[QE-users] Writing .wfc error using pw.x

[max at diez-net.de]

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

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