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 2023.05.13 22:48:43
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.176 0.504 0.783- 2 1.74
2 0.482 0.478 0.731- 1 1.74 10 2.36 17 2.55
3 0.846 0.960 0.620- 15 1.31 10 1.40 9 1.60 11 1.95 17 1.96 7 2.16 12 2.29
4 0.453 0.667 0.401- 22 0.59 14 1.56 18 1.66 6 2.07 8 2.11 16 2.29 13 2.39
5 0.985 0.201 0.273- 21 1.93 6 2.20 18 2.37 6 3.32
6 0.249 0.564 0.305- 18 0.61 4 2.07 5 2.20 16 2.30 14 2.46 5 3.32
7 0.603 0.589 0.593- 11 1.56 3 2.16
8 0.192 0.931 0.465- 13 1.47 4 2.11
9 0.116 0.831 0.661- 3 1.60
10 0.799 0.164 0.674- 3 1.40 17 1.52 2 2.36
11 0.597 0.261 0.587- 15 1.53 7 1.56 12 1.62 3 1.95
12 0.277 0.174 0.608- 17 1.29 11 1.62 3 2.29
13 0.255 0.131 0.406- 8 1.47 4 2.39
14 0.649 0.842 0.351- 21 1.08 4 1.56 6 2.46
15 0.770 0.022 0.553- 3 1.31 11 1.53
16 0.906 0.502 0.393- 4 2.29 6 2.30
17 0.090 0.270 0.652- 12 1.29 10 1.52 3 1.96 2 2.55
18 0.318 0.505 0.329- 6 0.61 4 1.66 5 2.37
19 0.663 0.913 0.016-
20 0.005 0.001 0.974-
21 0.823 0.990 0.353- 14 1.08 5 1.93
22 0.363 0.748 0.408- 4 0.59
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic 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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.175968130 0.504172940 0.783294090
0.481967050 0.478205280 0.731371520
0.846082810 0.960362570 0.620154770
0.452792450 0.666590200 0.401465600
0.985233250 0.200904960 0.272887310
0.248682550 0.563601330 0.305176370
0.603226530 0.589234480 0.592635950
0.192224180 0.930512730 0.464754140
0.116005340 0.831294600 0.660818240
0.798940310 0.164422170 0.673991890
0.596963700 0.261203540 0.586618380
0.276702840 0.173582740 0.607806060
0.254856790 0.131365670 0.405958230
0.649496190 0.842284810 0.351027040
0.769631630 0.021520920 0.553484560
0.906265960 0.501709390 0.392867720
0.090470910 0.270344140 0.652469740
0.317666090 0.504818190 0.329116350
0.662580420 0.912951030 0.016123940
0.005062560 0.001390260 0.973597560
0.822623720 0.990247600 0.352569470
0.362643180 0.747657110 0.408374200
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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 = 1 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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
non-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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.17596813 0.50417294 0.78329409
0.48196705 0.47820528 0.73137152
0.84608281 0.96036257 0.62015477
0.45279245 0.66659020 0.40146560
0.98523325 0.20090496 0.27288731
0.24868255 0.56360133 0.30517637
0.60322653 0.58923448 0.59263595
0.19222418 0.93051273 0.46475414
0.11600534 0.83129460 0.66081824
0.79894031 0.16442217 0.67399189
0.59696370 0.26120354 0.58661838
0.27670284 0.17358274 0.60780606
0.25485679 0.13136567 0.40595823
0.64949619 0.84228481 0.35102704
0.76963163 0.02152092 0.55348456
0.90626596 0.50170939 0.39286772
0.09047091 0.27034414 0.65246974
0.31766609 0.50481819 0.32911635
0.66258042 0.91295103 0.01612394
0.00506256 0.00139026 0.97359756
0.82262372 0.99024760 0.35256947
0.36264318 0.74765711 0.40837420
position of ions in cartesian coordinates (Angst):
0.83360854 2.38840334 14.39127432
2.28320805 2.26538753 13.43731341
4.00812271 4.54949679 11.39395475
2.14500009 3.15781776 7.37603112
4.66731592 0.95174104 5.01369305
1.17807638 2.66993167 5.60693220
2.85764694 2.79136283 10.88835808
0.91061784 4.40809004 8.53881627
0.54954862 3.93806697 12.14105493
3.78479596 0.77891221 12.38309124
2.82797823 1.23739169 10.77779871
1.31081606 0.82230831 11.16707487
1.20732543 0.62231465 7.45857313
3.07683882 3.99013056 6.44933556
3.64595283 0.10195041 10.16903898
4.29322654 2.37673284 7.21806433
0.42858513 1.28069318 11.98766994
1.50487004 2.39146007 6.04677571
3.13882235 4.32489553 0.29624128
0.02398271 0.00658604 17.88767431
3.89699067 4.69107025 6.47767426
1.71793866 3.54185360 7.50296117
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3211. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 931 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2950999E+04 (-0.7223429E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -25905.73710373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.18089746
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00149499
eigenvalues EBANDS = 0.92294070
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2950.99902564 eV
energy without entropy = 2951.00052063 energy(sigma->0) = 2950.99952397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2071600E+04 (-0.1992468E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -25905.73710373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.18089746
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00844071
eigenvalues EBANDS = -2070.67004964
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 879.39908958 eV
energy without entropy = 879.40753029 energy(sigma->0) = 879.40190315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.4537149E+03 (-0.4371950E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -25905.73710373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.18089746
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00393759
eigenvalues EBANDS = -2524.39734578
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.68417174 eV
energy without entropy = 425.68023416 energy(sigma->0) = 425.68285921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4014084E+02 (-0.3846966E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -25905.73710373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.18089746
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00911476
eigenvalues EBANDS = -2564.52513814
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.54332704 eV
energy without entropy = 385.55244180 energy(sigma->0) = 385.54636529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.1879971E+01 (-0.1864945E+01)
number of electron 169.9999994 magnetization
augmentation part 54.8116892 magnetization
Broyden mixing:
rms(total) = 0.72063E+02 rms(broyden)= 0.72062E+02
rms(prec ) = 0.72090E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -25905.73710373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.18089746
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00628862
eigenvalues EBANDS = -2566.40793560
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.66335571 eV
energy without entropy = 383.66964433 energy(sigma->0) = 383.66545192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.3987398E+02 (-0.1414951E+02)
number of electron 169.9999920 magnetization
augmentation part 50.4945496 magnetization
Broyden mixing:
rms(total) = 0.39217E+02 rms(broyden)= 0.39217E+02
rms(prec ) = 0.39258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1612
2.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26205.86335203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.57556992
PAW double counting = 380365.85365620 -380658.55503198
entropy T*S EENTRO = -0.00724430
eigenvalues EBANDS = -2197.68544659
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.53733723 eV
energy without entropy = 423.54458153 energy(sigma->0) = 423.53975200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1198362E+03 (-0.5189517E+02)
number of electron 170.0000016 magnetization
augmentation part 53.8860116 magnetization
Broyden mixing:
rms(total) = 0.91055E+01 rms(broyden)= 0.90997E+01
rms(prec ) = 0.10896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.0767 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26128.91106553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.24015131
PAW double counting = 1661284.24808150 -1661686.62948930
entropy T*S EENTRO = -0.00464366
eigenvalues EBANDS = -2272.46109080
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.70112953 eV
energy without entropy = 303.70577319 energy(sigma->0) = 303.70267742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.9644071E+02 (-0.1735247E+02)
number of electron 170.0000009 magnetization
augmentation part 52.9970734 magnetization
Broyden mixing:
rms(total) = 0.42108E+01 rms(broyden)= 0.42056E+01
rms(prec ) = 0.55095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.0587 0.4733 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26113.55443758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.56319353
PAW double counting = 1556247.23626033 -1556637.30860358
entropy T*S EENTRO = -0.02872551
eigenvalues EBANDS = -2208.98503346
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.14183974 eV
energy without entropy = 400.17056525 energy(sigma->0) = 400.15141491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) : 0.2986162E+02 (-0.1142493E+02)
number of electron 169.9999960 magnetization
augmentation part 52.9516083 magnetization
Broyden mixing:
rms(total) = 0.26005E+01 rms(broyden)= 0.25944E+01
rms(prec ) = 0.30630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
2.0079 0.6192 0.6192 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26057.17862029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.03904198
PAW double counting = 1536521.18822522 -1536906.25345872
entropy T*S EENTRO = -0.06636111
eigenvalues EBANDS = -2242.94455536
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.00345773 eV
energy without entropy = 430.06981884 energy(sigma->0) = 430.02557810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5505482E+01 (-0.1993995E+01)
number of electron 169.9999968 magnetization
augmentation part 51.8565094 magnetization
Broyden mixing:
rms(total) = 0.16230E+01 rms(broyden)= 0.16187E+01
rms(prec ) = 0.19556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
2.0310 0.6314 0.6314 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26157.61058818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.18230922
PAW double counting = 1503824.85190289 -1504203.87758200
entropy T*S EENTRO = 0.03079712
eigenvalues EBANDS = -2145.28708528
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 435.50893978 eV
energy without entropy = 435.47814266 energy(sigma->0) = 435.49867407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2866893E+01 (-0.4658688E+00)
number of electron 169.9999966 magnetization
augmentation part 51.8057694 magnetization
Broyden mixing:
rms(total) = 0.19185E+01 rms(broyden)= 0.19183E+01
rms(prec ) = 0.20446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
2.0824 0.6052 0.6052 0.3172 0.3693 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26122.19680544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.22247514
PAW double counting = 1513947.91796684 -1514326.79602801
entropy T*S EENTRO = 0.02008669
eigenvalues EBANDS = -2178.01104836
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.37583286 eV
energy without entropy = 438.35574617 energy(sigma->0) = 438.36913730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.2427143E+00 (-0.2298689E+00)
number of electron 169.9999946 magnetization
augmentation part 51.5067213 magnetization
Broyden mixing:
rms(total) = 0.17737E+01 rms(broyden)= 0.17720E+01
rms(prec ) = 0.18416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.1138 0.5062 0.5062 0.4793 0.4793 0.3415 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26112.55703509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.27480535
PAW double counting = 1539875.32396197 -1540254.73155694
entropy T*S EENTRO = -0.10419214
eigenvalues EBANDS = -2186.80662203
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.61854713 eV
energy without entropy = 438.72273927 energy(sigma->0) = 438.65327784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1340588E+01 (-0.6630669E+00)
number of electron 169.9999971 magnetization
augmentation part 51.7783935 magnetization
Broyden mixing:
rms(total) = 0.13777E+01 rms(broyden)= 0.13757E+01
rms(prec ) = 0.16396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
2.2093 0.8433 0.8433 0.6721 0.6721 0.3193 0.2615 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26127.73636007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.71537284
PAW double counting = 1562532.20622807 -1562913.46267034
entropy T*S EENTRO = 0.01627202
eigenvalues EBANDS = -2170.68006926
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.27795926 eV
energy without entropy = 437.26168724 energy(sigma->0) = 437.27253526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2710297E-01 (-0.2867582E-01)
number of electron 169.9999970 magnetization
augmentation part 51.8169667 magnetization
Broyden mixing:
rms(total) = 0.10520E+01 rms(broyden)= 0.10518E+01
rms(prec ) = 0.13786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
2.6715 1.5561 0.9310 0.6958 0.6958 0.4964 0.3324 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26122.24678034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.32545549
PAW double counting = 1611698.81906690 -1612082.22668032
entropy T*S EENTRO = 0.01202925
eigenvalues EBANDS = -2173.65142069
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.25085629 eV
energy without entropy = 437.23882704 energy(sigma->0) = 437.24684654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6006488E+00 (-0.3440576E-01)
number of electron 169.9999972 magnetization
augmentation part 51.7004046 magnetization
Broyden mixing:
rms(total) = 0.13949E+01 rms(broyden)= 0.13948E+01
rms(prec ) = 0.16705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
2.5183 1.3253 1.3253 0.6426 0.6426 0.5802 0.3825 0.3523 0.2692 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26112.41325429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.05259854
PAW double counting = 1666479.88726366 -1666864.50324764
entropy T*S EENTRO = 0.00180820
eigenvalues EBANDS = -2181.39284937
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.85150510 eV
energy without entropy = 437.84969691 energy(sigma->0) = 437.85090237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1004432E+01 (-0.8803124E-02)
number of electron 169.9999961 magnetization
augmentation part 51.5929061 magnetization
Broyden mixing:
rms(total) = 0.80643E+00 rms(broyden)= 0.80554E+00
rms(prec ) = 0.89902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.5212 1.3265 1.3265 0.6385 0.6385 0.5899 0.3555 0.3555 0.2693 0.2693
0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26102.27339999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.22733483
PAW double counting = 1659051.36757585 -1659435.23462642
entropy T*S EENTRO = -0.05483549
eigenvalues EBANDS = -2191.39529739
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.85593740 eV
energy without entropy = 438.91077289 energy(sigma->0) = 438.87421590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1003221E-01 (-0.2395240E-02)
number of electron 169.9999960 magnetization
augmentation part 51.5812405 magnetization
Broyden mixing:
rms(total) = 0.75756E+00 rms(broyden)= 0.75749E+00
rms(prec ) = 0.84110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
2.5594 1.4104 1.1920 0.6245 0.6245 0.5755 0.4087 0.3478 0.2687 0.2687
0.3279 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26101.75175491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.20905905
PAW double counting = 1659048.39688218 -1659432.23119631
entropy T*S EENTRO = -0.05762898
eigenvalues EBANDS = -2191.93864185
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.84590519 eV
energy without entropy = 438.90353417 energy(sigma->0) = 438.86511485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2326945E-01 (-0.7560517E-03)
number of electron 169.9999958 magnetization
augmentation part 51.5592460 magnetization
Broyden mixing:
rms(total) = 0.72064E+00 rms(broyden)= 0.72059E+00
rms(prec ) = 0.77587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7466
2.5493 1.4212 1.1734 0.5766 0.5766 0.6403 0.6403 0.5849 0.2672 0.2672
0.3676 0.3676 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26100.34937667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.20413767
PAW double counting = 1660186.29097922 -1660570.14815477
entropy T*S EENTRO = -0.06333918
eigenvalues EBANDS = -2193.28425763
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.86917464 eV
energy without entropy = 438.93251382 energy(sigma->0) = 438.89028770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3774182E-02 (-0.6927456E-03)
number of electron 169.9999959 magnetization
augmentation part 51.5710271 magnetization
Broyden mixing:
rms(total) = 0.70902E+00 rms(broyden)= 0.70901E+00
rms(prec ) = 0.78045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
2.6134 1.3621 1.3621 1.4184 0.8473 0.6285 0.6285 0.6226 0.6226 0.4387
0.2678 0.2678 0.3315 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26099.95267079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.19648735
PAW double counting = 1658667.83145357 -1659051.65261683
entropy T*S EENTRO = -0.05904389
eigenvalues EBANDS = -2193.70984660
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.87294882 eV
energy without entropy = 438.93199271 energy(sigma->0) = 438.89263012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.1170251E-01 (-0.5138662E-01)
number of electron 169.9999947 magnetization
augmentation part 51.3758045 magnetization
Broyden mixing:
rms(total) = 0.53604E+00 rms(broyden)= 0.53291E+00
rms(prec ) = 0.68548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
2.4056 1.3754 1.3754 1.2122 1.2122 0.6489 0.6489 0.6619 0.6619 0.3909
0.3909 0.3408 0.2675 0.2675 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26091.52959726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.25151023
PAW double counting = 1654052.76344087 -1654436.31114793
entropy T*S EENTRO = -0.06304522
eigenvalues EBANDS = -2202.46910039
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.86124631 eV
energy without entropy = 438.92429153 energy(sigma->0) = 438.88226138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.7037355E-03 (-0.1706049E-02)
number of electron 169.9999946 magnetization
augmentation part 51.3805697 magnetization
Broyden mixing:
rms(total) = 0.47253E+00 rms(broyden)= 0.47239E+00
rms(prec ) = 0.64668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7942
2.4502 1.6212 1.1365 1.1365 1.1774 0.6876 0.6876 0.7222 0.7222 0.3838
0.3838 0.2676 0.2676 0.3863 0.3539 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26091.22915163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.24638002
PAW double counting = 1647757.06168911 -1648140.40456315
entropy T*S EENTRO = -0.06451909
eigenvalues EBANDS = -2202.96847869
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.86054257 eV
energy without entropy = 438.92506166 energy(sigma->0) = 438.88204893
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----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.2570895E-01 (-0.1374660E-02)
number of electron 169.9999947 magnetization
augmentation part 51.3878887 magnetization
Broyden mixing:
rms(total) = 0.40520E+00 rms(broyden)= 0.40519E+00
rms(prec ) = 0.55467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
2.4754 1.6529 1.1759 0.8666 0.8666 0.9193 0.9193 0.8154 0.8154 0.4915
0.4915 0.2675 0.2675 0.4072 0.3436 0.3436 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10577.37868892
-Hartree energ DENC = -26091.45922603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.24115277
PAW double counting = 1647111.78703242 -1647495.16851403
entropy T*S EENTRO = -0.06346728
eigenvalues EBANDS = -2202.66991235
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.88625152 eV
energy without entropy = 438.94971880 energy(sigma->0) = 438.90740728
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----------------------------------------- Iteration 1( 23) ---------------------------------------