Hi all, I'm trying out an example nmr calculation on a quartz system using gipaw (source<http://www.gipaw.net/work_zurich09.html> of examples, input files<http://www.tcm.phy.cam.ac.uk/~jry20/gipaw/gipaw_day2.tgz>). The SCF runs fine, but running the gipaw.x nmr calculation I get the following error:
forrtl: severe (24): end-of-file during read, unit 99, file /nec/vol1/site_scratch/leuven/428/vsc42804/QE/example_nmr/./quartz_scf.save/wfc1.dat Image PC Routine Line Source gipaw.x 0000000000C5AA49 Unknown Unknown Unknown gipaw.x 0000000000C868C4 Unknown Unknown Unknown gipaw.x 0000000000864F9A io_base_mp_read_w 344 io_base.f90 gipaw.x 00000000006F25F5 pw_restart_new_mp 1929 pw_restart_new.f90 gipaw.x 00000000004F2614 read_file_ 76 read_file_new.f90 gipaw.x 00000000004066B5 MAIN__ 100 gipaw_main.f90 gipaw.x 00000000004064AE Unknown Unknown Unknown libc.so.6 00002B06DF2F9495 Unknown Unknown Unknown gipaw.x 00000000004063A9 Unknown Unknown Unknown Full in and output files are attached. I'm running qe-gipaw using intel compiled QE version 6.2. I can't find out what gipaw.x is trying to read that is missing from wfc1.dat. It is a binary file generated by the SCF, located in the quartz_scf.save folder. Any help towards solving this problem is greatly appreciated! Best regards, Siebe
nmr.in
Description: nmr.in
nmr_output.out
Description: nmr_output.out
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