654 0.6107 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12334.43780723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67588469
PAW double counting = 12844.17879077 -12286.24864450
entropy T*S EENTRO = 0.02034942
eigenvalues EBANDS = -759.07722094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.37849250 eV
energy without entropy = -169.39884192 energy(sigma->0) = -169.38527564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4643253E-01 (-0.2269003E-03)
number of electron 136.0000003 magnetization 0.0612016
augmentation part -6.8791808 magnetization 0.0594456
Broyden mixing:
rms(total) = 0.56458E-02 rms(broyden)= 0.56457E-02
rms(prec ) = 0.78514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
7.6371 3.3195 3.3195 1.9765 1.5715 1.0564 1.0564 1.0451 0.8610 0.8610
0.6957 0.6437 0.6078 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12332.56619485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74266498
PAW double counting = 12847.77349893 -12289.85018709
entropy T*S EENTRO = 0.02032835
eigenvalues EBANDS = -760.92163007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.42492503 eV
energy without entropy = -169.44525338 energy(sigma->0) = -169.43170115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.3332644E-01 (-0.2074355E-03)
number of electron 136.0000003 magnetization 0.0331997
augmentation part -6.8800054 magnetization 0.0316282
Broyden mixing:
rms(total) = 0.38727E-02 rms(broyden)= 0.38720E-02
rms(prec ) = 0.51232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
7.6360 4.2030 3.0733 2.0367 2.0367 1.0518 1.0518 1.2203 0.8959 0.8959
0.8320 0.6993 0.6099 0.6184 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8843.77413698
-Hartree energ DENC = -12330.87218418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79336042
PAW double counting = 12852.14287782 -12294.22265977
entropy T*S EENTRO = 0.02034962
eigenvalues EBANDS = -762.59519922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.45825147 eV
energy without entropy = -169.47860109 energy(sigma->0) = -169.46503468
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----------------------------------------- Iteration 1( 21) ---------------------------------------