Error in routine elphel2_shuffle (1) when calculated epw1.in of Pb

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Nacy Cui
Posts: 9
Joined: Tue Dec 14, 2021 2:47 am
Affiliation: theoretical physics

Error in routine elphel2_shuffle (1) when calculated epw1.in of Pb

Post by Nacy Cui »

Dear developers and users,
I'm trying to calculate the epw1.in of Pb according to the EPW manual, but an error was reported in the epw1.out file. And I couldn't find any mistake in the calculation, the files I used in the following attachments. I would appreciate it if someone could give me some suggestions on dealing with this problem.
Best wishes,
Xiangyue
Attachments
scf.in文件<br /><br />&amp;control<br />    calculation='scf'<br />    restart_mode='from_scratch',<br />    prefix='pb',<br />    pseudo_dir = '../',<br />    outdir='./'<br /> /<br /> &amp;system<br />    ibrav=  2,<br />    celldm(1) = 9.2225583816,<br />    nat= 1,<br />    ntyp= 1,<br />    ecutwfc = 30.0<br />    occupations='smearing',<br />    smearing='marzari-vanderbilt',<br />    degauss=0.05<br />    nbnd=10<br /> /<br /> &amp;electrons<br />    conv_thr =  1.0d-10<br />    mixing_beta = 0.7<br /> /<br />ATOMIC_SPECIES<br /> Pb 207.2 pb_s.UPF<br />ATOMIC_POSITIONS<br /> Pb 0.00 0.00 0.00<br />K_POINTS {automatic}<br />6 6 6  0 0 0<br /><br />ph.in文件<br /><br />--<br />&amp;inputph<br />prefix = 'pb',<br />fildyn = 'pb.dyn',<br />fildvscf = 'dvscf',<br />ldisp = .true.,<br />nq1 = 3,<br />nq2 = 3,<br />nq3 = 3,<br />tr2_ph = 1.0d-12<br />/<br /><br />nscf.in 文件<br /><br /> &amp;control<br />    calculation='nscf'<br />    restart_mode='from_scratch',<br />    prefix='pb',<br />    pseudo_dir = '../',<br />    outdir='./'<br /> /<br /> &amp;system<br />    ibrav=  2,<br />    celldm(1) = 9.2225583816,<br />    nat= 1,<br />    ntyp= 1,<br />    ecutwfc = 30.0<br />    occupations='smearing',<br />    smearing='marzari-vanderbilt',<br />    degauss=0.05<br />    nbnd=10<br /> /<br /> &amp;electrons<br />    conv_thr =  1.0d-10<br />    mixing_beta = 0.7<br /> /<br />ATOMIC_SPECIES<br /> Pb 207.2 pb_s.UPF<br />ATOMIC_POSITIONS<br /> Pb 0.00 0.00 0.00<br />K_POINTS crystal<br />216<br />  0.00000000  0.00000000  0.00000000  4.629630e-03<br />  0.00000000  0.00000000  0.16666667  4.629630e-03<br />  0.00000000  0.00000000  0.33333333  4.629630e-03<br />  0.00000000  0.00000000  0.50000000  4.629630e-03<br />  0.00000000  0.00000000  0.66666667  4.629630e-03<br />  0.00000000  0.00000000  0.83333333  4.629630e-03<br />  0.00000000  0.16666667  0.00000000  4.629630e-03<br />  0.00000000  0.16666667  0.16666667  4.629630e-03<br />  0.00000000  0.16666667  0.33333333  4.629630e-03<br />  0.00000000  0.16666667  0.50000000  4.629630e-03<br />  0.00000000  0.16666667  0.66666667  4.629630e-03<br />  0.00000000  0.16666667  0.83333333  4.629630e-03<br />  0.00000000  0.33333333  0.00000000  4.629630e-03<br />  0.00000000  0.33333333  0.16666667  4.629630e-03<br />  0.00000000  0.33333333  0.33333333  4.629630e-03<br />  0.00000000  0.33333333  0.50000000  4.629630e-03<br />  0.00000000  0.33333333  0.66666667  4.629630e-03<br />  0.00000000  0.33333333  0.83333333  4.629630e-03<br />  0.00000000  0.50000000  0.00000000  4.629630e-03<br />  0.00000000  0.50000000  0.16666667  4.629630e-03<br />  0.00000000  0.50000000  0.33333333  4.629630e-03<br />  0.00000000  0.50000000  0.50000000  4.629630e-03<br />  0.00000000  0.50000000  0.66666667  4.629630e-03<br />  0.00000000  0.50000000  0.83333333  4.629630e-03<br />  0.00000000  0.66666667  0.00000000  4.629630e-03<br />  0.00000000  0.66666667  0.16666667  4.629630e-03<br />  0.00000000  0.66666667  0.33333333  4.629630e-03<br />  0.00000000  0.66666667  0.50000000  4.629630e-03<br />  0.00000000  0.66666667  0.66666667  4.629630e-03<br />  0.00000000  0.66666667  0.83333333  4.629630e-03<br />  0.00000000  0.83333333  0.00000000  4.629630e-03<br />  0.00000000  0.83333333  0.16666667  4.629630e-03<br />  0.00000000  0.83333333  0.33333333  4.629630e-03<br />  0.00000000  0.83333333  0.50000000  4.629630e-03<br />  0.00000000  0.83333333  0.66666667  4.629630e-03<br />  0.00000000  0.83333333  0.83333333  4.629630e-03<br />  0.16666667  0.00000000  0.00000000  4.629630e-03<br />  0.16666667  0.00000000  0.16666667  4.629630e-03<br />  0.16666667  0.00000000  0.33333333  4.629630e-03<br />  0.16666667  0.00000000  0.50000000  4.629630e-03<br />  0.16666667  0.00000000  0.66666667  4.629630e-03<br />  0.16666667  0.00000000  0.83333333  4.629630e-03<br />  0.16666667  0.16666667  0.00000000  4.629630e-03<br />  0.16666667  0.16666667  0.16666667  4.629630e-03<br />  0.16666667  0.16666667  0.33333333  4.629630e-03<br />  0.16666667  0.16666667  0.50000000  4.629630e-03<br />  0.16666667  0.16666667  0.66666667  4.629630e-03<br />  0.16666667  0.16666667  0.83333333  4.629630e-03<br />  0.16666667  0.33333333  0.00000000  4.629630e-03<br />  0.16666667  0.33333333  0.16666667  4.629630e-03<br />...<br /><br />epw1.in 文件<br /><br />--<br />&amp;inputepw<br />  prefix      = 'pb',<br />  amass(1)    = 207.2<br />  outdir      = './'<br />  dvscf_dir   = '../phonon/save'<br /><br />  elph        = .true.<br />  epwwrite    = .true.<br />  epwread     = .false.<br /><br />  wannierize  = .true.<br />  nbndsub     =  4<br />  bands_skipped = 'exclude_bands = 1-5'<br />  num_iter    = 300<br />  dis_win_max = 21<br />  dis_froz_max= 13.5<br />  proj(1)     = 'Pb:sp3'<br />  wannier_plot= .true.<br /><br />  band_plot   = .true.<br /><br />  filkf       = 'path2.dat'<br />  filqf       = 'path2.dat'<br /><br />  nk1         = 6<br />  nk2         = 6<br />  nk3         = 6<br /><br />  nq1         = 3<br />  nq2         = 3<br />  nq3         = 3<br /> /<br /><br />epw1.out文件<br />     Program EPW v.5.3.0 starts on  5Mar2022 at  5:14:58<br /><br />     This program is part of the open-source Quantum ESPRESSO suite<br />     for quantum simulation of materials; please cite<br />         &quot;P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br />         &quot;P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br />          URL http://www.quantum-espresso.org&quot;,<br />     in publications or presentations arising from this work. More details at<br />     http://www.quantum-espresso.org/quote<br /><br />     Parallel version (MPI), running on    40 processors<br /><br />     MPI processes distributed on     1 nodes<br />     R &amp; G space division:  proc/nbgrp/npool/nimage =      40<br />     Fft bands division:     nmany     =       1<br /><br />     No temperature supplied. Setting temps(:) to 300 K.<br /><br />     Reading xml data from directory:<br /><br />     ./pb.save/<br /><br />     IMPORTANT: XC functional enforced from input :<br />     Exchange-correlation= PZ<br />                           (   1   1   0   0   0   0   0)<br /> Any further DFT definition will be discarded<br />     Please, verify this is what you really want<br /><br /><br />     Parallelization info<br />     --------------------<br />     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW<br />     Min           8       8      3                  105      105      23<br />     Max           9       9      4                  109      109      27<br />     Sum         349     349    121                 4285     4285     941<br /><br />     Reading collected, re-writing distributed wavefunctions<br /><br />     --<br /><br />     bravais-lattice index     =            2<br />     lattice parameter (a_0)   =       9.2226  a.u.<br />     unit-cell volume          =     196.1075 (a.u.)^3<br />     number of atoms/cell      =            1<br />     number of atomic types    =            1<br />     kinetic-energy cut-off    =      30.0000  Ry<br />     charge density cut-off    =     120.0000  Ry<br />     Exchange-correlation= PZ<br />                           (   1   1   0   0   0   0   0)<br />     celldm(1)=    9.22256  celldm(2)=    0.00000  celldm(3)=    0.00000<br />     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000<br /><br />     crystal axes: (cart. coord. in units of a_0)<br />               a(1) = ( -0.5000  0.0000  0.5000 )<br />               a(2) = (  0.0000  0.5000  0.5000 )<br />               a(3) = ( -0.5000  0.5000  0.0000 )<br /><br />     reciprocal axes: (cart. coord. in units 2 pi/a_0)<br />               b(1) = ( -1.0000 -1.0000  1.0000 )<br />               b(2) = (  1.0000  1.0000  1.0000 )<br />               b(3) = ( -1.0000  1.0000 -1.0000 )<br /><br /><br />     Atoms inside the unit cell:<br /><br />   Cartesian axes<br /><br />     site n.  atom      mass           positions (a_0 units)<br />        1        Pb 207.2000   tau( 1) = (    0.00000    0.00000    0.00000  )<br /><br />     49 Sym.Ops. (with q -&gt; -q+G )<br />    Writing out Wannier function cube files<br /><br />nr1s =   24, nr2s =   24, nr3s =   24<br />write_plot: wannier_plot_supercell =    5    5    5<br />      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000000<br />      Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000000<br />      Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000000<br />      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000000<br /><br /><br />  cube files written<br />     -------------------------------------------------------------------<br />     WANNIER      :     16.88s CPU     75.35s WALL (       1 calls)<br />     -------------------------------------------------------------------<br /><br />     Calculating kgmap<br /><br />     Progress kgmap: ########################################<br />     kmaps        :      0.00s CPU      0.00s WALL (       1 calls)<br />     Symmetries of Bravais lattice:  48<br />     Symmetries of crystal:          48<br /><br /><br />     ===================================================================<br />     irreducible q point #    1<br />     ===================================================================<br />     Symmetries of small group of q: 48<br />          in addition sym. q -&gt; -q+G:<br /><br />     Number of q in the star =    1<br />     List of q in the star:<br />          1   0.000000000   0.000000000   0.000000000<br />     Imposing acoustic sum rule on the dynamical matrix<br /><br />        q(    1 ) = (   0.0000000   0.0000000   0.0000000 )<br />   Error in routine elphel2_shuffle (1):<br />    only one proc per pool in shuffle mode<br />  stopping ...
scf.in文件

&control
calculation='scf'
restart_mode='from_scratch',
prefix='pb',
pseudo_dir = '../',
outdir='./'
/
&system
ibrav= 2,
celldm(1) = 9.2225583816,
nat= 1,
ntyp= 1,
ecutwfc = 30.0
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05
nbnd=10
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 pb_s.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS {automatic}
6 6 6 0 0 0

ph.in文件

--
&inputph
prefix = 'pb',
fildyn = 'pb.dyn',
fildvscf = 'dvscf',
ldisp = .true.,
nq1 = 3,
nq2 = 3,
nq3 = 3,
tr2_ph = 1.0d-12
/

nscf.in 文件

&control
calculation='nscf'
restart_mode='from_scratch',
prefix='pb',
pseudo_dir = '../',
outdir='./'
/
&system
ibrav= 2,
celldm(1) = 9.2225583816,
nat= 1,
ntyp= 1,
ecutwfc = 30.0
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05
nbnd=10
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 pb_s.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS crystal
216
0.00000000 0.00000000 0.00000000 4.629630e-03
0.00000000 0.00000000 0.16666667 4.629630e-03
0.00000000 0.00000000 0.33333333 4.629630e-03
0.00000000 0.00000000 0.50000000 4.629630e-03
0.00000000 0.00000000 0.66666667 4.629630e-03
0.00000000 0.00000000 0.83333333 4.629630e-03
0.00000000 0.16666667 0.00000000 4.629630e-03
0.00000000 0.16666667 0.16666667 4.629630e-03
0.00000000 0.16666667 0.33333333 4.629630e-03
0.00000000 0.16666667 0.50000000 4.629630e-03
0.00000000 0.16666667 0.66666667 4.629630e-03
0.00000000 0.16666667 0.83333333 4.629630e-03
0.00000000 0.33333333 0.00000000 4.629630e-03
0.00000000 0.33333333 0.16666667 4.629630e-03
0.00000000 0.33333333 0.33333333 4.629630e-03
0.00000000 0.33333333 0.50000000 4.629630e-03
0.00000000 0.33333333 0.66666667 4.629630e-03
0.00000000 0.33333333 0.83333333 4.629630e-03
0.00000000 0.50000000 0.00000000 4.629630e-03
0.00000000 0.50000000 0.16666667 4.629630e-03
0.00000000 0.50000000 0.33333333 4.629630e-03
0.00000000 0.50000000 0.50000000 4.629630e-03
0.00000000 0.50000000 0.66666667 4.629630e-03
0.00000000 0.50000000 0.83333333 4.629630e-03
0.00000000 0.66666667 0.00000000 4.629630e-03
0.00000000 0.66666667 0.16666667 4.629630e-03
0.00000000 0.66666667 0.33333333 4.629630e-03
0.00000000 0.66666667 0.50000000 4.629630e-03
0.00000000 0.66666667 0.66666667 4.629630e-03
0.00000000 0.66666667 0.83333333 4.629630e-03
0.00000000 0.83333333 0.00000000 4.629630e-03
0.00000000 0.83333333 0.16666667 4.629630e-03
0.00000000 0.83333333 0.33333333 4.629630e-03
0.00000000 0.83333333 0.50000000 4.629630e-03
0.00000000 0.83333333 0.66666667 4.629630e-03
0.00000000 0.83333333 0.83333333 4.629630e-03
0.16666667 0.00000000 0.00000000 4.629630e-03
0.16666667 0.00000000 0.16666667 4.629630e-03
0.16666667 0.00000000 0.33333333 4.629630e-03
0.16666667 0.00000000 0.50000000 4.629630e-03
0.16666667 0.00000000 0.66666667 4.629630e-03
0.16666667 0.00000000 0.83333333 4.629630e-03
0.16666667 0.16666667 0.00000000 4.629630e-03
0.16666667 0.16666667 0.16666667 4.629630e-03
0.16666667 0.16666667 0.33333333 4.629630e-03
0.16666667 0.16666667 0.50000000 4.629630e-03
0.16666667 0.16666667 0.66666667 4.629630e-03
0.16666667 0.16666667 0.83333333 4.629630e-03
0.16666667 0.33333333 0.00000000 4.629630e-03
0.16666667 0.33333333 0.16666667 4.629630e-03
...

epw1.in 文件

--
&inputepw
prefix = 'pb',
amass(1) = 207.2
outdir = './'
dvscf_dir = '../phonon/save'

elph = .true.
epwwrite = .true.
epwread = .false.

wannierize = .true.
nbndsub = 4
bands_skipped = 'exclude_bands = 1-5'
num_iter = 300
dis_win_max = 21
dis_froz_max= 13.5
proj(1) = 'Pb:sp3'
wannier_plot= .true.

band_plot = .true.

filkf = 'path2.dat'
filqf = 'path2.dat'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 3
nq2 = 3
nq3 = 3
/

epw1.out文件
Program EPW v.5.3.0 starts on 5Mar2022 at 5:14:58

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 40 processors

MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 40
Fft bands division: nmany = 1

No temperature supplied. Setting temps(:) to 300 K.

Reading xml data from directory:

./pb.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 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 8 8 3 105 105 23
Max 9 9 4 109 109 27
Sum 349 349 121 4285 4285 941

Reading collected, re-writing distributed wavefunctions

--

bravais-lattice index = 2
lattice parameter (a_0) = 9.2226 a.u.
unit-cell volume = 196.1075 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 120.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 9.22256 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )


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 )

49 Sym.Ops. (with q -> -q+G )
Writing out Wannier function cube files

nr1s = 24, nr2s = 24, nr3s = 24
write_plot: wannier_plot_supercell = 5 5 5
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000000


cube files written
-------------------------------------------------------------------
WANNIER : 16.88s CPU 75.35s WALL ( 1 calls)
-------------------------------------------------------------------

Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.00s CPU 0.00s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48


===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 48
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 )
Error in routine elphel2_shuffle (1):
only one proc per pool in shuffle mode
stopping ...
epw1.out.png (43.93 KiB) Viewed 593 times

hlee
Posts: 369
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine elphel2_shuffle (1) when calculated epw1.in of Pb

Post by hlee »

Dear Xiangyue:
Error in routine elphel2_shuffle (1):
only one proc per pool in shuffle mode
stopping ...
Currently, you need to use the same number of pools as the number of cores when running EPW, that is, if you use 48 cores, you need to specify the same number of pools by adding to the run script "-nk 48" .

Sincerely,

H. Lee

Nacy Cui
Posts: 9
Joined: Tue Dec 14, 2021 2:47 am
Affiliation: theoretical physics

Re: Error in routine elphel2_shuffle (1) when calculated epw1.in of Pb

Post by Nacy Cui »

I can run successfully according to the method you said. Thanks!

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