El-ph and spin not implemented

Post here questions linked with issue while running the EPW code

Moderators: hlee, hlee

Post Reply
shamlg123
Posts: 5
Joined: Thu Jun 23, 2022 11:19 am
Affiliation: xi'an university of science

El-ph and spin not implemented

Post by shamlg123 »

Dear developers,
I encountered the following error while using EPW v.5.4 to calculate the anti-ferromagnetic ordered planar Mn2B2. there is always an error notice of :
Error in routine epw_readin (1):
El-ph and spin not implemented
This error hold the running, I want to know what to do to avoid this error.
thank you very much .

The imput epw.in file is attached as below
--
&inputepw
prefix = 'Mn2B2'
amass(1) = 10.81100
amass(2) = 54.93805
amass(3) = 54.93805
outdir = './'
dvscf_dir = '/home/customer/Desktop/QE-Mn2B2/40-phono/save'

ep_coupling = .true.
elph = .true.

epwwrite = .true.
epwread = .false.
!system_d2 = .true.

etf_mem = 1
bands_skipped = 'exclude_bands = 1-6'

wannierize = .true.
nbndsub = 16
! iprint = 2
lpolar = .true.

num_iter = 1000

proj(1) = 'B:l=1'
proj(2) = 'Mn1:l=2'
proj(3) = 'Mn2:l=2'

cumulant = .true.




wdata(1) = 'spinors = .false.'
wdata(2) = 'dis_num_iter = 1000'




elecselfen = .false.
! phonselfen = .true.

iverbosity = 2

fsthick = 0.4 ! eV
degaussw = 0.01 ! eV

fermi_plot = .true.
ephwrite = .true.
eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

nsiter = 500
conv_thr_iaxis = 1.0d-3
wscut = 0.5 ! eV
muc = 0.05

nstemp = 2
temps = 10 20 50 100

nk1 = 12
nk2 = 12
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1

mp_mesh_k = .true.
nkf1 = 48
nkf2 = 48
nkf3 = 1

nqf1 = 48
nqf2 = 48
nqf3 = 1
/
Attachments
error notice
error notice
Screenshot from 2022-06-23 19-15-15.png (52.54 KiB) Viewed 163 times

hpaudya1
Posts: 137
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: El-ph and spin not implemented

Post by hpaudya1 »

Hi shamlg123,

You have 'nspin = 2' in your scf and nscf calculations (I guess), and 'elph = true' in your epw calculation. A calculation of this combination is not yet implemented in the EPW as stated in your error message "El-ph and spin not implemented", I am sorry.

Best,
Hari

shamlg123
Posts: 5
Joined: Thu Jun 23, 2022 11:19 am
Affiliation: xi'an university of science

Re: El-ph and spin not implemented

Post by shamlg123 »

Dear Hari,
Thank you very much for your reply.
But I am still interested if EWP can run with nspin=2(run magnetic or anti-magnetic systems.)
shamlg123

hpaudya1 wrote:
Thu Jun 23, 2022 7:03 pm
Hi shamlg123,

You have 'nspin = 2' in your scf and nscf calculations (I guess), and 'elph = true' in your epw calculation. A calculation of this combination is not yet implemented in the EPW as stated in your error message "El-ph and spin not implemented", I am sorry.

Best,
Hari

hpaudya1
Posts: 137
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: El-ph and spin not implemented

Post by hpaudya1 »

Hi Shamlg,

EPW does not work with "nspin = 2" for magnetic systems. You can run for non-magnetic systems if you are really interested to know, and please do not visit our tutorial page https://docs.epw-code.org/doc/Tutorial.html and school page https://docs.epw-code.org/doc/Schools.html for more information.

Best,
Hari

Post Reply