[QE-users] Electron-phonon calculation exited during running

Jibiao Li Wed, 21 Oct 2020 02:43:39 -0700

Dear All,



I try to perform el-ph calculations using ph.x (current developer version)with 
the input below, but the calculations stopped and exited just before&nbsp; the 
initiation of electron-phonon interaction&nbsp; calculations.&nbsp; Is this a 
bug of ph.x ? Any solution to this issue? Thank you so much!



... ...



&nbsp;&nbsp;&nbsp;&nbsp; q = (&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp; 0.000000000 ) 

&nbsp;**************************************************************************
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 1) =&nbsp;&nbsp;&nbsp;&nbsp; 
-12.236460 [THz] =&nbsp;&nbsp;&nbsp; -408.164367 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 2) =&nbsp;&nbsp;&nbsp;&nbsp; 
-12.236460 [THz] =&nbsp;&nbsp;&nbsp; -408.164367 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 3) =&nbsp;&nbsp;&nbsp;&nbsp; 
-12.236460 [THz] =&nbsp;&nbsp;&nbsp; -408.164367 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 4) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.279927 [THz] 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.337362 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 5) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.279927 [THz] 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.337362 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 6) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.279927 [THz] 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.337362 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 7) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.332407 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 
311.295591 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 8) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.332407 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 
311.295591 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp;&nbsp; 9) 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.332407 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 
311.295591 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 10) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
25.786128 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 860.132635 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 11) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
25.786128 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 860.132635 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 12) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
25.786128 [THz] =&nbsp;&nbsp;&nbsp;&nbsp; 860.132635 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 13) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
31.282119 [THz] =&nbsp;&nbsp;&nbsp; 1043.459172 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 14) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
31.282119 [THz] =&nbsp;&nbsp;&nbsp; 1043.459172 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 15) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
31.282119 [THz] =&nbsp;&nbsp;&nbsp; 1043.459172 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 16) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
38.547065 [THz] =&nbsp;&nbsp;&nbsp; 1285.791689 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 17) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
38.547065 [THz] =&nbsp;&nbsp;&nbsp; 1285.791689 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 18) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
38.547065 [THz] =&nbsp;&nbsp;&nbsp; 1285.791689 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 19) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
47.476599 [THz] =&nbsp;&nbsp;&nbsp; 1583.648886 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 20) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
47.476599 [THz] =&nbsp;&nbsp;&nbsp; 1583.648886 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 21) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
47.476599 [THz] =&nbsp;&nbsp;&nbsp; 1583.648886 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 22) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
48.297068 [THz] =&nbsp;&nbsp;&nbsp; 1611.016770 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 23) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
48.297068 [THz] =&nbsp;&nbsp;&nbsp; 1611.016770 [cm-1]
&nbsp;&nbsp;&nbsp;&nbsp; freq (&nbsp;&nbsp; 24) =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
48.297068 [THz] =&nbsp;&nbsp;&nbsp; 1611.016770 [cm-1]
&nbsp;**************************************************************************


&nbsp;&nbsp;&nbsp;&nbsp; electron-phonon interaction&nbsp; ...

forrtl: severe (24): end-of-file during read, unit 40, file 
/home/jibiaoli/calc/H3S/cubic/pres_exp/Tc/./bulk.a2Fsave
Image&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 
PC&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Routine&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
Line&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
Source&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 00000000014D6D1B&nbsp; 
Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Unknown&nbsp; Unknown
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 000000000151119F&nbsp; 
Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Unknown&nbsp; Unknown
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 000000000043F1CE&nbsp; 
elphsum_&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 806&nbsp; elphon.f90
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 00000000004161B6&nbsp; 
do_phonon_&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 143&nbsp; do_phonon.f90
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 000000000041047E&nbsp; 
MAIN__&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 87&nbsp; phonon.f90
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 00000000004103B2&nbsp; 
Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Unknown&nbsp; Unknown
libc-2.27.so&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 00007F1F306D3B97&nbsp; 
__libc_start_main&nbsp;&nbsp;&nbsp;&nbsp; Unknown&nbsp; Unknown
ph.x&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 000000000041029A&nbsp; 
Unknown&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Unknown&nbsp; Unknown
--------------------------------------------------------------------------
Primary job&nbsp; terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.




Phonon for bulk 
&nbsp;&amp;inputph
&nbsp; tr2_ph=1.0d-14,
&nbsp; alpha_mix(1)=0.3,
&nbsp; prefix='bulk',
&nbsp; fildvscf='bulk.dv',
&nbsp; amass(1)=1.00794,
&nbsp; amass(2)=32.065,
&nbsp; outdir='./',
&nbsp; fildyn='bulk.dyn',
&nbsp; electron_phonon='interpolated',
&nbsp; el_ph_sigma=0.005,
&nbsp; el_ph_nsigma=10,
&nbsp; trans=.true.,
&nbsp; ldisp=.true.,
&nbsp; nq1=8, nq2=8, nq3=8,
&nbsp; search_sym=.false.,
&nbsp;/




Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected], [email protected]
Homepage: https://www.researchgate.net/profile/Jibiao_Li

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[QE-users] Electron-phonon calculation exited during running

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