[Pw_forum] Possible bug in PHonon 5.4.0
iurii.timrov at epfl.ch
Thu May 5 16:22:25 CEST 2016
Dear Prasenjit Gnosh,
The subroutine dv_of_drho.f90 was moved from espresso/PHonon/PH to espresso/LR_Modules, because there have been some restructuring in the Quantum ESPRESSO 5.4.0. You may try to comment out the lines 65 and 66 in dv_of_drho.f90 and see if this solves the problem (I think it should). Did you do any modifications in the code or use the original version 5.4.0? The check lines 65 and 66 were introduced in order to avoid the wrong usage of this subroutine in other parts of Quantum ESPRESSO when trying to use the non-linear core correction in some specific cases.
Could you report please the input files of your calculations (PWscf and PHonon), version of the compiler and libraries, and the information about the machine on which you run the code. This will be very helpful for us to examine closer such a wrong behaviour of the code. Thank you for reporting!
Dr. Iurii Timrov
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Prasenjit Ghosh <prasenjit.jnc at gmail.com>
Sent: Thursday, May 5, 2016 2:47 PM
To: PWSCF Forum
Subject: [Pw_forum] Possible bug in PHonon 5.4.0
I was trying to do phonon calculations with version 5.4.0
The calculation crashed with the following message:
from dv_of_drho : error # 1
drhoc is not present in the input of the routine
When I tried to look for the dv_of_rho subroutine, I do not find the file in the distribution. However, in version 5.3.0, there is a file "dv_of_drho.f90" in the PH directory.
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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