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 the
initiation of electron-phonon interaction calculations. Is this a bug of
ph.x ? Any solution to this issue? I look forward to receiving your answers.
... ...
q = ( 0.000000000 0.000000000
0.000000000 )
**************************************************************************
freq ( 1) = -12.236460
[THz] = -408.164367 [cm-1]
freq ( 2) = -12.236460
[THz] = -408.164367 [cm-1]
freq ( 3) = -12.236460
[THz] = -408.164367 [cm-1]
freq ( 4) =
0.279927 [THz] = 9.337362 [cm-1]
freq ( 5) =
0.279927 [THz] = 9.337362 [cm-1]
freq ( 6) =
0.279927 [THz] = 9.337362 [cm-1]
freq ( 7) =
9.332407 [THz] = 311.295591 [cm-1]
freq ( 8) =
9.332407 [THz] = 311.295591 [cm-1]
freq ( 9) =
9.332407 [THz] = 311.295591 [cm-1]
freq ( 10) = 25.786128
[THz] = 860.132635 [cm-1]
freq ( 11) = 25.786128
[THz] = 860.132635 [cm-1]
freq ( 12) = 25.786128
[THz] = 860.132635 [cm-1]
freq ( 13) = 31.282119
[THz] = 1043.459172 [cm-1]
freq ( 14) = 31.282119
[THz] = 1043.459172 [cm-1]
freq ( 15) = 31.282119
[THz] = 1043.459172 [cm-1]
freq ( 16) = 38.547065
[THz] = 1285.791689 [cm-1]
freq ( 17) = 38.547065
[THz] = 1285.791689 [cm-1]
freq ( 18) = 38.547065
[THz] = 1285.791689 [cm-1]
freq ( 19) = 47.476599
[THz] = 1583.648886 [cm-1]
freq ( 20) = 47.476599
[THz] = 1583.648886 [cm-1]
freq ( 21) = 47.476599
[THz] = 1583.648886 [cm-1]
freq ( 22) = 48.297068
[THz] = 1611.016770 [cm-1]
freq ( 23) = 48.297068
[THz] = 1611.016770 [cm-1]
freq ( 24) = 48.297068
[THz] = 1611.016770 [cm-1]
**************************************************************************
electron-phonon interaction ...
forrtl: severe (24): end-of-file during read, unit 40, file
/home/jibiaoli/calc/cubic/pres_exp/Tc/./bulk.a2Fsave
Image
PC
Routine
Line
Source
ph.x
00000000014D6D1B
Unknown
Unknown Unknown
ph.x
000000000151119F
Unknown
Unknown Unknown
ph.x
000000000043F1CE
elphsum_
806 elphon.f90
ph.x
00000000004161B6
do_phonon_
143 do_phonon.f90
ph.x
000000000041047E
MAIN__
87 phonon.f90
ph.x
00000000004103B2
Unknown
Unknown Unknown
libc-2.27.so 00007F1F306D3B97
__libc_start_main Unknown Unknown
ph.x
000000000041029A
Unknown
Unknown Unknown
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
Phonon for bulk
&inputph
tr2_ph=1.0d-14,
alpha_mix(1)=0.3,
prefix='bulk',
fildvscf='bulk.dv',
amass(1)=1.00794,
amass(2)=32.065,
outdir='./',
fildyn='bulk.dyn',
electron_phonon='interpolated',
el_ph_sigma=0.005,
el_ph_nsigma=10,
trans=.true.,
ldisp=.true.,
nq1=8, nq2=8, nq3=8,
search_sym=.false.,
/
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users