EPW Forum

Dear EPW Users,

I am attempting to calculate the electron scattering rates for phosphorene (PRB91,235419,2015). My epw.in and the nscf.in are given below. The 52 qpoints were generated using a self-consistent run on a 10x10x1 grid with zero shifts in order to get the weights. The code crashes complaining of wrong qpoint for #13 but this point was generated by the phonon run as well:

===================================================================
irreducible q point # 13
===================================================================

Symmetries of small group of q: 1

Number of q in the star = 1
List of q in the star:
1 0.200000000 0.000000000 0.000000000
In addition there is the -q list:
1 -0.200000000 0.000000000 0.000000000

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine readmat_shuffle2 (1):
wrong qpoint
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

I would appreciate any comments on why this qpoint is wrong.

Thank you,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS Canada


-------------------nscf.in---------------------------
&control
calculation = 'nscf'
prefix = 'bp'
pseudo_dir = './'
outdir = './'
verbosity = 'high'
/
&system
ibrav=8, celldm(1)= 6.166298, celldm(2)=1.333677, celldm(3)=4.275253
nat=4 , ntyp= 1,nbnd=16
nosym=.true.
ecutwfc = 70, ecutrho=280,
occupations = 'fixed' ,
degauss = 0.01
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
P 30.97 P.pw-mt_fhi.UPF
ATOMIC_POSITIONS crystal
P 0.010000000 0.081190508 0.152288548
P 0.010000000 0.918809429 0.001303918
P 0.510000000 0.418809492 0.152288548
P 0.510000000 0.581190571 0.001303918
K_POINTS (crystal)
100
0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.1000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.2000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.3000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.4000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.5000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.6000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.7000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.8000000000000 0.9000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.4000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.5000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.6000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.7000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.8000000000000 0.0000000000000 0.0100000000000
0.9000000000000 0.9000000000000 0.0000000000000 0.0100000000000


------------------------epw.in-----------------------
--
&inputepw
prefix = 'bp'
amass(1) = 30.97
outdir = './'
system_2d =.true.

iverbosity = 0

elph = .true.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

nbndsub = 16
nbndskip = 0

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 6
dis_froz_max= -0.1
!proj(1) = 'P:sp3'
proj(1) = 'random'

elinterp = .true.
phinterp = .true.

tshuffle2 = .true.
tphases = .false.

elecselfen = .true.
phonselfen = .fasle.
a2f = .false.

parallel_k = .true.
parallel_q = .false.

fsthick = 2 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 0.03 ! eV

dvscf_dir = '../phonons/save'
filukk = './bp.ukk'

nkf1 = 300
nkf2 = 300
nkf3 = 1

nqf1 = 300
nqf2 = 300
nqf3 = 1

nk1 = 10
nk2 = 10
nk3 = 1

nq1 = 10
nq2 = 10
nq3 = 1
/
52 cartesian
0.0000000 0.0000000 0.0000000 0.0200000
0.0000000 0.0749807 0.0000000 0.0400000
0.0000000 0.1499613 0.0000000 0.0400000
0.0000000 0.2249420 0.0000000 0.0400000
0.0000000 0.2999227 0.0000000 0.0400000
0.0000000 -0.3749034 0.0000000 0.0200000
0.1000000 0.0000000 0.0000000 0.0400000
0.1000000 0.0749807 0.0000000 0.0400000
0.1000000 0.1499613 0.0000000 0.0400000
0.1000000 0.2249420 0.0000000 0.0400000
0.1000000 0.2999227 0.0000000 0.0400000
0.1000000 -0.3749034 0.0000000 0.0400000
0.2000000 0.0000000 0.0000000 0.0400000
0.2000000 0.0749807 0.0000000 0.0400000
0.2000000 0.1499613 0.0000000 0.0400000
0.2000000 0.2249420 0.0000000 0.0400000
0.2000000 0.2999227 0.0000000 0.0400000
0.2000000 -0.3749034 0.0000000 0.0400000
0.3000000 0.0000000 0.0000000 0.0400000
0.3000000 0.0749807 0.0000000 0.0400000
0.3000000 0.1499613 0.0000000 0.0400000
0.3000000 0.2249420 0.0000000 0.0400000
0.3000000 0.2999227 0.0000000 0.0400000
0.3000000 -0.3749034 0.0000000 0.0400000
0.4000000 0.0000000 0.0000000 0.0400000
0.4000000 0.0749807 0.0000000 0.0400000
0.4000000 0.1499613 0.0000000 0.0400000
0.4000000 0.2249420 0.0000000 0.0400000
0.4000000 0.2999227 0.0000000 0.0400000
0.4000000 -0.3749034 0.0000000 0.0400000
-0.5000000 0.0000000 0.0000000 0.0200000
-0.5000000 0.0749807 0.0000000 0.0400000
-0.5000000 0.1499613 0.0000000 0.0400000
-0.5000000 0.2249420 0.0000000 0.0400000
-0.5000000 0.2999227 0.0000000 0.0400000
-0.5000000 -0.3749034 0.0000000 0.0200000
-0.1000000 0.0749807 0.0000000 0.0400000
-0.1000000 0.1499613 0.0000000 0.0400000
-0.1000000 0.2249420 0.0000000 0.0400000
-0.1000000 0.2999227 0.0000000 0.0400000
-0.2000000 0.0749807 0.0000000 0.0400000
-0.2000000 0.1499613 0.0000000 0.0400000
-0.2000000 0.2249420 0.0000000 0.0400000
-0.2000000 0.2999227 0.0000000 0.0400000
-0.3000000 0.0749807 0.0000000 0.0400000
-0.3000000 0.1499613 0.0000000 0.0400000
-0.3000000 0.2249420 0.0000000 0.0400000
-0.3000000 0.2999227 0.0000000 0.0400000
-0.4000000 0.0749807 0.0000000 0.0400000
-0.4000000 0.1499613 0.0000000 0.0400000
-0.4000000 0.2249420 0.0000000 0.0400000
-0.4000000 0.2999227 0.0000000 0.0400000

Dear Vahid,

Did you generate the q-points in the same way when you did the phonon calculations to extract the dynamical matrices and deformation potential?

Best,
Roxana

Dear Roxana,

I did the phonon run using the following input:

BP
&inputph
tr2_ph = 1.0d-12
prefix = 'bp'
amass(1) = 30.97
ldisp=.true.
nq1=10, nq2=10, nq3=1
outdir = './'
fildyn = 'bp.dyn'
fildvscf = 'dvscf'
/

The output of the phonon run gives the list of the points but not their weights so in order to get the weights, I did a separate self-consistent run an a 10x10x1 grid.

Thank you,
Vahid

Dear Vahid,

You need to make sure that you provide the exact same list of q-points as during the phonon calculations.

If everything match, it should work.

Best,
Roxana

I see it now. The points generated by the phonon code are:

N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.074980674 0.000000000
3 0.000000000 0.149961347 0.000000000
4 0.000000000 0.224942021 0.000000000
5 0.000000000 0.299922695 0.000000000
6 0.000000000 -0.374903369 0.000000000
7 0.100000000 0.000000000 0.000000000
8 0.100000000 0.074980674 0.000000000
9 0.100000000 0.149961347 0.000000000
10 0.100000000 0.224942021 0.000000000
11 0.100000000 0.299922695 0.000000000
12 0.100000000 -0.374903369 0.000000000
13 0.100000000 -0.299922695 0.000000000
14 0.100000000 -0.224942021 0.000000000
15 0.100000000 -0.149961347 0.000000000
16 0.100000000 -0.074980674 0.000000000
17 0.200000000 0.000000000 0.000000000
18 0.200000000 0.074980674 0.000000000
19 0.200000000 0.149961347 0.000000000
20 0.200000000 0.224942021 0.000000000
21 0.200000000 0.299922695 0.000000000
22 0.200000000 -0.374903369 0.000000000
23 0.200000000 -0.299922695 0.000000000
24 0.200000000 -0.224942021 0.000000000
25 0.200000000 -0.149961347 0.000000000
26 0.200000000 -0.074980674 0.000000000
27 0.300000000 0.000000000 0.000000000
28 0.300000000 0.074980674 0.000000000
29 0.300000000 0.149961347 0.000000000
30 0.300000000 0.224942021 0.000000000
31 0.300000000 0.299922695 0.000000000
32 0.300000000 -0.374903369 0.000000000
33 0.300000000 -0.299922695 0.000000000
34 0.300000000 -0.224942021 0.000000000
35 0.300000000 -0.149961347 0.000000000
36 0.300000000 -0.074980674 0.000000000
37 0.400000000 0.000000000 0.000000000
38 0.400000000 0.074980674 0.000000000
39 0.400000000 0.149961347 0.000000000
40 0.400000000 0.224942021 0.000000000
41 0.400000000 0.299922695 0.000000000
42 0.400000000 -0.374903369 0.000000000
43 0.400000000 -0.299922695 0.000000000
44 0.400000000 -0.224942021 0.000000000
45 0.400000000 -0.149961347 0.000000000
46 0.400000000 -0.074980674 0.000000000
47 -0.500000000 0.000000000 0.000000000
48 -0.500000000 0.074980674 0.000000000
49 -0.500000000 0.149961347 0.000000000
50 -0.500000000 0.224942021 0.000000000
51 -0.500000000 0.299922695 0.000000000
52 -0.500000000 -0.374903369 0.000000000

These are in different order from the one generated by the self-consistent run. All I have to do is rearrange the order of the phonon list in the epw.in to match that of the phonon run.

Great. Many thanks,

Vahid