get phonon spectrum success, but not elphon coeffiecients  [SOLVED]

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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onion2440
Posts: 34
Joined: Sat Sep 05, 2015 10:04 am

get phonon spectrum success, but not elphon coeffiecients  [SOLVED]

Post by onion2440 » Wed Aug 30, 2017 6:10 pm

Dear every one,
sorry to trouble you again.
I want to repeat the mode-specific electron-phonon coupling strength of the article (Fig. 3 b-c) : I. Loa, et al. Lattice dynamics and superconductivity in cerium at high pressure[J]. Physical review letters, 2012, 108(4): 045502. however, I can only obtain phonon spectra and cannot obtain electron-phonon coupling coefficients. I have checked my input file carefully,I still don't know what's wrong with it. Anyone can help me?
Specific practices are as follows:
  Follow the electron-phonon tutorial, I first computed the DDB and GKK files, second, combine the DDB files with the help of mrgddb tool, and combine the GKK files with the help of mrggkk tool. However, When I use the ANADDB program to do electron-phonon coupling calculations (elphflag=1), I got a mistake:
########################
--- !ERROR
src_file: read_gkk.F90
src_line: 666
mpi_rank: 6
message: |
gkk element 4 7 1 1 was not found by symmetry operations on the irreducible perturbations and qpoints given
...
######################
Interestingly, when I comment out the parameter : elphflag, the anaddb program works well and I got the phonon dispersions.

--------------------------------below are input files--------------------------
teph_1.in
-------------
ndtset 46
toldfe1 1.0d-12
#nline1 10 # This is to expedite the convergence of higher-lying bands
#nstep1 1
#nline1 1
##
rfphon1 0 # for DS1 do _not_ do perturbation
nqpt1 0 # for DS1 do _not_ do perturbation
prtwf1 1 # need GS wavefunctions for further runs
getwfk1 0
kptopt1 1
# enforce calculation of forces at each SCF step
optforces 1
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt6 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt7 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt9 0.00000000E+00 0.00000000E+00 2.50000000E-01
qpt10 2.50000000E-01 0.00000000E+00 2.50000000E-01
qpt11 5.00000000E-01 0.00000000E+00 2.50000000E-01
qpt12 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt13 5.00000000E-01 2.50000000E-01 2.50000000E-01
qpt14 -2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt15 5.00000000E-01 5.00000000E-01 2.50000000E-01
qpt16 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt17 2.50000000E-01 0.00000000E+00 5.00000000E-01
qpt18 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt19 2.50000000E-01 2.50000000E-01 5.00000000E-01
qpt20 5.00000000E-01 2.50000000E-01 5.00000000E-01
qpt21 -2.50000000E-01 2.50000000E-01 5.00000000E-01
qpt22 5.00000000E-01 5.00000000E-01 5.00000000E-01

toldfe23 1.0d-7
qpt23 0.0 0.0 0.0
rfphon23 0
rfelfd23 2
prtwf23 0

# WF on full BZ
#tolwfr24 1.0d-14
toldfe24 1.0d-7
prtwf24 1
getwfk24 1
#nstep24 1
#nline24 1
nqpt24 0
rfphon24 0

qpt25 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt26 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt27 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt28 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt29 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt30 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt31 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt32 0.00000000E+00 0.00000000E+00 2.50000000E-01
qpt33 2.50000000E-01 0.00000000E+00 2.50000000E-01
qpt34 5.00000000E-01 0.00000000E+00 2.50000000E-01
qpt35 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt36 5.00000000E-01 2.50000000E-01 2.50000000E-01
qpt37 -2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt38 5.00000000E-01 5.00000000E-01 2.50000000E-01
qpt39 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt40 2.50000000E-01 0.00000000E+00 5.00000000E-01
qpt41 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt42 2.50000000E-01 2.50000000E-01 5.00000000E-01
qpt43 5.00000000E-01 2.50000000E-01 5.00000000E-01
qpt44 -2.50000000E-01 2.50000000E-01 5.00000000E-01
qpt45 5.00000000E-01 5.00000000E-01 5.00000000E-01

get1den25 2 prtgkk25 1 iscf25 -2 tolwfr25 1.0d-20
get1den26 3 prtgkk26 1 iscf26 -2 tolwfr26 1.0d-20
get1den27 4 prtgkk27 1 iscf27 -2 tolwfr27 1.0d-20
get1den28 5 prtgkk28 1 iscf28 -2 tolwfr28 1.0d-20
get1den29 6 prtgkk29 1 iscf29 -2 tolwfr29 1.0d-20
get1den30 7 prtgkk30 1 iscf30 -2 tolwfr30 1.0d-20
get1den31 8 prtgkk31 1 iscf31 -2 tolwfr31 1.0d-20
get1den32 9 prtgkk32 1 iscf32 -2 tolwfr32 1.0d-20
get1den33 10 prtgkk33 1 iscf33 -2 tolwfr33 1.0d-20
get1den34 11 prtgkk34 1 iscf34 -2 tolwfr34 1.0d-20
get1den35 12 prtgkk35 1 iscf35 -2 tolwfr35 1.0d-20
get1den36 13 prtgkk36 1 iscf36 -2 tolwfr36 1.0d-20
get1den37 14 prtgkk37 1 iscf37 -2 tolwfr37 1.0d-20
get1den38 15 prtgkk38 1 iscf38 -2 tolwfr38 1.0d-20
get1den39 16 prtgkk39 1 iscf39 -2 tolwfr39 1.0d-20
get1den40 17 prtgkk40 1 iscf40 -2 tolwfr40 1.0d-20
get1den41 18 prtgkk41 1 iscf41 -2 tolwfr41 1.0d-20
get1den42 19 prtgkk42 1 iscf42 -2 tolwfr42 1.0d-20
get1den43 20 prtgkk43 1 iscf43 -2 tolwfr43 1.0d-20
get1den44 21 prtgkk44 1 iscf44 -2 tolwfr44 1.0d-20
get1den45 22 prtgkk45 1 iscf45 -2 tolwfr45 1.0d-20

nstep25 1 nline25 1
nstep26 1 nline26 1
nstep27 1 nline27 1
nstep28 1 nline28 1
nstep29 1 nline29 1
nstep30 1 nline30 1
nstep31 1 nline31 1
nstep32 1 nline32 1
nstep33 1 nline33 1
nstep34 1 nline34 1
nstep35 1 nline35 1
nstep36 1 nline36 1
nstep37 1 nline37 1
nstep38 1 nline38 1
nstep39 1 nline39 1
nstep40 1 nline40 1
nstep41 1 nline41 1
nstep42 1 nline42 1
nstep43 1 nline43 1
nstep44 1 nline44 1
nstep45 1 nline45 1

getwfk25 24
getwfk26 24
getwfk27 24
getwfk28 24
getwfk29 24
getwfk30 24
getwfk31 24
getwfk32 24
getwfk33 24
getwfk34 24
getwfk35 24
getwfk36 24
getwfk37 24
getwfk38 24
getwfk39 24
getwfk40 24
getwfk41 24
getwfk42 24
getwfk43 24
getwfk44 24
getwfk45 24

prtgkk46 1
rfphon46 0 # no phonons here
rfelfd46 2 # Activate the calculation of the d/dk perturbation
qpt46 0.0 0.0 0.0 # This is a calculation at the Gamma point
iscf46 -3 # The d/dk perturbation must be treated non SC-ly
tolwfr46 1.0d-20 # Must use tolwfr for non-self-consistent calculations
#toldfe46 1.0d-7
nstep46 1
nline46 4
getwfk46 24
get1den46 23

#
# general data for all phonon calculations:
#
prepgkk 1 # flag to calculate all perturbations for el-phon calculations
use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations
nqpt 1 # 1 qpoint at a time
#tolvrs 1.e-8 # tolerance on 2DTE convergence: potential^(1) is what we need
toldfe 1.0d-7
getwfk 1 # all other DS get wf from DS1
getwfq 1
prtwf 0
rfatpol 1 2 # all atoms are perturbed
rfdir 1 1 1 # all directions of perturbation
rfphon 1

ngkpt 4 4 4
kptopt 3

# As the kinetic energy cutoff
ecut 16.0
pawecutdg 20
# Use a centered grid for the kpoints
nshiftk 1
shiftk 0.0 0.0 0.0

#
# Common data

acell 6.0561800248E+00 6.0561800248E+00 9.5375115231E+00 Bohr

rprim 4.5739750302E-01 8.8926234837E-01 0.0000000000E+00
-4.5739750302E-01 8.8926234837E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00

ntypat 1

#Definition of tha atoms
natom 2
typat 1 1

xred 1.0099598965E-01 1.0099598965E-01 7.5000000000E-01
-1.0099598965E-01 -1.0099598965E-01 1.2500000000E+00

nband 20
nbdbuf 4

# include metallic occupation function with a small smearing
occopt 7
tsmear 0.01

nstep 800
nline 30
znucl 58

---------------------------------
teph_4.in for anaddb program
---------------------
elphflag 1

# Path in reciprocal space along which the phonon linewidths
# and band structure will be calculated
#telphint 0
#kptrlatt 20 0 0 0 20 0 0 0 20
#
#prtnest 1
nqpath 2
qpath
0 0 0
0.5 0.5 0

# Coulomb pseudopotential parameter
mustar 0.136

# Minimalistic qpoint grid
ngqpt 4 4 4

# impose acoustic sum rule in a symmetric way
asr 2
dipdip 0

# bravais lattice necessary
brav 1

# qpt grid
nqshft 1
q1shft 0.0 0.0 0.0
#
ifcflag 1
ifcana 1
ifcout 0

# ifc for all atoms?
natifc 0
atifc 1 2 3

# print dielectric matrix with freq dependence
dieflag 0

# print out eigenvectors and symmetrize dyn matrix
eivec 1

#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 21
qph1l
0.0 0.0 0 1
0.025 0.025 0 1
0.05 0.05 0 1
0.075 0.075 0 1
0.1 0.1 0 1
0.125 0.125 0 1
0.15 0.15 0 1
0.175 0.175 0 1
0.2 0.2 0 1
0.225 0.225 0 1
0.25 0.25 0 1
0.275 0.275 0 1
0.3 0.3 0 1
0.325 0.325 0 1
0.35 0.35 0 1
0.375 0.375 0 1
0.4 0.4 0 1
0.425 0.425 0 1
0.45 0.45 0 1
0.475 0.475 0 1
0.5 0.5 0 1

Thank you for your help,
Chao Yang

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: get phonon spectrum success, but not elphon coeffiecient

Post by mverstra » Thu Aug 31, 2017 12:28 pm

Hello Chao,

if you turn off elphflag, of course, it ignores the epc and goes through normal anaddb phonons.

The code is complaining it does not find one of the elements in the GKK database you have provided. Could you check all of the GKK files are correctly included? Your input files seem alright to me. The element missing is ipert,ikpt_phon,isppol,iqptirred= 4 7 1 1, where ipert=4 means the atom 2 in direction x at iqptirred=1 (Gamma point). Could be it does not have enough symmetry to get this back. Could you try with use_nonscf_gkk 1 to see if this corrects things? It should produce many more GKK files.

cheers
Matthieu Verstraete
University of Liege, Belgium

onion2440
Posts: 34
Joined: Sat Sep 05, 2015 10:04 am

Re: get phonon spectrum success, but not elphon coeffiecient

Post by onion2440 » Sat Sep 02, 2017 4:30 am

mverstra wrote:Hello Chao,

if you turn off elphflag, of course, it ignores the epc and goes through normal anaddb phonons.

The code is complaining it does not find one of the elements in the GKK database you have provided. Could you check all of the GKK files are correctly included? Your input files seem alright to me. The element missing is ipert,ikpt_phon,isppol,iqptirred= 4 7 1 1, where ipert=4 means the atom 2 in direction x at iqptirred=1 (Gamma point). Could be it does not have enough symmetry to get this back. Could you try with use_nonscf_gkk 1 to see if this corrects things? It should produce many more GKK files.

cheers


Dear Prof. Mverstra,
you are right, the problem is that I didn't include the GKK files completely。
Very thank you for your help.
Best
Chao Yang

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