Hello QE-community,
I recently encountered an interesting error during my calculations using
pw.x and preceding calculations.
Usually, when I am computing electronic properties with a relaxed structure
starting with the scf calculation, the output fine terminates with the
well-known statements:
Writing config to output data dir ./A/B.save/
Message from routine punch:
wavefunctions written to file
[.]
JOB DONE.
However, with modified structures I encountered a problem resulting in a
converged scf calculation - but the results cannot be fully written to the
disk ultimately resulting in an error with preceding calculations using
band.x & projwfc.x
The out file ends as follows:
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -110430.44253038 Ry
hartree contribution = 55979.49879534 Ry
xc contribution = -3805.38341887 Ry
ewald contribution = 46263.47293848 Ry
Hubbard energy = 22.22980407 Ry
convergence has been achieved in 24 iterations
Writing all to output data dir ./A/B.save/
=== JOB_STATISTICS ===
=== current date : Sat Apr 2 05:53:55 CEST 2022
= Job-ID : 1109414
[TIMEOUT.]
E.g. projwfc creates the following error message:
forrtl: severe (24): end-of-file during read, unit 4, file
/lxfs/iww6/iww6001h/X/./A/B.save/wfc1.dat
Image PC Routine Line Source
projwfc.x 0000000000C36A3B Unknown Unknown Unknown
projwfc.x 0000000000C64A6E Unknown Unknown Unknown
projwfc.x 00000000007E5236 io_base_mp_read_w 357
io_base.f90
projwfc.x 000000000048ACC3 pw_restart_new_mp 1313
pw_restart_new.f90
projwfc.x 000000000040F621 projwave_ 1255
projwfc.f90
projwfc.x 000000000040A6F6 MAIN__ 221
projwfc.f90
projwfc.x 0000000000409FE2 Unknown Unknown Unknown
libc-2.17.so 00002B69345FD555 __libc_start_main Unknown Unknown
projwfc.x 0000000000409EE9 Unknown Unknown Unknown
I have attached a modified input file and would be grateful to hear any
suggestions and your feedback to solve the problem.
Many thanks and all the best
Max
SCF_Input.in
Description: Binary data
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