Restarting EPW with finer kf/qf grids

General discussion around the EPW software

Moderator: hlee

YSW
Posts: 19
Joined: Fri Jun 18, 2021 5:24 am
Affiliation: Shanghai University of Electric Pow

Re: Restarting EPW with finer kf/qf grids

Post by YSW »

Dear H. Lee

There are epw.in that I used for two calculations.

First(include restart with different fsthick,and the lambda were different before and after the restart)
--
&inputepw
prefix = 'MgB2',
amass(1) = 24.305,
amass(2) = 10.811
outdir = './'

ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 5,

wannierize = .true.
num_iter = 500
dis_froz_max= 8.8
proj(1) = 'B:pz'
proj(2) = 'f=0.5,1.0,0.5:s'
proj(3) = 'f=0.0,0.5,0.5:s'
proj(4) = 'f=0.5,0.5,0.5:s'

iverbosity = 2

eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.05 ! eV
degaussw = 0.01 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

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

conv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 15.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.16

dvscf_dir = '../phonons/save'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20
/
--
&inputepw
prefix = 'MgB2',
amass(1) = 24.305,
amass(2) = 10.811
outdir = './'

ep_coupling = .true.
elph = .true.
kmaps = .true.
epbwrite = .false.
epbread = .false.

epwwrite = .false.
epwread = .true.

etf_mem = 1

nbndsub = 5,

wannierize = .false.
num_iter = 500
dis_froz_max= 8.8
proj(1) = 'B:pz'
proj(2) = 'f=0.5,1.0,0.5:s'
proj(3) = 'f=0.0,0.5,0.5:s'
proj(4) = 'f=0.5,0.5,0.5:s'

iverbosity = 2

eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.2 ! eV
degaussw = 0.05 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

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

conv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 15.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.16

dvscf_dir = '../phonons/save'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20
/

Secound
--
&inputepw
prefix = 'MgB2',
amass(1) = 24.305,
amass(2) = 10.811
outdir = './'

ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 5,

wannierize = .true.
num_iter = 500
dis_froz_max= 8.8
proj(1) = 'B:pz'
proj(2) = 'f=0.5,1.0,0.5:s'
proj(3) = 'f=0.0,0.5,0.5:s'
proj(4) = 'f=0.5,0.5,0.5:s'

iverbosity = 2

eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.2 ! eV
degaussw = 0.05 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

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

conv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 15.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.16

dvscf_dir = '../phonons/save'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20
/

and I get the same results of two calculation in prefix.a2f
Integrated el-ph coupling
# 0.8962491 0.8962620 0.8962763 0.8962918 0.8963086 0.8963266 0.8963459 0.8963664 0.8963883 0.8964114
Phonon smearing (meV)
# 0.5000000 0.5500000 0.6000000 0.6500000 0.7000000 0.7500000 0.8000000 0.8500000 0.9000000 0.9500000
Electron smearing (eV) 0.0500000
Fermi window (eV) 0.2000000
Summed el-ph coupling 0.8961873
Sincerely,

YSW

hlee
Posts: 294
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Restarting EPW with finer kf/qf grids

Post by hlee »

Dear YSW:

Could you clarify your questions? It seems to me that your results are obvious; with different fsthick, different lambda, but with the same fsthick, same lambda.

Sincerely,

H. Lee

YSW
Posts: 19
Joined: Fri Jun 18, 2021 5:24 am
Affiliation: Shanghai University of Electric Pow

Re: Restarting EPW with finer kf/qf grids

Post by YSW »

Dear H. Lee:

I just restart the interpolation part, I donot konw whether repeat the evaluation of e-ph vertex ?
but I get a good result.So, is it a successful calculation? even though it is no convergent.

Sincerely,

YSW

hlee
Posts: 294
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Restarting EPW with finer kf/qf grids

Post by hlee »

Dear YSW:
I donot konw whether repeat the evaluation of e-ph vertex ?
Could you provide the full output of epw.out for your restart calculation so that I can check whether or not the evaluation of e-ph vertex was repeated?

Sincerely,

H. Lee

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