[Pw_forum] davcio problem again
loc duong ding
mambom1902 at yahoo.com
Mon Apr 13 15:08:28 CEST 2015
I know this question is on the list of FAQ of QE but it seems strange in my case. I have an error while doing phonon calculation. The error is:
Representation 10 2 modes -E L_3 To be done
Representation 11 2 modes -E L_3 To be done
Representation 12 2 modes -E L_3 To be done
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 2.186E-03 0.000E+00
PHONON : 47.79s CPU 55.67s WALL
Representation # 1 mode # 1
Pert. # 1: Fermi energy shift (Ry) = -1.3453E+00 -2.1176E-22
iter # 1 total cpu time : 118.4 secs av.it.: 11.8
thresh= 1.000E-02 alpha_mix = 0.100 |ddv_scf|^2 = 8.305E-04
Error in routine davcio (22):
error while writing from file "/pfs/work3/workspace/scratch/se3624-TiSe2-doping-0/dispersion-bilayer2/0.001/charge0/./_ph0/TiSe2-bi.0.001.0.dwf17 This error is suddenly appear while ph.x is running. I have checked the disk space as well as permission of writing. All of these is not the problem because I can do pw.x for relax and scf calculation in the same folder. The error is only happened in phonon calculation.
Do you know where is the code (subroutine) that contains this read- or write-statement for phonon calculation? I would like to send this subroutine to the cluster admin but I can not find it.
Could you give me any hint to overcome this issue?
With many thanks,Loc Duong
Dinh Loc Duong , Ph.D
Postdoctoral Researcher, Department of Nanoscience
Max Planck Institute for Solid State Research
Heisenbergstrasse 1, D-70569 Stuttgart, Germany
Email: mambom1902 at yahoo.com, l.duong at fkf.mpg.de
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users