Warning(phonon): failed to reach self-consistency after 200 loops
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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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'H.in' : spfname
3 : natoms; atposl, bfcmt below
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
0.25000000 0.75000000 0.50000000 0.00000000 0.00000000 0.00000000
0.75000000 0.25000000 0.50000000 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
Hello Neelam,
Have you solved the "Warning(phonon): failed to reach self-consistency after 200 loops" problem yet? I also run across the same warning in task : 205. I really appreciate it if you can share your successful input in case you figured it out. My elk.in file is attached.
best
Jerry
Hi Kay,
Thank you for including the DFPT phonon dispersion of NiTe2 as an example in ELK 9.6.8. Now the dynamical matrices computation (task 205) works well, but
I still got a problem in task 240: electron-phonon matrix elements
+-----------------------+
| Current task : 240 |
+-----------------------+
Info(ephcouple): 1 of 1 q-points
Error(readdvs): differing lmmaxo
current : 49
file : 81
in file DVS_Q0000_0000_0000_S01_A001_P1.OUT
Do you know how to fix it? thanks
Best
Jerry
Last edit: Jerry Li 2024-06-04
Dear Jerry,
Sorry for the delay in response. I have done this in 2019 and I have no
access to these files now and I have not been using elk for a long time.
On Tue, Apr 23, 2024 at 9:16 AM Jerry Li jerryxinjie@users.sourceforge.net
wrote:
--
With best regards
Yedukondalu Neelam, Ph.D.
Senior Postdoctoral Associate,
Prof. Jason R. Trelewicz's EMREL Group
Materials Science and Chemical Engineering
Research Assistant Professor (Non-salaried),
Mineral Physics Institute, Geosciences
Stony Brook University, Stony Brook, NY-11794, USA
No problem. The current code still has some problems , such as spin-orbit interactions are not included in the current version. The resulting phonon dispersion (PHDISP.OUT) contains negative phonon energies. I think Kay is working on them.
Thanks
Last edit: Jerry Li 2024-07-25