p2y error

[plasmon]

Dear Developers,

Recently we are using YAMBO in QE6.7 package, but it fails when using p2y. I have listed the error message as below. Could you please tell me how to fix this problem?

Thank you very much!



-----------------------------------error message----------------------------
__ __ ____ ___ ___ ____ ___
| | |/ | | | \ / \
| | | o | _ _ | o ) |
| ~ | | \_/ | | O |
|___, | _ | | | O | |
| | | | | | | |
|____/|__|__|___|___|_____|\___/


<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_symmetry (2):
fmt problem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=2
:
system msg for write_line failure : Bad file descriptor

[Daniele Varsano]

Dear Hao Zhang,
thanks for reporting,
can you please your scf/nscf input file with the used pseudopotential? It seems something has changed in the qe format and we need to reproduce your problem.

Best,
Daniele

[andrea.ferretti]

Dear Houng,

thanks for reporting. The output format of qe-6.7 has slightly changed (one variable is now considered optional and not always written).
Here is the patch to be applied to the file

Code: Select all

yambo/interfaces/p2y/qexsd_p2y.F

Code: Select all

$> git diff qexsd_p2y.F
diff --git a/interfaces/p2y/qexsd_p2y.F b/interfaces/p2y/qexsd_p2y.F
index 3b0a2cd..720ffd7 100644
--- a/interfaces/p2y/qexsd_p2y.F
+++ b/interfaces/p2y/qexsd_p2y.F
@@ -929,10 +929,13 @@ CONTAINS
       !
       CALL iotk_scan_begin( iunit, "magnetization", IERR=ierr)
       IF (ierr/=0) RETURN
+      !
       CALL qexsd_scan_logical( iunit, "noncolin", noncolin, IERR=ierr)
       IF (ierr/=0) RETURN
-      CALL qexsd_scan_logical( iunit, "do_magnetization", domag, IERR=ierr)
+      CALL qexsd_scan_logical( iunit, "do_magnetization", domag, LFOUND=lfound, IERR=ierr)
       IF (ierr/=0) RETURN
+      IF (.not.lfound) domag=.false.
+      !
       CALL iotk_scan_end( iunit, "magnetization", IERR=ierr)
       IF (ierr/=0) RETURN
       !

Andrea