Issues running epw.x to calculate the electro-phonon coupling

Post here questions linked with issue while running the EPW code

Moderator: stiwari

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Hi,

I am having some problems running epw.x for PbTaSe2. Every time the calculation gets past the gamma q point I get the following error:


Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.07s CPU 0.56s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 12
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 12
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.182648357

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

stopping ...


I have followed the procedure from the tutorial and I'm not sure what is going wrong as the qpoints I am trying to calculate are identical to those output by ph.x. I have tried the calculation using ibrav=0 with specified CELL_PARAMETERS. The following are my nscf_epw, and epw input files for the each part of a very basic version of the calculation (not converged). I have used a kpoint grid of 6X6X2 and a qpoint grid of 6X6X2. Any insight into this issue would be much appreciated.
################
epw.in

--
&inputepw
prefix = 'PbTaSe2',
amass(1) = 180.9479
amass(2) = 207.2
amass(3) = 78.96
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 14,

wannierize = .true.
num_iter = 500
dis_froz_max= 7.8
dis_froz_min=-6.8
dis_win_max = 10.8
dis_win_min =-8.2
proj(1) = 'Se:p'
proj(2) = 'Pb:p'
proj(3) = 'Ta:d'

iverbosity = 2

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

fsthick = 0.4 ! eV
degaussw = 0.10 ! 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 = 0.5 ! 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 = 2

nq1 = 6
nq2 = 6
nq3 = 2

mp_mesh_k = .true.
nkf1 = 60
nkf2 = 60
nkf3 = 20

nqf1 = 30
nqf2 = 30
nqf3 = 10
/

####
nscf.in

&CONTROL
calculation='nscf',
outdir='./',
prefix='PbTaSe2',
pseudo_dir='../../',
verbosity='high',
forc_conv_thr=3.88938e-5,
/
&SYSTEM
ibrav=0,
nat=4,
ntyp=3,
nbnd=34,
ecutwfc=40,
ecutrho=400,
input_dft='pbe',
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
starting_magnetization(1)= 2.00e-1
starting_magnetization(2)= 0.00e+0
starting_magnetization(3)= 0.00e+0
/
&ELECTRONS
diagonalization='david',
conv_thr=1.D-6,
mixing_mode='plain',
mixing_beta=0.7D0,
electron_maxstep=200
/
&IONS
ion_dynamics='bfgs'
/
&CELL
/

ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS {angstrom}
3.468552689 0.00000000 0.00000000
-1.734276354 3.00385474 0.00000000
0.00000000 0.00000000 9.495165302
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 -0.0000000000 -0.0000000000
Se -0.0000000000 -0.0000000000 0.3254038396
Ta 0.3333330000 0.6666670000 0.5000000000
Se 0.0000000000 0.0000000000 0.6745961604
K_POINTS {crystal}
72
0.00000000 0.00000000 0.00000000 1.388889e-02
0.00000000 0.00000000 0.50000000 1.388889e-02
0.00000000 0.16666667 0.00000000 1.388889e-02
0.00000000 0.16666667 0.50000000 1.388889e-02
0.00000000 0.33333333 0.00000000 1.388889e-02
0.00000000 0.33333333 0.50000000 1.388889e-02
0.00000000 0.50000000 0.00000000 1.388889e-02
0.00000000 0.50000000 0.50000000 1.388889e-02
0.00000000 0.66666667 0.00000000 1.388889e-02
0.00000000 0.66666667 0.50000000 1.388889e-02
0.00000000 0.83333333 0.00000000 1.388889e-02
0.00000000 0.83333333 0.50000000 1.388889e-02
0.16666667 0.00000000 0.00000000 1.388889e-02
0.16666667 0.00000000 0.50000000 1.388889e-02
0.16666667 0.16666667 0.00000000 1.388889e-02
0.16666667 0.16666667 0.50000000 1.388889e-02
0.16666667 0.33333333 0.00000000 1.388889e-02
0.16666667 0.33333333 0.50000000 1.388889e-02
0.16666667 0.50000000 0.00000000 1.388889e-02
0.16666667 0.50000000 0.50000000 1.388889e-02
0.16666667 0.66666667 0.00000000 1.388889e-02
0.16666667 0.66666667 0.50000000 1.388889e-02
0.16666667 0.83333333 0.00000000 1.388889e-02
0.16666667 0.83333333 0.50000000 1.388889e-02
0.33333333 0.00000000 0.00000000 1.388889e-02
0.33333333 0.00000000 0.50000000 1.388889e-02
0.33333333 0.16666667 0.00000000 1.388889e-02
0.33333333 0.16666667 0.50000000 1.388889e-02
0.33333333 0.33333333 0.00000000 1.388889e-02
0.33333333 0.33333333 0.50000000 1.388889e-02
0.33333333 0.50000000 0.00000000 1.388889e-02
0.33333333 0.50000000 0.50000000 1.388889e-02
0.33333333 0.66666667 0.00000000 1.388889e-02
0.33333333 0.66666667 0.50000000 1.388889e-02
0.33333333 0.83333333 0.00000000 1.388889e-02
0.33333333 0.83333333 0.50000000 1.388889e-02
0.50000000 0.00000000 0.00000000 1.388889e-02
0.50000000 0.00000000 0.50000000 1.388889e-02
0.50000000 0.16666667 0.00000000 1.388889e-02
0.50000000 0.16666667 0.50000000 1.388889e-02
0.50000000 0.33333333 0.00000000 1.388889e-02
0.50000000 0.33333333 0.50000000 1.388889e-02
0.50000000 0.50000000 0.00000000 1.388889e-02
0.50000000 0.50000000 0.50000000 1.388889e-02
0.50000000 0.66666667 0.00000000 1.388889e-02
0.50000000 0.66666667 0.50000000 1.388889e-02
0.50000000 0.83333333 0.00000000 1.388889e-02
0.50000000 0.83333333 0.50000000 1.388889e-02
0.66666667 0.00000000 0.00000000 1.388889e-02
0.66666667 0.00000000 0.50000000 1.388889e-02
0.66666667 0.16666667 0.00000000 1.388889e-02
0.66666667 0.16666667 0.50000000 1.388889e-02
0.66666667 0.33333333 0.00000000 1.388889e-02
0.66666667 0.33333333 0.50000000 1.388889e-02
0.66666667 0.50000000 0.00000000 1.388889e-02
0.66666667 0.50000000 0.50000000 1.388889e-02
0.66666667 0.66666667 0.00000000 1.388889e-02
0.66666667 0.66666667 0.50000000 1.388889e-02
0.66666667 0.83333333 0.00000000 1.388889e-02
0.66666667 0.83333333 0.50000000 1.388889e-02
0.83333333 0.00000000 0.00000000 1.388889e-02
0.83333333 0.00000000 0.50000000 1.388889e-02
0.83333333 0.16666667 0.00000000 1.388889e-02
0.83333333 0.16666667 0.50000000 1.388889e-02
0.83333333 0.33333333 0.00000000 1.388889e-02
0.83333333 0.33333333 0.50000000 1.388889e-02
0.83333333 0.50000000 0.00000000 1.388889e-02
0.83333333 0.50000000 0.50000000 1.388889e-02
0.83333333 0.66666667 0.00000000 1.388889e-02
0.83333333 0.66666667 0.50000000 1.388889e-02
0.83333333 0.83333333 0.00000000 1.388889e-02
0.83333333 0.83333333 0.50000000 1.388889e-02

#####
ph.in

--
&inputph
outdir = './tmp',
prefix = 'PbTaSe2',
fildyn = 'PbTaSe2.dyn',
amass(1) = 180.9479,
amass(2) = 207.2,
amass(3) = 78.96,
fildvscf = 'dvscf'
ldisp = .true.,
trans = .true.,
nq1=6,
nq2=6,
nq3=2,
tr2_ph = 1.0d-12,
/

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by hlee »

Dear yq_zhao:

Could you show me your full outputs of scf, nscf, ph, and epw with high verbosity?

Sincerely,

H. Lee

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Thanks for your reply.

I have packaged my output files in a zip package attached below, I don't know if you can see it.

I'm using EPW v.5.3.1.

I would appreciate any help in understanding this issue.
Attachments
output.zip
(85.81 KiB) Downloaded 133 times

gkafle1
Posts: 31
Joined: Wed Jun 17, 2020 8:55 pm
Affiliation: Binghamton University

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by gkafle1 »

Hi yq_zhao,

Can you please check your "patterns.2.xml" file in "save/PREFIX.phsave" directory? In the fourth line of "patterns.2.xml" file, you may have
"<QPOINT_NUMBER>1</QPOINT_NUMBER>"

Since I see your error is starting from the second q-point, please change the number "1" to "2" as below
<QPOINT_NUMBER>2</QPOINT_NUMBER>

You also need to specify the correct number in each "patterns.YY.xml" file for the different q-points. For example, for the third q-point, you need to have
<QPOINT_NUMBER>3</QPOINT_NUMBER> in patterns.3.xml file and so on.

Please let me know if this works.

Best
Gyanu
Binghamton University

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Thanks for your reply

According to your suggestion, I have checked the file patterns.2.xml, and I did not find the error you mentioned

patterns.1.xml show that

Code: Select all

<?xml version="1.0" encoding="UTF-8"?>
<Root>
  <IRREPS_INFO>
    <QPOINT_NUMBER>1</QPOINT_NUMBER>
    <QPOINT_GROUP_RANK>12</QPOINT_GROUP_RANK>
    <MINUS_Q_SYM>false</MINUS_Q_SYM>
    <NUMBER_IRR_REP>8</NUMBER_IRR_REP>
    <REPRESENTION.1>
      <NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -0.607683603932091       0.000000000000000E+000
 -0.361553090862332       0.000000000000000E+000
 -4.942626500729956E-017  0.000000000000000E+000
  3.176561698835969E-017  0.000000000000000E+000
 -1.728787524671087E-017  0.000000000000000E+000
 -8.344534914694507E-017  0.000000000000000E+000
  0.607683603932092       0.000000000000000E+000
  0.361553090862331       0.000000000000000E+000
 -9.583828116998810E-018  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
      <PERTURBATION.2>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -0.361553090862331       0.000000000000000E+000
  0.607683603932092       0.000000000000000E+000
  1.099172617762960E-016  0.000000000000000E+000
 -2.199446699109534E-016  0.000000000000000E+000
  1.197009906701508E-016  0.000000000000000E+000
 -5.442693398277470E-017  0.000000000000000E+000
  0.361553090862332       0.000000000000000E+000
 -0.607683603932091       0.000000000000000E+000
 -1.384149130829316E-018  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.2>
    </REPRESENTION.1>
    <REPRESENTION.2>
      <NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -0.607683555703322       0.000000000000000E+000
 -0.361553171923257       0.000000000000000E+000
 -6.289736591161956E-018  0.000000000000000E+000
 -2.494102575078823E-016  0.000000000000000E+000
 -4.574904515470658E-016  0.000000000000000E+000
 -1.784173471086278E-016  0.000000000000000E+000
 -0.607683555703321       0.000000000000000E+000
 -0.361553171923257       0.000000000000000E+000
  5.282643449770931E-018  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
      <PERTURBATION.2>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -0.361553171923257       0.000000000000000E+000
  0.607683555703321       0.000000000000000E+000
 -5.340223470066790E-017  0.000000000000000E+000
 -2.893810559263550E-016  0.000000000000000E+000
 -5.308084471120981E-016  0.000000000000000E+000
  2.629062914285749E-016  0.000000000000000E+000
 -0.361553171923256       0.000000000000000E+000
  0.607683555703322       0.000000000000000E+000
 -4.552977573595880E-018  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.2>
    </REPRESENTION.2>
    <REPRESENTION.3>
      <NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  4.468971088206085E-016  0.000000000000000E+000
 -1.932964110111875E-016  0.000000000000000E+000
  2.571728841493069E-032  0.000000000000000E+000
 -0.859394367283186       0.000000000000000E+000
 -0.511313330045221       0.000000000000000E+000
  1.453185265678033E-017  0.000000000000000E+000
  4.046575623994139E-016  0.000000000000000E+000
 -9.148802934298208E-017  0.000000000000000E+000
  1.887584044951797E-041  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
      <PERTURBATION.2>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -2.029477492750536E-016  0.000000000000000E+000
 -6.209974752967200E-017  0.000000000000000E+000
 -2.738287671744540E-032  0.000000000000000E+000
 -0.511313330045221       0.000000000000000E+000
  0.859394367283185       0.000000000000000E+000
 -9.423357819237072E-017  0.000000000000000E+000
 -3.281710246797011E-016  0.000000000000000E+000
  2.397211858796781E-016  0.000000000000000E+000
 -2.009834016465774E-041  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.2>
    </REPRESENTION.3>
    <REPRESENTION.4>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  -1.00000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.4>
    <REPRESENTION.5>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -4.050688341362703E-017  0.000000000000000E+000
  1.959366946517150E-016  0.000000000000000E+000
  6.499527895575178E-024  0.000000000000000E+000
  4.971570057264471E-018  0.000000000000000E+000
 -4.893343778020848E-017  0.000000000000000E+000
  -1.00000000000000       0.000000000000000E+000
 -6.291688016000724E-017  0.000000000000000E+000
  1.063033720174371E-016  0.000000000000000E+000
 -5.932586289637633E-032  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.5>
    <REPRESENTION.6>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  4.970358617257299E-018  0.000000000000000E+000
 -9.361571991592560E-018  0.000000000000000E+000
 -0.707106781186547       0.000000000000000E+000
 -1.214177866098372E-042  0.000000000000000E+000
 -1.084686771645713E-041  0.000000000000000E+000
  3.903629189281235E-032  0.000000000000000E+000
 -4.970358491768514E-018  0.000000000000000E+000
 -6.524492742106978E-017  0.000000000000000E+000
 -0.707106781186548       0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.6>
    <REPRESENTION.7>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -1.761788013327486E-018  0.000000000000000E+000
 -6.458491148374708E-018  0.000000000000000E+000
 -0.707106781186548       0.000000000000000E+000
 -1.141768766513199E-043  0.000000000000000E+000
 -2.548285727154236E-042  0.000000000000000E+000
 -4.307493039930063E-032  0.000000000000000E+000
  6.185538874217591E-018  0.000000000000000E+000
 -5.492022931832189E-017  0.000000000000000E+000
  0.707106781186547       0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.7>
    <REPRESENTION.8>
      <NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
 -0.511313409390006       0.000000000000000E+000
  0.859394320075463       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
      <PERTURBATION.2>
        <DISPLACEMENT_PATTERN>
 -0.859394320075463       0.000000000000000E+000
 -0.511313409390005       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.2>
    </REPRESENTION.8>
  </IRREPS_INFO>
</Root>

patterns.2.xml show that

Code: Select all

<?xml version="1.0" encoding="UTF-8"?>
<Root>
  <IRREPS_INFO>
    <QPOINT_NUMBER>2</QPOINT_NUMBER>
    <QPOINT_GROUP_RANK>12</QPOINT_GROUP_RANK>
    <MINUS_Q_SYM>false</MINUS_Q_SYM>
    <NUMBER_IRR_REP>12</NUMBER_IRR_REP>
    <REPRESENTION.1>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
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  0.000000000000000E+000  0.000000000000000E+000
 -0.500000000137860       0.000000000000000E+000
 -5.078698295246653E-010 -0.499999999862140     
 -5.867968607355258E-018 -3.140713235928715E-017
 -1.109011594354863E-017 -1.519270221453001E-017
  8.094760998539247E-017 -1.414794972155064E-017
 -1.292774079137371E-017 -5.621214202874240E-017
 -0.500000000137861      -1.235123114895487E-015
 -5.078712450590217E-010 -0.499999999862139     
 -6.834688291395832E-018  1.439499609309661E-018
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.1>
    <REPRESENTION.2>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
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  1.364814846232025E-017  1.613115279560556E-017
  9.529168412386117E-018 -2.150484399504328E-017
  4.468688097276724E-017  7.217218667540970E-017
  2.906630739665710E-017 -7.061257289385647E-017
  0.500000000331506       8.604228440844963E-016
  1.221254319894172E-009 -0.499999999668494     
  4.737272600111770E-018  8.603519900643950E-018
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.2>
    <REPRESENTION.3>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
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  0.000000000000000E+000  0.000000000000000E+000
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  4.656599357562177E-032  6.105797631799115E-032
 -0.707106781473160       5.551115123125783E-017
 -1.055868337207500E-009 -0.707106780899935     
  3.153682172618936E-017 -6.425830100700606E-017
  1.266800088856310E-016  1.380418940506779E-016
  2.022906973413910E-017 -8.722012925053381E-017
 -8.775011922191987E-034 -1.059150867618054E-033
        </DISPLACEMENT_PATTERN>
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    <REPRESENTION.4>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
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  0.000000000000000E+000  0.000000000000000E+000
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  4.812945764570899E-017  2.105478626145537E-017
 -1.344767032265596E-016  6.845918102822739E-018
  0.499999999668494       1.110223024625157E-016
 -1.221254194994081E-009  0.500000000331506     
 -3.574451365348185E-017  6.720678469891602E-018
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.4>
    <REPRESENTION.5>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  -1.00000000000000       0.000000000000000E+000
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  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.5>
    <REPRESENTION.6>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -5.870571521618041E-017  1.624499834169127E-016
  2.065228822640571E-016  1.622452614296733E-016
 -5.297263332137036E-031  6.939529989656803E-032
 -8.674091546887655E-016  3.471611737191284E-016
  4.398044347206748E-016  7.737821758653644E-016
  -1.00000000000000       0.000000000000000E+000
 -9.735423145785471E-017  2.469517744256658E-016
  2.527192966306351E-016  9.073727813835315E-017
 -2.239981928262118E-031 -1.486362202478476E-032
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.6>
    <REPRESENTION.7>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
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 -1.521568557339140E-017  7.854609387176828E-017
 -3.687686818263880E-031 -1.356970307784504E-030
 -0.707106780899935       0.000000000000000E+000
  1.055868170674046E-009  0.707106781473160     
  9.579117754274199E-016  3.687457204011644E-016
 -1.775146696113944E-016  9.206387113987081E-017
 -9.945055474816224E-017  1.846148940856568E-016
 -2.463163651960287E-031 -1.056894294353364E-030
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.7>
    <REPRESENTION.8>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  2.684887635508753E-017  1.346102005283989E-016
  2.121292340001895E-016  2.850297495440897E-018
 -0.707106781186548       0.000000000000000E+000
  2.839838542277211E-031 -1.236913986493218E-030
 -1.308093132078421E-030 -3.072703530221619E-031
  6.934683089832696E-031 -4.134286164153647E-032
  2.247881185367585E-018  1.888101827078583E-016
  1.043628431430882E-016 -2.527683918800083E-017
 -0.707106781186548       4.558114062381301E-018
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.8>
    <REPRESENTION.9>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -9.641287513107345E-017  3.772932471345060E-016
  4.663525154287419E-016  6.589596391096126E-017
 -0.707106781186548       0.000000000000000E+000
  5.586421935072945E-032 -2.662657011994321E-031
 -3.810266508119773E-031 -9.188540199237722E-032
  6.310885405644720E-031 -3.656638369233116E-032
 -7.716300950930303E-017  4.531649184838378E-016
  3.612488643046067E-016  9.501871841201784E-017
  0.707106781186548      -4.558114062381187E-018
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.9>
    <REPRESENTION.10>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
      <PERTURBATION.1>
        <DISPLACEMENT_PATTERN>
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
 -0.499999999862140       0.000000000000000E+000
  5.078710507699924E-010  0.500000000137860     
  7.783621565339307E-017  8.230912566007995E-016
  1.430660772918350E-016 -2.403642014522519E-017
 -3.068153282567265E-017 -2.449812345611557E-016
  1.964367555543697E-016  4.374551954780661E-016
 -0.499999999862140      -8.326672684688674E-017
  5.078710785255680E-010  0.500000000137860     
 -1.364765113914098E-016 -3.599693539491199E-016
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.1>
    </REPRESENTION.10>
    <REPRESENTION.11>
      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
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        <DISPLACEMENT_PATTERN>
 -0.707106779779862       0.000000000000000E+000
  5.182166196160409E-009  0.707106782593233     
  0.000000000000000E+000  0.000000000000000E+000
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  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000
        </DISPLACEMENT_PATTERN>
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      <NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
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 -0.707106782593233       0.000000000000000E+000
 -5.182166085138107E-009 -0.707106779779862     
  0.000000000000000E+000  0.000000000000000E+000
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  0.000000000000000E+000  0.000000000000000E+000
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  </IRREPS_INFO>
</Root>

Could you please help me to check whether I have missed the key points

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Hi H. Lee

I have checked ph.out file and prefix.dyn file, and found a problem that could lead to error reporting, but I am not clear that it is just not the problem that leads to error reporting. I hope you can help me check it.

ph.out

Code: Select all


     Program PHONON v.6.7MaX starts on 16Jan2023 at 19:17:40 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    56 processors

     MPI processes distributed on     2 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      56
     Waiting for input...
     Reading input from standard input

     Reading xml data from directory:

     ./tmp/PbTaSe2.save/
     Message from routine read_pp_mesh:
     mesh size missing, using the one in header
     Message from routine read_pp_mesh:
     mesh size missing, using the one in header
     Message from routine read_pp_mesh:
     mesh size missing, using the one in header

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          10      10      3                  562      562      79
     Max          11      11      4                  577      577      99
     Sum         595     595    169                31863    31863    5121
 
     Reading collected, re-writing distributed wavefunctions

     Phonon calculation in the non-collinear magnetic case;
     please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,
     045115 (2019) for the theoretical background.


     Dynamical matrices for ( 6, 6, 2)  uniform grid of q-points
     (  20 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2   0.000000000   0.000000000  -0.180268574
       3   0.000000000   0.189903662   0.000000000
       4   0.000000000   0.189903662  -0.180268574
       5   0.000000000   0.379807323   0.000000000
       6   0.000000000   0.379807323  -0.180268574
       7   0.000000000  -0.569710985   0.000000000
       8   0.000000000  -0.569710985  -0.180268574
       9   0.164461395   0.284855492   0.000000000
      10   0.164461395   0.284855492  -0.180268574
      11   0.164461395   0.474759154   0.000000000
      12   0.164461395   0.474759154  -0.180268574
      13   0.328922791   0.569710985   0.000000000
      14   0.328922791   0.569710985  -0.180268574
      15   0.328922791   0.000000000   0.000000000
      16   0.328922791   0.000000000  -0.180268574
      17  -0.493384186  -0.664662816   0.000000000
      18  -0.493384186  -0.664662816  -0.180268574
      19  -0.328922791  -0.569710985   0.000000000
      20  -0.328922791  -0.569710985  -0.180268574

     Saving dvscf to file. Distribute only q points, not irreducible represetations.

     Calculation of q =    0.0000000   0.0000000   0.0000000

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          10      10      3                  562      562      79
     Max          11      11      4                  577      577      99
     Sum         595     595    169                31863    31863    5121
 

     Title: 
     --                                                                         


     bravais-lattice index     =            0
     lattice parameter (alat)  =       6.4682  a.u.
     unit-cell volume          =     667.5791 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        39.00
     number of Kohn-Sham states=           48
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     200.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Noncollinear calculation with spin-orbit


     celldm(1)=   6.468211  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.013409   0.000000   0.000000 )  
               a(2) = (  -0.506705   0.877638   0.000000 )  
               a(3) = (   0.000000   0.000000   2.773639 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.986768  0.569711  0.000000 )  
               b(2) = (  0.000000  1.139422  0.000000 )  
               b(3) = (  0.000000  0.000000  0.360537 )  


     PseudoPot. # 1 for Ta read from file:
     ../../Ta.SG15.PBE.UPF
     MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
     Pseudo is Norm-conserving, Zval = 13.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1450 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Pb read from file:
     ../../Pb-d.SG15.PBE.UPF
     MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
     Pseudo is Norm-conserving, Zval = 14.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1678 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 3 for Se read from file:
     ../../Se.SG15.PBE.UPF
     MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1214 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
prefix.dyn2

Code: Select all

Dynamical matrix file
--                                                                         
  3    4   0   6.4682113   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
Basis vectors
      1.013409052    0.000000000    0.000000000
     -0.506704527    0.877637984    0.000000000
      0.000000000    0.000000000    2.773639292
           1  'Ta  '    164923.921757601     
           2  'Pb  '    188851.247172114     
           3  'Se  '    71967.6374358595     
    1    2      0.0000000000      0.0000000000      0.0000000000
    2    3      0.0000000000      0.0000000000      0.9025528753
    3    1     -0.0000005074      0.5850922819      1.3868196460
    4    3      0.0000000000      0.0000000000      1.8710864167

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000  -0.180268574 ) 

    1    1
  0.04939253   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.04939253   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000     0.06845794   0.00000000
    1    2
  0.00032998   0.00000000     0.00000000   0.00000000    -0.00000000   0.00000000
  0.00000000   0.00000000     0.00032998   0.00000000    -0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000    -0.02042597  -0.00000000
    1    3
  0.00000000   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000    -0.00000000   0.00000000    -0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
    1    4
 -0.00032998  -0.00000000    -0.00000000  -0.00000000    -0.00000000   0.00000000
 -0.00000000  -0.00000000    -0.00032998  -0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000     0.02042597   0.00000000
    2    1
  0.00032998  -0.00000000     0.00000000  -0.00000000     0.00000000   0.00000000
  0.00000000  -0.00000000     0.00032998  -0.00000000     0.00000000   0.00000000
 -0.00000000   0.00000000    -0.00000000   0.00000000    -0.02042597   0.00000000
    2    2
  0.14423084   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.14423084   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000     0.26831678   0.00000000
    2    3
 -0.15184084   0.00000000    -0.00000000   0.00000000     0.00000000   0.00000000
 -0.00000000   0.00000000    -0.15184084   0.00000000     0.00000000   0.00000000
 -0.00000000   0.00000000    -0.00000000   0.00000000    -0.20515197   0.00000000
    2    4
  0.01005812   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.01005812   0.00000000    -0.00000000   0.00000000
 -0.00000000   0.00000000     0.00000000   0.00000000    -0.02891442   0.00000000
    3    1
  0.00000000  -0.00000000     0.00000000  -0.00000000     0.00000000   0.00000000
  0.00000000  -0.00000000     0.00000000  -0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000    -0.00000000   0.00000000     0.00000000  -0.00000000
    3    2
 -0.15184084  -0.00000000    -0.00000000  -0.00000000    -0.00000000   0.00000000
 -0.00000000  -0.00000000    -0.15184084  -0.00000000    -0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000    -0.20515197  -0.00000000
    3    3
  0.30657141   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.30657141   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000     0.42490688   0.00000000
    3    4
 -0.15184084  -0.00000000    -0.00000000  -0.00000000     0.00000000   0.00000000
 -0.00000000  -0.00000000    -0.15184084  -0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000    -0.20515197  -0.00000000
    4    1
 -0.00032998   0.00000000    -0.00000000   0.00000000     0.00000000   0.00000000
 -0.00000000   0.00000000    -0.00032998   0.00000000     0.00000000   0.00000000
 -0.00000000   0.00000000     0.00000000   0.00000000     0.02042597  -0.00000000
    4    2
  0.01005812   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.01005812   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000    -0.00000000   0.00000000    -0.02891442   0.00000000
    4    3
 -0.15184084   0.00000000    -0.00000000   0.00000000     0.00000000   0.00000000
 -0.00000000   0.00000000    -0.15184084   0.00000000     0.00000000   0.00000000
  0.00000000   0.00000000     0.00000000   0.00000000    -0.20515197   0.00000000
    4    4
  0.14423084   0.00000000     0.00000000   0.00000000    -0.00000000   0.00000000
  0.00000000   0.00000000     0.14423084   0.00000000    -0.00000000   0.00000000
 -0.00000000   0.00000000    -0.00000000   0.00000000     0.26831678   0.00000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000  -0.180268574 ) 

 **************************************************************************
     freq (    1) =       0.522160 [THz] =      17.417384 [cm-1]
 ( -0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
 (  0.294795  0.000000 -0.495480  0.000000  0.000000  0.000000 ) 
 (  0.296028  0.000000 -0.497553  0.000000  0.000000  0.000000 ) 
 (  0.294795  0.000000 -0.495480  0.000000 -0.000000  0.000000 ) 
     freq (    2) =       0.522160 [THz] =      17.417384 [cm-1]
 ( -0.000000  0.000000 -0.000000  0.000000 -0.000000  0.000000 ) 
 (  0.495480  0.000000  0.294795  0.000000 -0.000000  0.000000 ) 
 (  0.497553  0.000000  0.296028  0.000000 -0.000000  0.000000 ) 
 (  0.495480  0.000000  0.294795  0.000000 -0.000000  0.000000 ) 
     freq (    3) =       1.682432 [THz] =      56.119882 [cm-1]
 (  0.511309  0.000000 -0.859387  0.000000 -0.000000  0.000000 ) 
 ( -0.001463  0.000000  0.002458  0.000000  0.000000  0.000000 ) 
 ( -0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
 (  0.001463  0.000000 -0.002458  0.000000  0.000000  0.000000 ) 
     freq (    4) =       1.682432 [THz] =      56.119882 [cm-1]
 (  0.859387  0.000000  0.511309  0.000000  0.000000  0.000000 ) 
 ( -0.002458  0.000000 -0.001463  0.000000  0.000000  0.000000 ) 
 (  0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
 (  0.002458  0.000000  0.001463  0.000000  0.000000  0.000000 ) 
     freq (    5) =       1.684307 [THz] =      56.182441 [cm-1]
 (  0.000000  0.000000  0.000000  0.000000 -0.000000  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000 -0.562934  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000 -0.605154  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000 -0.562934  0.000000 ) 
     freq (    6) =       1.935900 [THz] =      64.574669 [cm-1]
 ( -0.000000  0.000000  0.000000  0.000000 -0.994421  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000 -0.074591  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
 (  0.000000  0.000000 -0.000000  0.000000  0.074591  0.000000 ) 
     freq (    7) =       4.491999 [THz] =     149.836971 [cm-1]
 ( -0.000788  0.000000  0.001325  0.000000  0.000000  0.000000 ) 
 ( -0.361553  0.000000  0.607683  0.000000  0.000000  0.000000 ) 
 (  0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
 (  0.361553  0.000000 -0.607683  0.000000 -0.000000  0.000000 ) 
     freq (    8) =       4.491999 [THz] =     149.836971 [cm-1]
 (  0.001325  0.000000  0.000788  0.000000 -0.000000  0.000000 ) 
 (  0.607683  0.000000  0.361553  0.000000  0.000000  0.000000 ) 
 (  0.000000  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
 ( -0.607683  0.000000 -0.361553  0.000000 -0.000000  0.000000 ) 
     freq (    9) =       6.561185 [THz] =     218.857584 [cm-1]
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
 (  0.308035  0.000000 -0.517732  0.000000  0.000000  0.000000 ) 
 ( -0.267714  0.000000  0.449962  0.000000  0.000000  0.000000 ) 
 (  0.308035  0.000000 -0.517732  0.000000 -0.000000  0.000000 ) 
     freq (   10) =       6.561185 [THz] =     218.857584 [cm-1]
 ( -0.000000  0.000000 -0.000000  0.000000 -0.000000  0.000000 ) 
 ( -0.517732  0.000000 -0.308035  0.000000  0.000000  0.000000 ) 
 (  0.449962  0.000000  0.267714  0.000000 -0.000000  0.000000 ) 
 ( -0.517732  0.000000 -0.308035  0.000000 -0.000000  0.000000 ) 
     freq (   11) =       6.698924 [THz] =     223.452055 [cm-1]
 (  0.000000  0.000000  0.000000  0.000000  0.040392  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000 -0.706530  0.000000 ) 
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000  0.706530  0.000000 ) 
     freq (   12) =       7.813492 [THz] =     260.630022 [cm-1]
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
 ( -0.000000  0.000000  0.000000  0.000000  0.613243  0.000000 ) 
 ( -0.000000  0.000000 -0.000000  0.000000 -0.497860  0.000000 ) 
 (  0.000000  0.000000  0.000000  0.000000  0.613243  0.000000 ) 
 **************************************************************************

epw.out

Code: Select all

                                                                                      
                                       ``:oss/                                        
                           `.+s+.     .+ys--yh+     `./ss+.                           
                          -sh//yy+`   +yy   +yy    -+h+-oyy                           
                          -yh- .oyy/.-sh.   .syo-.:sy-  /yh                           
                 `.-.`    `yh+   -oyyyo.     `/syys:    oys      `.`                  
               `/+ssys+-` `sh+      `                   oys`   .:osyo`                
               -yh- ./syyooyo`                          .sys+/oyo--yh/                
               `yy+    .-:-.                             `-/+/:`  -sh-                
                /yh.                                              oys                 
          ``..---hho---------`   .---------..`      `.-----.`    -hd+---.             
       `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+.   yNMMMMMNm-  oNMMMMMNmo++:`        
       +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`       
       -yy/   /MMM+.`-+/``mMMy-   `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs        
        -yy+` /MMMo:-mMM+`-oo/.    mMMh:     `dMMN/`  dMMm:`dMMMMy..MMMo-.+yo`        
         .sys`/MMMMNNMMMs-         mMMmyooooymMMNo:   oMMM/sMMMMMM++MMN//oh:          
          `sh+/MMMhyyMMMs- `-`     mMMMMMMMMMNmy+-`   -MMMhMMMsmMMmdMMd/yy+           
    `-/+++oyy-/MMM+.`/hh/.`mNm:`   mMMd+/////:-.`      NMMMMMd/:NMMMMMy:/yyo/:.`      
   +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---`           hMMMMN+. oMMMMMo. `-+osyso:`   
   syo     `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:`         +MMMMs:`  dMMMN/`     ``:syo   
   /yh`     :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:`         .oyys:`   .oyys:`        +yh   
   -yh-        ````````````````    `````````              ``        ``          oys   
   -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:   
   shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`   
                                                                                      
  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,                                 
                                                Comput. Phys. Commun. 209, 116 (2016) 
                                                                                      

     Program EPW v.5.4.1 starts on 15Mar2023 at 17: 7:48 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       8
     88542 MiB available memory on the printing compute node when the environment starts
 
     Waiting for input...
     Reading input from standard input

     WARNING: The specified dis_win_min is ignored.
              You should instead use bands_skipped = 'exclude_bands = ...'
              to control the lower bound of band manifold.

     Reading supplied temperature list.

     Reading xml data from directory:

     ./PbTaSe2.save/

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1177     475    187                90067    22783    5619
 
     Using Slab Decomposition
 
     Reading collected, re-writing distributed wavefunctions

     --                                                                         

     bravais-lattice index     =            0
     lattice parameter (a_0)   =       6.5546  a.u.
     unit-cell volume          =     667.6154 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     kinetic-energy cut-off    =      40.0000  Ry
     charge density cut-off    =     400.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    6.55461  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  2.7375 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000  0.5774  0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000  0.0000  0.3653 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Pb 207.2000   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        Se  78.9600   tau( 2) = (    0.00000    0.00000    0.89079  )
        3        Ta 180.9479   tau( 3) = (   -0.00000    0.57735    1.36875  )
        4        Se  78.9600   tau( 4) = (    0.00000    0.00000    1.84671  )
 
     13 Sym.Ops. (with q -> -q+G )


     G cutoff =  435.3059  (  90067 G-vectors)     FFT grid: ( 45, 45,120)
     G cutoff =  174.1224  (  22783 G-vectors)  smooth grid: ( 27, 27, 27)
     number of k points=   72  gaussian broad. (Ry)=  0.0200     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0277778
        k(    2) = (   0.0000000   0.0000000   0.1826484), wk =   0.0277778
        k(    3) = (   0.0000000   0.1924501   0.0000000), wk =   0.0277778
        k(    4) = (   0.0000000   0.1924501   0.1826484), wk =   0.0277778
        k(    5) = (   0.0000000   0.3849002   0.0000000), wk =   0.0277778
        k(    6) = (   0.0000000   0.3849002   0.1826484), wk =   0.0277778
        k(    7) = (   0.0000000   0.5773503   0.0000000), wk =   0.0277778
        k(    8) = (   0.0000000   0.5773503   0.1826484), wk =   0.0277778
        k(    9) = (   0.0000000   0.7698004   0.0000000), wk =   0.0277778
        k(   10) = (   0.0000000   0.7698004   0.1826484), wk =   0.0277778
        k(   11) = (   0.0000000   0.9622504   0.0000000), wk =   0.0277778
        k(   12) = (   0.0000000   0.9622504   0.1826484), wk =   0.0277778
        k(   13) = (   0.1666667   0.0962250   0.0000000), wk =   0.0277778
        k(   14) = (   0.1666667   0.0962250   0.1826484), wk =   0.0277778
        k(   15) = (   0.1666667   0.2886751   0.0000000), wk =   0.0277778
        k(   16) = (   0.1666667   0.2886751   0.1826484), wk =   0.0277778
        k(   17) = (   0.1666667   0.4811252   0.0000000), wk =   0.0277778
        k(   18) = (   0.1666667   0.4811252   0.1826484), wk =   0.0277778
        k(   19) = (   0.1666667   0.6735753   0.0000000), wk =   0.0277778
        k(   20) = (   0.1666667   0.6735753   0.1826484), wk =   0.0277778
        k(   21) = (   0.1666667   0.8660254   0.0000000), wk =   0.0277778
        k(   22) = (   0.1666667   0.8660254   0.1826484), wk =   0.0277778
        k(   23) = (   0.1666667   1.0584755   0.0000000), wk =   0.0277778
        k(   24) = (   0.1666667   1.0584755   0.1826484), wk =   0.0277778
        k(   25) = (   0.3333333   0.1924501   0.0000000), wk =   0.0277778
        k(   26) = (   0.3333333   0.1924501   0.1826484), wk =   0.0277778
        k(   27) = (   0.3333333   0.3849002   0.0000000), wk =   0.0277778
        k(   28) = (   0.3333333   0.3849002   0.1826484), wk =   0.0277778
        k(   29) = (   0.3333333   0.5773503   0.0000000), wk =   0.0277778
        k(   30) = (   0.3333333   0.5773503   0.1826484), wk =   0.0277778
        k(   31) = (   0.3333333   0.7698004   0.0000000), wk =   0.0277778
        k(   32) = (   0.3333333   0.7698004   0.1826484), wk =   0.0277778
        k(   33) = (   0.3333333   0.9622505   0.0000000), wk =   0.0277778
        k(   34) = (   0.3333333   0.9622505   0.1826484), wk =   0.0277778
        k(   35) = (   0.3333333   1.1547005   0.0000000), wk =   0.0277778
        k(   36) = (   0.3333333   1.1547005   0.1826484), wk =   0.0277778
        k(   37) = (   0.5000000   0.2886751   0.0000000), wk =   0.0277778
        k(   38) = (   0.5000000   0.2886751   0.1826484), wk =   0.0277778
        k(   39) = (   0.5000000   0.4811252   0.0000000), wk =   0.0277778
        k(   40) = (   0.5000000   0.4811252   0.1826484), wk =   0.0277778
        k(   41) = (   0.5000000   0.6735753   0.0000000), wk =   0.0277778
        k(   42) = (   0.5000000   0.6735753   0.1826484), wk =   0.0277778
        k(   43) = (   0.5000000   0.8660254   0.0000000), wk =   0.0277778
        k(   44) = (   0.5000000   0.8660254   0.1826484), wk =   0.0277778
        k(   45) = (   0.5000000   1.0584755   0.0000000), wk =   0.0277778
        k(   46) = (   0.5000000   1.0584755   0.1826484), wk =   0.0277778
        k(   47) = (   0.5000000   1.2509256   0.0000000), wk =   0.0277778
        k(   48) = (   0.5000000   1.2509256   0.1826484), wk =   0.0277778
        k(   49) = (   0.6666667   0.3849002   0.0000000), wk =   0.0277778
        k(   50) = (   0.6666667   0.3849002   0.1826484), wk =   0.0277778
        k(   51) = (   0.6666667   0.5773503   0.0000000), wk =   0.0277778
        k(   52) = (   0.6666667   0.5773503   0.1826484), wk =   0.0277778
        k(   53) = (   0.6666667   0.7698004   0.0000000), wk =   0.0277778
        k(   54) = (   0.6666667   0.7698004   0.1826484), wk =   0.0277778
        k(   55) = (   0.6666667   0.9622505   0.0000000), wk =   0.0277778
        k(   56) = (   0.6666667   0.9622505   0.1826484), wk =   0.0277778
        k(   57) = (   0.6666667   1.1547005   0.0000000), wk =   0.0277778
        k(   58) = (   0.6666667   1.1547005   0.1826484), wk =   0.0277778
        k(   59) = (   0.6666667   1.3471506   0.0000000), wk =   0.0277778
        k(   60) = (   0.6666667   1.3471506   0.1826484), wk =   0.0277778
        k(   61) = (   0.8333333   0.4811252   0.0000000), wk =   0.0277778
        k(   62) = (   0.8333333   0.4811252   0.1826484), wk =   0.0277778
        k(   63) = (   0.8333333   0.6735753   0.0000000), wk =   0.0277778
        k(   64) = (   0.8333333   0.6735753   0.1826484), wk =   0.0277778
        k(   65) = (   0.8333333   0.8660254   0.0000000), wk =   0.0277778
        k(   66) = (   0.8333333   0.8660254   0.1826484), wk =   0.0277778
        k(   67) = (   0.8333333   1.0584755   0.0000000), wk =   0.0277778
        k(   68) = (   0.8333333   1.0584755   0.1826484), wk =   0.0277778
        k(   69) = (   0.8333333   1.2509256   0.0000000), wk =   0.0277778
        k(   70) = (   0.8333333   1.2509256   0.1826484), wk =   0.0277778
        k(   71) = (   0.8333333   1.4433757   0.0000000), wk =   0.0277778
        k(   72) = (   0.8333333   1.4433757   0.1826484), wk =   0.0277778

     PseudoPot. # 1 for Ta read from file:
     ../../Ta.SG15.PBE.UPF
     MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
     Pseudo is Norm-conserving, Zval = 13.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1450 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Pb read from file:
     ../../Pb-d.SG15.PBE.UPF
     MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
     Pseudo is Norm-conserving, Zval = 14.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1678 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 3 for Se read from file:
     ../../Se.SG15.PBE.UPF
     MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1214 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     EPW          :      0.79s CPU      0.95s WALL

     EPW          :      1.93s CPU      2.11s WALL

     -------------------------------------------------------------------
     Wannierization on  6 x  6 x  2 electronic grid
     -------------------------------------------------------------------
 
     Spin CASE ( default = unpolarized )
 
     Initializing Wannier90
 
 
     Initial Wannier projections
 
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   1
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   2
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   3
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   1
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   2
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   3
     (   0.00000   0.00000   0.00000) :  l =   1 mr =   1
     (   0.00000   0.00000   0.00000) :  l =   1 mr =   2
     (   0.00000   0.00000   0.00000) :  l =   1 mr =   3
     (   0.33333   0.66667   0.50000) :  l =   2 mr =   1
     (   0.33333   0.66667   0.50000) :  l =   2 mr =   2
     (   0.33333   0.66667   0.50000) :  l =   2 mr =   3
     (   0.33333   0.66667   0.50000) :  l =   2 mr =   4
     (   0.33333   0.66667   0.50000) :  l =   2 mr =   5

      - Number of bands is ( 34)
      - Number of total bands is ( 34)
      - Number of excluded bands is (  0)
      - Number of wannier functions is ( 14)
      - All guiding functions are given 
 
  Reading data about k-point neighbours 
 
      - All neighbours are found 
 
     AMN
      k points =    72 in    8 pools
            1 of    9 on ionode
            2 of    9 on ionode
            3 of    9 on ionode
            4 of    9 on ionode
            5 of    9 on ionode
            6 of    9 on ionode
            7 of    9 on ionode
            8 of    9 on ionode
            9 of    9 on ionode
 
     AMN calculated
 
     MMN
      k points =    72 in    8 pools
            1 of    9 on ionode
            2 of    9 on ionode
            3 of    9 on ionode
            4 of    9 on ionode
            5 of    9 on ionode
            6 of    9 on ionode
            7 of    9 on ionode
            8 of    9 on ionode
            9 of    9 on ionode
     MMN calculated
 
     Running Wannier90
 
     Wannier Function centers (cartesian, alat) and spreads (ang):
 
     (   0.00454   0.00796   0.73035) :   1.80900
     (  -0.05207  -0.02010   0.97037) :   4.15628
     (   0.01800  -0.14041   1.02361) :   3.40908
     (   0.00249   0.00081   2.00275) :   1.95607
     (  -0.16082  -0.07282   1.70167) :   2.60782
     (   0.00005  -0.00047  -0.00010) :   0.88810
     (  -0.00001  -0.00002  -0.00002) :   0.80173
     (   1.00005   0.00002  -0.00000) :   0.82592
     (  -0.49995  -0.86574   0.00001) :   1.35074
     (  -0.50001   0.86597  -0.00007) :   0.70017
     (  -0.35698   0.76619   1.70210) :   2.81122
     (   0.01540   0.17115   1.70328) :   2.85024
     (   0.02598   0.14578   1.06889) :   2.15880
     (   0.49986   0.86600  -0.00012) :   0.67288
 
     -------------------------------------------------------------------
     WANNIER      :     14.14s CPU     19.39s WALL (       1 calls)
     -------------------------------------------------------------------

     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :      0.07s CPU      0.56s WALL (       1 calls)
     Symmetries of Bravais lattice:  24
     Symmetries of crystal:          12


     ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q: 12
          in addition sym. q -> -q+G:
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
     Imposing acoustic sum rule on the dynamical matrix
 
        q(    1 ) = (   0.0000000   0.0000000   0.0000000 )


     ===================================================================
     irreducible q point #    2
     ===================================================================

     Symmetries of small group of q: 12
          in addition sym. q -> -q+G:
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000  -0.182648357

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

     stopping ...
irreducible q point # 2 in epw.out is '0.000000000 0.000000000 -0.182648357', but in ph.out and prefix.dyn2 the q2 point is '0.000000000 0.000000000 -0.180268574'. Is this the source of the error? Do I need to re-select the qpoint of ph.in.

gkafle1
Posts: 31
Joined: Wed Jun 17, 2020 8:55 pm
Affiliation: Binghamton University

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by gkafle1 »

Hi yq_zhao,

When I see your output files, the lattice parameters in scf.out/nscf.out and ph.out files are different. Did you use one scf.in file to calculate phonon and another scf.in for the EPW calculation? My suggestion would be to take the same scf.in file from the phonon calculation and rerun the EPW, the problem may be solved.

Please let me know if this works.

Best
Gyanu
Binghamton University

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Hi Gyanu

Thanks for your reply.

I followed your advice and carefully checked scf.in in phonons and EPW files. There is a problem with not using the same scf.in. and the source of the error is probably in the scf.in inside phonons. I typed noncolin=.true. and lspinorb=.true. These two parameters are missing from scf.in in the epw file.

However, the operation of epw.x did not succeed. I hope you can give me some suggestions.

epw.out

Code: Select all

                                                                                      
                                       ``:oss/                                        
                           `.+s+.     .+ys--yh+     `./ss+.                           
                          -sh//yy+`   +yy   +yy    -+h+-oyy                           
                          -yh- .oyy/.-sh.   .syo-.:sy-  /yh                           
                 `.-.`    `yh+   -oyyyo.     `/syys:    oys      `.`                  
               `/+ssys+-` `sh+      `                   oys`   .:osyo`                
               -yh- ./syyooyo`                          .sys+/oyo--yh/                
               `yy+    .-:-.                             `-/+/:`  -sh-                
                /yh.                                              oys                 
          ``..---hho---------`   .---------..`      `.-----.`    -hd+---.             
       `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+.   yNMMMMMNm-  oNMMMMMNmo++:`        
       +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`       
       -yy/   /MMM+.`-+/``mMMy-   `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs        
        -yy+` /MMMo:-mMM+`-oo/.    mMMh:     `dMMN/`  dMMm:`dMMMMy..MMMo-.+yo`        
         .sys`/MMMMNNMMMs-         mMMmyooooymMMNo:   oMMM/sMMMMMM++MMN//oh:          
          `sh+/MMMhyyMMMs- `-`     mMMMMMMMMMNmy+-`   -MMMhMMMsmMMmdMMd/yy+           
    `-/+++oyy-/MMM+.`/hh/.`mNm:`   mMMd+/////:-.`      NMMMMMd/:NMMMMMy:/yyo/:.`      
   +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---`           hMMMMN+. oMMMMMo. `-+osyso:`   
   syo     `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:`         +MMMMs:`  dMMMN/`     ``:syo   
   /yh`     :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:`         .oyys:`   .oyys:`        +yh   
   -yh-        ````````````````    `````````              ``        ``          oys   
   -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:   
   shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`   
                                                                                      
  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,                                 
                                                Comput. Phys. Commun. 209, 116 (2016) 
                                                                                      

     Program EPW v.5.3.1 starts on 19Mar2023 at 20:49:54 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    64 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =      64
     Waiting for input...
     Reading input from standard input

     WARNING: The specified dis_win_min is ignored.
              You should instead use bands_skipped = 'exclude_bands = ...'
              to control the lower bound of band manifold.

     Reading supplied temperature list.

     Reading xml data from directory:

     ./PbTaSe2.save/
     Message from routine read_pp_mesh:
     mesh size missing, using the one in header
     Message from routine read_pp_mesh:
     mesh size missing, using the one in header
     Message from routine read_pp_mesh:
     mesh size missing, using the one in header

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         595     595    223                31863    31863    7351
 
     Reading collected, re-writing distributed wavefunctions

     --                                                                         

     bravais-lattice index     =            0
     lattice parameter (a_0)   =       6.4682  a.u.
     unit-cell volume          =     667.5791 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     kinetic-energy cut-off    =      50.0000  Ry
     charge density cut-off    =     200.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Non magnetic calculation with spin-orbit

     celldm(1)=    6.46821  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0134  0.0000  0.0000 )  
               a(2) = ( -0.5067  0.8776  0.0000 )  
               a(3) = (  0.0000  0.0000  2.7736 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  0.9868  0.5697  0.0000 )  
               b(2) = (  0.0000  1.1394  0.0000 )  
               b(3) = (  0.0000  0.0000  0.3605 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Pb 207.2000   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        Se  78.9600   tau( 2) = (    0.00000    0.00000    0.90255  )
        3        Ta 180.9479   tau( 3) = (   -0.00000    0.58509    1.38682  )
        4        Se  78.9600   tau( 4) = (    0.00000    0.00000    1.87109  )
 
     13 Sym.Ops. (with q -> -q+G )


     G cutoff =  211.9526  (  31863 G-vectors)     FFT grid: ( 30, 30, 81)
     number of k points=   72  gaussian broad. (Ry)=  0.0200     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0138889
        k(    2) = (   0.0000000   0.0000000   0.1802686), wk =   0.0138889
        k(    3) = (   0.0000000   0.1899037   0.0000000), wk =   0.0138889
        k(    4) = (   0.0000000   0.1899037   0.1802686), wk =   0.0138889
        k(    5) = (   0.0000000   0.3798073   0.0000000), wk =   0.0138889
        k(    6) = (   0.0000000   0.3798073   0.1802686), wk =   0.0138889
        k(    7) = (   0.0000000   0.5697110   0.0000000), wk =   0.0138889
        k(    8) = (   0.0000000   0.5697110   0.1802686), wk =   0.0138889
        k(    9) = (   0.0000000   0.7596146   0.0000000), wk =   0.0138889
        k(   10) = (   0.0000000   0.7596146   0.1802686), wk =   0.0138889
        k(   11) = (   0.0000000   0.9495183   0.0000000), wk =   0.0138889
        k(   12) = (   0.0000000   0.9495183   0.1802686), wk =   0.0138889
        k(   13) = (   0.1644614   0.0949518   0.0000000), wk =   0.0138889
        k(   14) = (   0.1644614   0.0949518   0.1802686), wk =   0.0138889
        k(   15) = (   0.1644614   0.2848555   0.0000000), wk =   0.0138889
        k(   16) = (   0.1644614   0.2848555   0.1802686), wk =   0.0138889
        k(   17) = (   0.1644614   0.4747592   0.0000000), wk =   0.0138889
        k(   18) = (   0.1644614   0.4747592   0.1802686), wk =   0.0138889
        k(   19) = (   0.1644614   0.6646628   0.0000000), wk =   0.0138889
        k(   20) = (   0.1644614   0.6646628   0.1802686), wk =   0.0138889
        k(   21) = (   0.1644614   0.8545665   0.0000000), wk =   0.0138889
        k(   22) = (   0.1644614   0.8545665   0.1802686), wk =   0.0138889
        k(   23) = (   0.1644614   1.0444701   0.0000000), wk =   0.0138889
        k(   24) = (   0.1644614   1.0444701   0.1802686), wk =   0.0138889
        k(   25) = (   0.3289228   0.1899037   0.0000000), wk =   0.0138889
        k(   26) = (   0.3289228   0.1899037   0.1802686), wk =   0.0138889
        k(   27) = (   0.3289228   0.3798073   0.0000000), wk =   0.0138889
        k(   28) = (   0.3289228   0.3798073   0.1802686), wk =   0.0138889
        k(   29) = (   0.3289228   0.5697110   0.0000000), wk =   0.0138889
        k(   30) = (   0.3289228   0.5697110   0.1802686), wk =   0.0138889
        k(   31) = (   0.3289228   0.7596146   0.0000000), wk =   0.0138889
        k(   32) = (   0.3289228   0.7596146   0.1802686), wk =   0.0138889
        k(   33) = (   0.3289228   0.9495183   0.0000000), wk =   0.0138889
        k(   34) = (   0.3289228   0.9495183   0.1802686), wk =   0.0138889
        k(   35) = (   0.3289228   1.1394220   0.0000000), wk =   0.0138889
        k(   36) = (   0.3289228   1.1394220   0.1802686), wk =   0.0138889
        k(   37) = (   0.4933842   0.2848555   0.0000000), wk =   0.0138889
        k(   38) = (   0.4933842   0.2848555   0.1802686), wk =   0.0138889
        k(   39) = (   0.4933842   0.4747592   0.0000000), wk =   0.0138889
        k(   40) = (   0.4933842   0.4747592   0.1802686), wk =   0.0138889
        k(   41) = (   0.4933842   0.6646628   0.0000000), wk =   0.0138889
        k(   42) = (   0.4933842   0.6646628   0.1802686), wk =   0.0138889
        k(   43) = (   0.4933842   0.8545665   0.0000000), wk =   0.0138889
        k(   44) = (   0.4933842   0.8545665   0.1802686), wk =   0.0138889
        k(   45) = (   0.4933842   1.0444701   0.0000000), wk =   0.0138889
        k(   46) = (   0.4933842   1.0444701   0.1802686), wk =   0.0138889
        k(   47) = (   0.4933842   1.2343738   0.0000000), wk =   0.0138889
        k(   48) = (   0.4933842   1.2343738   0.1802686), wk =   0.0138889
        k(   49) = (   0.6578456   0.3798073   0.0000000), wk =   0.0138889
        k(   50) = (   0.6578456   0.3798073   0.1802686), wk =   0.0138889
        k(   51) = (   0.6578456   0.5697110   0.0000000), wk =   0.0138889
        k(   52) = (   0.6578456   0.5697110   0.1802686), wk =   0.0138889
        k(   53) = (   0.6578456   0.7596146   0.0000000), wk =   0.0138889
        k(   54) = (   0.6578456   0.7596146   0.1802686), wk =   0.0138889
        k(   55) = (   0.6578456   0.9495183   0.0000000), wk =   0.0138889
        k(   56) = (   0.6578456   0.9495183   0.1802686), wk =   0.0138889
        k(   57) = (   0.6578456   1.1394220   0.0000000), wk =   0.0138889
        k(   58) = (   0.6578456   1.1394220   0.1802686), wk =   0.0138889
        k(   59) = (   0.6578456   1.3293256   0.0000000), wk =   0.0138889
        k(   60) = (   0.6578456   1.3293256   0.1802686), wk =   0.0138889
        k(   61) = (   0.8223070   0.4747592   0.0000000), wk =   0.0138889
        k(   62) = (   0.8223070   0.4747592   0.1802686), wk =   0.0138889
        k(   63) = (   0.8223070   0.6646628   0.0000000), wk =   0.0138889
        k(   64) = (   0.8223070   0.6646628   0.1802686), wk =   0.0138889
        k(   65) = (   0.8223070   0.8545665   0.0000000), wk =   0.0138889
        k(   66) = (   0.8223070   0.8545665   0.1802686), wk =   0.0138889
        k(   67) = (   0.8223070   1.0444701   0.0000000), wk =   0.0138889
        k(   68) = (   0.8223070   1.0444701   0.1802686), wk =   0.0138889
        k(   69) = (   0.8223070   1.2343738   0.0000000), wk =   0.0138889
        k(   70) = (   0.8223070   1.2343738   0.1802686), wk =   0.0138889
        k(   71) = (   0.8223070   1.4242775   0.0000000), wk =   0.0138889
        k(   72) = (   0.8223070   1.4242775   0.1802686), wk =   0.0138889

     PseudoPot. # 1 for Ta read from file:
     ../../Ta.SG15.PBE.UPF
     MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
     Pseudo is Norm-conserving, Zval = 13.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1450 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Pb read from file:
     ../../Pb-d.SG15.PBE.UPF
     MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
     Pseudo is Norm-conserving, Zval = 14.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1678 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 3 for Se read from file:
     ../../Se.SG15.PBE.UPF
     MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1214 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     EPW          :      1.00s CPU      6.32s WALL

     EPW          :      1.54s CPU      6.87s WALL

     -------------------------------------------------------------------
     Wannierization on  6 x  6 x  2 electronic grid
     -------------------------------------------------------------------
 
     Spin CASE ( non-collinear )
 
     Initializing Wannier90
 
 
     Initial Wannier projections
 
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   1
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   1
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   2
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   2
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   3
     (   0.00000   0.00000   0.32540) :  l =   1 mr =   3
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   1
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   1
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   2
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   2
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   3
     (   0.00000   0.00000   0.67460) :  l =   1 mr =   3
     (   0.00000   0.00000   0.00000) :  l =   1 mr =   1
     (   0.00000   0.00000   0.00000) :  l =   1 mr =   1

      - Number of bands is ( 48)
      - Number of total bands is ( 48)
      - Number of excluded bands is (  0)
      - Number of wannier functions is ( 14)
      - All guiding functions are given 
 
  Reading data about k-point neighbours 
 
      - All neighbours are found 
 
     AMN
      k points =    72 in   64 pools
            1 of    2 on ionode
            2 of    2 on ionode

scf.out (epw)

Code: Select all


     Program PWSCF v.7.0 starts on 15Mar2023 at 15:56:44 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8
     649 MiB available memory on the printing compute node when the environment starts
 
     Reading input from scf.in
Warning: card &CELL ignored
Warning: card / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  4

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     Message from routine setup:
     no reason to have ecutrho>4*ecutwfc
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         147      59     18                11257     2845     482
     Max         148      60     20                11259     2852     487
     Sum        1177     475    151                90067    22783    3873
 
     Using Slab Decomposition
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       6.5546  a.u.
     unit-cell volume          =     667.6154 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        39.00
     number of Kohn-Sham states=           24
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     400.0000  Ry
     scf convergence threshold =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   6.554615  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.737501 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.365297 )  


     PseudoPot. # 1 for Ta read from file:
     ../../Ta.SG15.PBE.UPF
     MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
     Pseudo is Norm-conserving, Zval = 13.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1450 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Pb read from file:
     ../../Pb-d.SG15.PBE.UPF
     MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
     Pseudo is Norm-conserving, Zval = 14.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1678 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
.......
 
     1.0000   1.0000   1.0000   1.0000  -0.0287  -0.0000  -0.0000  -0.0000

     the Fermi energy is    10.0112 ev

!    total energy              =    -270.86030587 Ry
     estimated scf accuracy    <       0.00000002 Ry
     smearing contrib. (-TS)   =      -0.00022619 Ry
     internal energy E=F+TS    =    -270.86007969 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =     -97.28428803 Ry
     hartree contribution      =      64.18235745 Ry
     xc contribution           =     -36.32920293 Ry
     ewald contribution        =    -201.42894618 Ry

     convergence has been achieved in   9 iterations

     Writing all to output data dir ./PbTaSe2.save/
 
     init_run     :      3.41s CPU      3.54s WALL (       1 calls)
     electrons    :     69.91s CPU     72.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      2.48s CPU      2.59s WALL (       1 calls)
     wfcinit:atom :      0.04s CPU      0.04s WALL (     185 calls)
     wfcinit:wfcr :      2.28s CPU      2.39s WALL (     185 calls)
     potinit      :      0.49s CPU      0.50s WALL (       1 calls)
     hinit0       :      0.28s CPU      0.30s WALL (       1 calls)

     Called by electrons:
     c_bands      :     61.14s CPU     63.06s WALL (       9 calls)
     sum_band     :      8.51s CPU      8.82s WALL (       9 calls)
     v_of_rho     :      0.23s CPU      0.27s WALL (      10 calls)
     v_h          :      0.01s CPU      0.02s WALL (      10 calls)
     v_xc         :      0.22s CPU      0.26s WALL (      10 calls)
     mix_rho      :      0.03s CPU      0.03s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      1.21s CPU      1.28s WALL (    3515 calls)
     init_us_2:cp :      1.19s CPU      1.26s WALL (    3515 calls)
     cegterg      :     56.69s CPU     58.47s WALL (    1665 calls)

     Called by sum_band:
     sum_band:wei :      0.19s CPU      0.19s WALL (       9 calls)
     sum_band:loo :      8.29s CPU      8.59s WALL (       9 calls)
     sum_band:buf :      0.08s CPU      0.08s WALL (    1665 calls)
     sum_band:ini :      0.58s CPU      0.61s WALL (    1665 calls)

     Called by *egterg:
     cdiaghg      :     10.06s CPU     10.23s WALL (    8077 calls)
     cegterg:over :      1.62s CPU      1.67s WALL (    6412 calls)
     cegterg:upda :      0.85s CPU      0.87s WALL (    6412 calls)
     cegterg:last :      1.20s CPU      1.22s WALL (    3713 calls)
     h_psi        :     43.83s CPU     45.44s WALL (    8262 calls)
     g_psi        :      0.16s CPU      0.17s WALL (    6412 calls)

     Called by h_psi:
     h_psi:calbec :      1.92s CPU      1.99s WALL (    8262 calls)
     vloc_psi     :     39.86s CPU     41.33s WALL (    8262 calls)
     add_vuspsi   :      1.76s CPU      1.81s WALL (    8262 calls)

     General routines
     calbec       :      1.86s CPU      1.93s WALL (    8262 calls)
     fft          :      0.14s CPU      0.16s WALL (     117 calls)
     ffts         :      0.00s CPU      0.01s WALL (      19 calls)
     fftw         :     43.46s CPU     45.06s WALL (  260088 calls)
     interpolate  :      0.01s CPU      0.02s WALL (      10 calls)
 
     Parallel routines
 
     PWSCF        :   1m13.75s CPU   1m17.21s WALL

 
   This run was terminated on:  15:58: 1  15Mar2023            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=


gkafle1
Posts: 31
Joined: Wed Jun 17, 2020 8:55 pm
Affiliation: Binghamton University

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by gkafle1 »

Hi yq_zhao,

Can you please send me your inputs for phonon and EPW calculations?

Thanks!

Gyanu

yq_zhao
Posts: 26
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Issues running epw.x to calculate the electro-phonon coupling

Post by yq_zhao »

Hi Gyanu

There are input file in phonons and EPW files.

scf.in (phonons)

Code: Select all

&CONTROL
  prefix='PbTaSe2',
  calculation='scf', pseudo_dir='../../', outdir='./tmp', verbosity='high',
  tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100,
/
&SYSTEM
  ibrav= 0,
  celldm(1)=6.46821127,
  lspinorb= .TRUE.
  nat= 4, 
  noncolin= .TRUE.
  ntyp= 3,  
  occupations = 'smearing', 
  smearing = 'methfessel-paxton', 
  degauss = 2.0d-2,
  starting_magnetization(1)= 2.00e-1
  starting_magnetization(2)= 0.00e+0
  starting_magnetization(3)= 0.00e+0
  ecutwfc = 50,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.8d0
/
&IONS
/
&CELL
  press_conv_thr=0.1
/
ATOMIC_SPECIES
  Ta 180.9479 Ta.SG15.PBE.UPF
  Pb 207.2 Pb-d.SG15.PBE.UPF
  Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS (alat=  6.46821127)
   1.013409052   0.000000000   0.000000000
  -0.506704527   0.877637984  -0.000000000
   0.000000000  -0.000000000   2.773639292
ATOMIC_POSITIONS (crystal)
Pb            0.0000000000       -0.0000000000       -0.0000000000
Se           -0.0000000000       -0.0000000000        0.3254038396
Ta            0.3333330000        0.6666670000        0.5000000000
Se            0.0000000000        0.0000000000        0.6745961604

K_POINTS {automatic}
  18 18 8 0 0 0
ph.in

Code: Select all

--
&inputph
  outdir   = './tmp',
  prefix   = 'PbTaSe2',
  fildyn   = 'PbTaSe2.dyn',
  amass(1) = 180.9479,
  amass(2) = 207.2,
  amass(3) = 78.96,
  fildvscf = 'dvscf'
  ldisp    = .true.,
  trans    = .true.,
  nq1=6,
  nq2=6,
  nq3=2,
  tr2_ph = 1.0d-12,
/
scf.in (EPW)

Code: Select all

&CONTROL
  prefix='PbTaSe2',
  calculation='scf', pseudo_dir='../../', outdir='./', verbosity='high',
  tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100,
/
&SYSTEM
  ibrav= 0,
  celldm(1)=6.46821127,
  lspinorb= .True.
  nat= 4, 
  noncolin= .True.
  ntyp= 3,  
  occupations = 'smearing', 
  smearing = 'methfessel-paxton', 
  degauss = 2.0d-2,
  ecutwfc = 50,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.8d0
/
&IONS
/
&CELL
  press_conv_thr=0.1
/
ATOMIC_SPECIES
  Ta 180.9479 Ta.SG15.PBE.UPF
  Pb 207.2 Pb-d.SG15.PBE.UPF
  Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS (alat=  6.46821127)
   1.013409052   0.000000000   0.000000000
  -0.506704527   0.877637984  -0.000000000
   0.000000000  -0.000000000   2.773639292
ATOMIC_POSITIONS (crystal)
Pb            0.0000000000       -0.0000000000       -0.0000000000
Se           -0.0000000000       -0.0000000000        0.3254038396
Ta            0.3333330000        0.6666670000        0.5000000000
Se            0.0000000000        0.0000000000        0.6745961604

K_POINTS {automatic}
  18 18 8 0 0 0
nscf.in

Code: Select all

&CONTROL
  prefix='PbTaSe2',
  calculation='nscf', pseudo_dir='../../', outdir='./', verbosity='high',
  tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100,
/
&SYSTEM
  ibrav= 0,
  celldm(1)=6.46821127,
  lspinorb= .True.
  nat= 4, 
  noncolin= .True.
  ntyp= 3,  
  occupations = 'smearing', 
  smearing = 'methfessel-paxton', 
  degauss = 2.0d-2,
  ecutwfc = 50,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.8d0
/
&IONS
/
&CELL
  press_conv_thr=0.1
/
ATOMIC_SPECIES
  Ta 180.9479 Ta.SG15.PBE.UPF
  Pb 207.2 Pb-d.SG15.PBE.UPF
  Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS (alat=  6.46821127)
   1.013409052   0.000000000   0.000000000
  -0.506704527   0.877637984  -0.000000000
   0.000000000  -0.000000000   2.773639292
ATOMIC_POSITIONS (crystal)
Pb            0.0000000000       -0.0000000000       -0.0000000000
Se           -0.0000000000       -0.0000000000        0.3254038396
Ta            0.3333330000        0.6666670000        0.5000000000
Se            0.0000000000        0.0000000000        0.6745961604
K_POINTS {crystal}
72
  0.00000000  0.00000000  0.00000000  1.388889e-02
  0.00000000  0.00000000  0.50000000  1.388889e-02
  0.00000000  0.16666667  0.00000000  1.388889e-02
  0.00000000  0.16666667  0.50000000  1.388889e-02
  0.00000000  0.33333333  0.00000000  1.388889e-02
  0.00000000  0.33333333  0.50000000  1.388889e-02
  0.00000000  0.50000000  0.00000000  1.388889e-02
  0.00000000  0.50000000  0.50000000  1.388889e-02
  0.00000000  0.66666667  0.00000000  1.388889e-02
  0.00000000  0.66666667  0.50000000  1.388889e-02
  0.00000000  0.83333333  0.00000000  1.388889e-02
  0.00000000  0.83333333  0.50000000  1.388889e-02
  0.16666667  0.00000000  0.00000000  1.388889e-02
  0.16666667  0.00000000  0.50000000  1.388889e-02
  0.16666667  0.16666667  0.00000000  1.388889e-02
  0.16666667  0.16666667  0.50000000  1.388889e-02
  0.16666667  0.33333333  0.00000000  1.388889e-02
  0.16666667  0.33333333  0.50000000  1.388889e-02
  0.16666667  0.50000000  0.00000000  1.388889e-02
  0.16666667  0.50000000  0.50000000  1.388889e-02
  0.16666667  0.66666667  0.00000000  1.388889e-02
  0.16666667  0.66666667  0.50000000  1.388889e-02
  0.16666667  0.83333333  0.00000000  1.388889e-02
  0.16666667  0.83333333  0.50000000  1.388889e-02
  0.33333333  0.00000000  0.00000000  1.388889e-02
  0.33333333  0.00000000  0.50000000  1.388889e-02
  0.33333333  0.16666667  0.00000000  1.388889e-02
  0.33333333  0.16666667  0.50000000  1.388889e-02
  0.33333333  0.33333333  0.00000000  1.388889e-02
  0.33333333  0.33333333  0.50000000  1.388889e-02
  0.33333333  0.50000000  0.00000000  1.388889e-02
  0.33333333  0.50000000  0.50000000  1.388889e-02
  0.33333333  0.66666667  0.00000000  1.388889e-02
  0.33333333  0.66666667  0.50000000  1.388889e-02
  0.33333333  0.83333333  0.00000000  1.388889e-02
  0.33333333  0.83333333  0.50000000  1.388889e-02
  0.50000000  0.00000000  0.00000000  1.388889e-02
  0.50000000  0.00000000  0.50000000  1.388889e-02
  0.50000000  0.16666667  0.00000000  1.388889e-02
  0.50000000  0.16666667  0.50000000  1.388889e-02
  0.50000000  0.33333333  0.00000000  1.388889e-02
  0.50000000  0.33333333  0.50000000  1.388889e-02
  0.50000000  0.50000000  0.00000000  1.388889e-02
  0.50000000  0.50000000  0.50000000  1.388889e-02
  0.50000000  0.66666667  0.00000000  1.388889e-02
  0.50000000  0.66666667  0.50000000  1.388889e-02
  0.50000000  0.83333333  0.00000000  1.388889e-02
  0.50000000  0.83333333  0.50000000  1.388889e-02
  0.66666667  0.00000000  0.00000000  1.388889e-02
  0.66666667  0.00000000  0.50000000  1.388889e-02
  0.66666667  0.16666667  0.00000000  1.388889e-02
  0.66666667  0.16666667  0.50000000  1.388889e-02
  0.66666667  0.33333333  0.00000000  1.388889e-02
  0.66666667  0.33333333  0.50000000  1.388889e-02
  0.66666667  0.50000000  0.00000000  1.388889e-02
  0.66666667  0.50000000  0.50000000  1.388889e-02
  0.66666667  0.66666667  0.00000000  1.388889e-02
  0.66666667  0.66666667  0.50000000  1.388889e-02
  0.66666667  0.83333333  0.00000000  1.388889e-02
  0.66666667  0.83333333  0.50000000  1.388889e-02
  0.83333333  0.00000000  0.00000000  1.388889e-02
  0.83333333  0.00000000  0.50000000  1.388889e-02
  0.83333333  0.16666667  0.00000000  1.388889e-02
  0.83333333  0.16666667  0.50000000  1.388889e-02
  0.83333333  0.33333333  0.00000000  1.388889e-02
  0.83333333  0.33333333  0.50000000  1.388889e-02
  0.83333333  0.50000000  0.00000000  1.388889e-02
  0.83333333  0.50000000  0.50000000  1.388889e-02
  0.83333333  0.66666667  0.00000000  1.388889e-02
  0.83333333  0.66666667  0.50000000  1.388889e-02
  0.83333333  0.83333333  0.00000000  1.388889e-02
  0.83333333  0.83333333  0.50000000  1.388889e-02
epw.in

Code: Select all

--
&inputepw
prefix = 'PbTaSe2',
amass(1) = 180.9479
amass(2) = 207.2
amass(3) = 78.96
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 14,

wannierize = .true.
num_iter = 500
dis_froz_max= 7.8
dis_froz_min=-6.8
dis_win_max = 10.8
dis_win_min =-8.2
proj(1) = 'Se:p'
proj(2) = 'Pb:p'
proj(3) = 'Ta:d'

iverbosity = 2

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

fsthick = 0.4 ! eV
degaussw = 0.10 ! 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 = 0.5 ! 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 = 2

nq1 = 6
nq2 = 6
nq3 = 2

mp_mesh_k = .true.
nkf1 = 60
nkf2 = 60
nkf3 = 20

nqf1 = 30
nqf2 = 30
nqf3 = 10
/

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