<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Thanks Iurii,<div class="">I recompiled with your recommended changes, but it the run no just hangs after reaching self consistency without reporting any error messages. Any idea what the reason could be?</div><div class=""><br class=""></div><div class="">Best</div><div class="">Max<br class=""><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 14 Aug 2020, at 11:00, Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" class="">iurii.timrov@epfl.ch</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><div id="x_divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Max,</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Thank you for reporting the bug! It is easy to fix it, in PW/src/force_hub.f90, on line 438 replace</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="">IF (okvan) DEALLOCATE (dproj_us)</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">by</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="">IF (ALLOCATED(<span class="">dproj_us</span>))</span><span class="Apple-converted-space"> </span><span class="">DEALLOCATE (dproj_us)</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class=""><br class=""></span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="">Another solution is to move</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class=""></span><span class="">IF (okvan) DEALLOCATE (dproj_us)</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">before line 436</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><font size="2" class=""><span style="font-size: 10pt;" class="">> starting_magnetization(1) = 5.</span></font><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">BTW, starting_magnetization should be in the range from -1 to +1.</div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Greetings,</div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Iurii<br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div id="x_Signature" class=""><div id="x_divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class="">--<br class="">Dr. Iurii Timrov<br class="">Postdoctoral Researcher<br class=""><font color="808080" class=""><font face="'Times New Roman', Times, serif" class=""></font></font></font></div><font color="808080" class=""></font><div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class="">STI - IMX<span class="Apple-converted-space"> </span><font color="808080" class=""><font face="'Times New Roman', Times, serif" class="">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><span class="Apple-converted-space"> </span>and NCCR - MARVEL<br class=""></font></div><div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class="">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080" class=""><font face="'Times New Roman', Times, serif" class="">)</font></font></font><br class=""></font></div><font color="808080" class=""></font><div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><font size="3" face="'Times New Roman', Times, serif" color="808080" class="">CH-1015 Lausanne, Switzerland<br class="">+41 21 69 34 881</font></div><div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class=""><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP" class="">http://people.epfl.ch/265334</a><br class=""></div></div></div></div></div><hr tabindex="-1" style="display: inline-block; width: 799.671875px;" class=""><div id="x_divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>developers <<a href="mailto:developers-bounces@lists.quantum-espresso.org" class="">developers-bounces@lists.quantum-espresso.org</a>> on behalf of Max Amsler <<a href="mailto:amsler.max@gmail.com" class="">amsler.max@gmail.com</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>Friday, August 14, 2020 9:04:27 AM<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span>General discussion list for Quantum ESPRESSO developers<br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>[QE-developers] Bug for U_projection_type = 'ortho-atomic'</font><div class=""> </div></div></div><font size="2" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><span style="font-size: 10pt;" class=""><div class="PlainText">Dear all,<br class="">I have been trying to run a vc-relaxation with version 6.6 of QE, using the newly implemented U_projection_type = 'ortho-atomic’. After the SCF has converged and the forces on the atoms are about to be computed, pw.x crashes with an error complaining that an array is not being allocated:<br class=""><br class="">forrtl: severe (153): allocatable array or pointer is not allocated<br class="">Image PC Routine Line Source <span class="Apple-converted-space"> </span><br class="">pw.x 0000000000EA50B4 Unknown Unknown Unknown<br class="">pw.x 0000000000757C94 dndtau_k_ 438 force_hub.f90<br class="">pw.x 000000000074B521 force_hub_ 160 force_hub.f90<br class="">pw.x 00000000004C92ED forces_ 116 forces.f90<br class="">pw.x 00000000005CCE5C run_pwscf_ 172 run_pwscf.f90<br class="">pw.x 000000000041005D MAIN__ 106 pwscf.f90<br class="">pw.x 000000000040FE92 Unknown Unknown Unknown<br class="">libc-2.26.so 00002AAAB2F60F8A __libc_start_main Unknown Unknown<br class="">pw.x 000000000040FDAA Unknown Unknown Unknown<br class=""><br class="">pw.x was compiled on daint at CSCS, with the intel compiler version 19.0.1.144.<br class=""><br class="">Running on 144 cores with -nk 4.<br class=""><br class="">The input file is as follows:<br class=""><br class="">————————————————————————<span class="Apple-converted-space"> </span><br class=""> &control<br class=""> calculation='vc-relax'<br class=""> restart_mode='from_scratch',<br class=""> pseudo_dir = './',<br class=""> outdir='./',<br class=""> prefix='CrO2',<br class=""> nstep=100,<br class=""> disk_io='low',<br class=""> max_seconds=79200<br class=""> forc_conv_thr = 1.d-5<br class=""> etot_conv_thr = 1.d-5<br class=""> /<br class=""> &system<br class="">U_projection_type = 'ortho-atomic'<br class=""> nspin = 2<br class=""> starting_magnetization(1) = 5.<br class=""> starting_magnetization(2) = 0.<br class=""> ibrav= 0,<span class="Apple-converted-space"> </span><br class=""> nat= 6,<span class="Apple-converted-space"> </span><br class=""> ntyp = 2<br class=""> nosym=.false.<br class=""> ecutwfc = 100.0 ,<br class=""> ecutrho = 1200.0 ,<br class=""> occupations = 'smearing' ,<br class=""> smearing = 'gaussian' ,<br class=""> degauss = 0.01 ,<br class=""> lda_plus_u=.true.<br class=""> lda_plus_u_kind = 0,<br class=""> Hubbard_U(1) = 6.5022<br class=""> /<br class=""> &electrons<br class=""> conv_thr = 1.0d-12,<br class=""> mixing_beta = 0.4,<br class=""> /<br class=""> &ions<br class=""> /<br class=""> &cell<br class=""> press_conv_thr = 0.1<br class=""> /<br class="">ATOMIC_SPECIES<br class="">Cr0 51.9961 Cr.pbe-spn-rrkjus_psl.1.0.0.UPF<br class="">O 15.99 O.pbe-n-rrkjus_psl.1.0.0.UPF<br class="">K_POINTS automatic<br class=""> 8 8 12 0 0 0<br class="">CELL_PARAMETERS (angstrom)<br class=""> 4.515875669 0.000000000 0.000000000<br class=""> 0.000000000 4.515868266 0.000000000<br class=""> 0.000000000 0.000000000 3.010520517<br class=""><br class="">ATOMIC_POSITIONS (crystal)<br class="">Cr0 0.0000000000 0.0000000000 0.0000000000<br class="">Cr0 0.5000000000 0.5000000000 0.5000000000<br class="">O 0.3038809317 0.3038796501 0.0000000000<br class="">O 0.8038809317 0.1961203369 0.5000000000<br class="">O 0.6961190683 0.6961203499 0.0000000000<br class="">O 0.1961190683 0.8038796501 0.5000000000<br class="">————————————————————————<span class="Apple-converted-space"> </span><br class=""><br class="">_______________________________________________<br class="">developers mailing list<br class=""><a href="mailto:developers@lists.quantum-espresso.org" class="">developers@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" class="">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><br class=""></div></span></font><span style="caret-color: rgb(0, 0, 0); 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