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.gianno...@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.grazi...@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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country and on the free and peaceful scientific, cultural,
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_______________________________________________
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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
