I am trying to compute phonon dispersion for DyH3 system using ELK
(structure obtained from VASP at 40 GPa). I have done some simple tests for
binary compounds using supercell as well as DFPT approach in ELK and are
successful.
But when it comes to DyH3 system, the calculation end up with the
following warning either with supercell or DFPT approach
Info(phonon): working on DYN_Q0000_0000_0000_S01_A001_P1.OUT
Info(phonon): working on DYN_Q0102_0000_0000_S01_A001_P1.OUT
Warning(phonon): failed to reach self-consistency after 200 loops
I already play with the following parameters:
1) rgkmax 4-8 2) gmaxvr 16-20 3) k-mesh autokpt to 16x16x16 grid or high =
.true.
Here is the input file for your quick reference. Any suggestions to
overcome this problem are highly appreciated.
Dear Prof. Kay and elk experts,
I am trying to compute phonon dispersion for DyH3 system using ELK
(structure obtained from VASP at 40 GPa). I have done some simple tests for
binary compounds using supercell as well as DFPT approach in ELK and are
successful.
But when it comes to DyH3 system, the calculation end up with the
following warning either with supercell or DFPT approach
Info(phonon): working on DYN_Q0000_0000_0000_S01_A001_P1.OUT
Info(phonon): working on DYN_Q0102_0000_0000_S01_A001_P1.OUT
Warning(phonon): failed to reach self-consistency after 200 loops
I already play with the following parameters:
1) rgkmax 4-8 2) gmaxvr 16-20 3) k-mesh autokpt to 16x16x16 grid or high =
.true.
Here is the input file for your quick reference. Any suggestions to
overcome this problem are highly appreciated.
tasks
0
205
ngridq
2 2 2
!highq
! .true.
radkpt
75.0
swidth
0.001
stype
1
rgkmax
4.5
gmaxvr
20.0
msmooth
4
lmaxapw
8
lmaxo
8
fracinr
0.5000000000E-02
nrmtscf
1.50
nxlo
2
fracinr
0.5000000000E-02
nrmtscf
1.50
nxlo
2
!autokpt
! .true.
vkloff
0.000000000 0.000000000 0.000000000
nempty
10.00
autolinengy
.true.
gmaxrf
4.00
beta0
0.01
!tasks
! 0 : ground-state run
! 210 : phonon DOS
! 220 : phonon dispersion
! 240 : electron-phonon matrix elements
! 245 : phonon line-widths
! 250 : Eliashberg function, alpha^2F
! 260 : solving the Eliashberg equations
ngridk
16 16 16
mixtype
3
sppath
'../../SC-1/'
avec
4.478650593 4.478650593 0.000000000
4.478650593 -4.478650593 0.000000000
4.478650593 0.000000000 4.478650593
atoms
2 : nspecies
'Dy.in' : spfname
1 : natoms; atposl, bfcmt below
0.00000000
'H.in' : spfname
3 : natoms; atposl, bfcmt below
0.00000000
0.00000000
0.00000000
plot1d
6 200 : nvp1d, npp1d
0.5 0.25 0.75
0.5 0.5 0.5
0.0 0.0 0.0
0.5 0.0 0.5
0.5 0.25 0.75
0.375 0.375 0.75
--
Thanks and regards
Neelam Yedukondalu, Ph.D.
Postdoctoral Associate,
Computational Materials Discovery Laboratory,
Department of Geosciences, Stony Brook University,
Stony Brook, NY-11794, USA