[QE-users] help in understand why ph.x crashes with electron_phonon = 'interpolated'
patrizio.graziosi at cnr.it
patrizio.graziosi at cnr.it
Mon May 16 15:03:44 CEST 2022
Hi Paolo,
thank you so much! I wasn't aware of that, sorry. I have followed that
scheme and everything run smoothly, but now I'd need some support to
understand the output files, is there a sort of tutorial for
beginners/non-developers, or "bovine users"?
For example in the ph.out in the e-ph coupling section I see something like
lambda( 1)= 0.0549 gamma= 24.38 GHz
lambda( 2)= 0.0539 gamma= 32.01 GHz
lambda( 3)= 0.0471 gamma= 52.47 GHz
what is that lambda, the lambda_q_nu of eq. 7 here
https://arxiv.org/abs/cond-mat/0504077 ? and is it dimensionless or
has some units? I expect gamma and omega are both in units of 1/s,
thus if N(EF) has units of energy and volume, it should not be
dimensionless but I can be wrong, obviously...
and in my lambda file I see
Broadening 0.0020 lambda 0.3002 dos(Ef) 12.8744 omega_ln [K]
368.3226
Broadening 0.0040 lambda 0.2909 dos(Ef) 12.8493 omega_ln [K]
367.0590
Broadening 0.0060 lambda 0.2883 dos(Ef) 12.9313 omega_ln [K]
366.9214
Broadening 0.0080 lambda 0.2865 dos(Ef) 12.9730 omega_ln [K]
366.7417
Broadening 0.0100 lambda 0.2860 dos(Ef) 13.0371 omega_ln [K]
366.4294
Broadening 0.0120 lambda 0.2870 dos(Ef) 13.1566 omega_ln [K]
366.0115
Broadening 0.0140 lambda 0.2888 dos(Ef) 13.3094 omega_ln [K]
365.5325
Broadening 0.0160 lambda 0.2907 dos(Ef) 13.4645 omega_ln [K]
365.0470
Broadening 0.0180 lambda 0.2923 dos(Ef) 13.6008 omega_ln [K]
364.5968
Broadening 0.0200 lambda 0.2936 dos(Ef) 13.7081 omega_ln [K]
364.2034
where lambda is always nearly the same, whereas in this tutorial
http://indico.ictp.it/event/8301/session/96/contribution/534/material/0/0.pdf
I see a large variation with the broadening
Broadening 0.0050 lambda 4.6503 dos(Ef) 7.4402 omega_ln[K] 58.9663
Broadening 0.0100 lambda 2.9129 dos(Ef) 5.1936 omega_ln[K] 54.7458
Broadening 0.0150 lambda 2.3700 dos(Ef) 4.2509 omega_ln[K] 49.0727
Broadening 0.0200 lambda 2.0155 dos(Ef) 3.7926 omega_ln[K] 46.7651
Broadening 0.0250 lambda 1.7924 dos(Ef) 3.5674 omega_ln[K] 46.0507 ...
is it because I'm working with FCC cobalt, which is not
superconducting, or because I've done something silly, or...?
As I don't want to waste your time, I'd be glad if you could indicate
to me a tutorial to understand all the output files, if exists.
Thanks,
Patrizio
Paolo Giannozzi <paolo.giannozzi at uniud.it> ha scritto:
> Have you looked at PHonon/examples/example03 and followed the
> procedure described there?
>
> Paolo
>
> On 09/05/2022 07:46, patrizio.graziosi at cnr.it wrote:
>> Hello everybody,
>>
>> I'm experiencing a crash in ph.x but I cannot figure out the
>> reason, so I ask you some suggestion if possible, please.
>>
>> I'm working on FCC Co with q-e/7.0 on CINECA cluster, if I use the
>> following input file without the line electron_phonon =
>> 'interpolated', it runs smoothly, but with the electron_phonon spec
>> it crashes.
>>
>> &inputph
>> verbosity='debug'
>> tr2_ph=1.0d-17
>> prefix='Co'
>> ldisp=.true.
>> epsil=.false.
>> lqdir=.true.
>> outdir='./tmp'
>> fildyn='Co.dyn'
>> fildvscf = 'dvscf'
>> electron_phonon = 'interpolated'
>> nq1=10, nq2=10, nq3=10,
>> !nk1=20, nk2=20, nk3=20
>> /
>>
>>
>>
>> In the output file (attached) it looks the code runs until the
>> following point, which looks the first e-ph calc.
>>
>> Number of q in the star = 1
>> List of q in the star:
>> 1 0.000000000 0.000000000 0.000000000
>>
>> Diagonalizing the dynamical matrix
>>
>> q = ( 0.000000000 0.000000000 0.000000000 )
>>
>> **************************************************************************
>> freq ( 1) = 0.782369 [THz] = 26.097029 [cm-1]
>> freq ( 2) = 0.782369 [THz] = 26.097029 [cm-1]
>> freq ( 3) = 0.782369 [THz] = 26.097029 [cm-1]
>> **************************************************************************
>>
>> Mode symmetry, O_h (m-3m) point group:
>>
>> freq ( 1- 3) = 26.1 [cm-1] --> T_1u G_15 G_4- I
>> electron-phonon interaction ...
>>
>>
>>
>>
>> and in the output file of the run, I see a bunch of lines like the following
>>
>> forrtl: severe (24): end-of-file during read, unit 40, file
>> /g100_scratch/userexternal/pgrazios/MatrixElements/Co_interp_fcc/./tmp/Co.a2Fsave Image PC Routine Line
>> Source
>> ph.x 0000000000FECD08 Unknown Unknown Unknown
>> ph.x 0000000001027ECA Unknown Unknown Unknown
>> ph.x 00000000004339EC elphsum_ 842
>> elphon.f90
>> ph.x 000000000040D3A6 do_phonon_ 143
>> do_phonon.f90
>> ph.x 000000000040754B MAIN__ 78
>> phonon.f90
>> ph.x 00000000004074A2 Unknown Unknown Unknown
>> libc-2.28.so 0000147385E7E493 __libc_start_main Unknown Unknown
>> ph.x 00000000004073AE Unknown Unknown Unknown
>> srun: error: r501n013: task 0: Exited with exit code 24
>> srun: launch/slurm: _step_signal: Terminating StepId=3470527.0
>> slurmstepd: error: *** STEP 3470527.0 ON r501n013 CANCELLED AT
>> 2022-05-07T07:34:27 ***
>> forrtl: error (78): process killed (SIGTERM)
>> Image PC Routine Line Source
>> ph.x 0000000000FFBB1B Unknown Unknown Unknown
>> libpthread-2.28.s 000014B7002C3B20 Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700B10D6B Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700B04F87 Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700A806C3 Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700A57C51 Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700A3BACA Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700B1EDE5 Unknown Unknown Unknown
>> libmpi.so.12.0.0 000014B700A1AD6D MPI_Barrier Unknown Unknown
>> libmpifort.so.12. 000014B701DBC7BC pmpi_barrier Unknown Unknown
>> ph.x 0000000000DF3B97 bcast_integer_ 60
>> mp_base.f90
>> ph.x 0000000000DD22E8 mp_mp_mp_bcast_i1 443 mp.f90
>> ph.x 000000000042AD26 elphsum_ 845
>> elphon.f90
>> ph.x 000000000040D3A6 do_phonon_ 143
>> do_phonon.f90
>> ph.x 000000000040754B MAIN__ 78
>> phonon.f90
>> ph.x 00000000004074A2 Unknown Unknown Unknown
>> libc-2.28.so 000014B6FF76D493 __libc_start_main Unknown Unknown
>> ph.x 00000000004073AE Unknown Unknown Unknown
>> forrtl: error (78): process killed (SIGTERM)
>>
>>
>>
>> The previous scf calc. has been done with PBE pseudopotential
>> without spin orbit.
>>
>> Can you give me some hints on how to fix the problem, please?
>>
>> Thanks
>> Patrizio
>>
>>
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
--
Patrizio Graziosi, PhD
Research Scientist
CNR - ISMN
Institute for the Study of Nanostructured Materials
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