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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal>Hello QE-community,<o:p></o:p></p></div></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal style='margin-bottom:12.0pt'>I recently encountered an interesting error during my calculations using pw.x and preceding calculations.<o:p></o:p></p><p class=MsoNormal>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:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Writing config to output data dir ./A/B.save/<o:p></o:p></p><p class=MsoNormal>Message from routine punch:<o:p></o:p></p><p class=MsoNormal>wavefunctions written to file<o:p></o:p></p><p class=MsoNormal>[…]<o:p></o:p></p><p class=MsoNormal>JOB DONE.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>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<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The out file ends as follows:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The total energy is F=E-TS. E is the sum of the following terms:<o:p></o:p></p><p class=MsoNormal> one-electron contribution = -110430.44253038 Ry<o:p></o:p></p><p class=MsoNormal> hartree contribution = 55979.49879534 Ry<o:p></o:p></p><p class=MsoNormal> xc contribution = -3805.38341887 Ry<o:p></o:p></p><p class=MsoNormal> ewald contribution = 46263.47293848 Ry<o:p></o:p></p><p class=MsoNormal> Hubbard energy = 22.22980407 Ry<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> convergence has been achieved in 24 iterations<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> Writing all to output data dir ./A/B.save/<o:p></o:p></p><p class=MsoNormal>=== JOB_STATISTICS ===<o:p></o:p></p><p class=MsoNormal>=== current date : Sat Apr 2 05:53:55 CEST 2022<o:p></o:p></p><p class=MsoNormal>= Job-ID : 1109414<o:p></o:p></p><p class=MsoNormal>[TIMEOUT…]<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>E.g. projwfc creates the following error message:<o:p></o:p></p><p class=MsoNormal>forrtl: severe (24): end-of-file during read, unit 4, file /lxfs/iww6/iww6001h/X/./A/B.save/wfc1.dat<o:p></o:p></p><p class=MsoNormal>Image PC Routine Line Source <o:p></o:p></p><p class=MsoNormal>projwfc.x 0000000000C36A3B Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>projwfc.x 0000000000C64A6E Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>projwfc.x 00000000007E5236 io_base_mp_read_w 357 io_base.f90<o:p></o:p></p><p class=MsoNormal>projwfc.x 000000000048ACC3 pw_restart_new_mp 1313 pw_restart_new.f90<o:p></o:p></p><p class=MsoNormal>projwfc.x 000000000040F621 projwave_ 1255 projwfc.f90<o:p></o:p></p><p class=MsoNormal>projwfc.x 000000000040A6F6 MAIN__ 221 projwfc.f90<o:p></o:p></p><p class=MsoNormal>projwfc.x 0000000000409FE2 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal>libc-2.17.so 00002B69345FD555 __libc_start_main Unknown Unknown<o:p></o:p></p><p class=MsoNormal>projwfc.x 0000000000409EE9 Unknown Unknown Unknown<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have attached a modified input file and would be grateful to hear any suggestions and your feedback to solve the problem.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Many thanks and all the best<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Max<o:p></o:p></p></div></body></html>