<div dir="ltr"><div dir="ltr">On Tue, May 11, 2021 at 7:42 AM 石川 裕騎 / Ishikawa，Yuki <<a href="mailto:yuki_ishikawa@todakogyo.co.jp">yuki_ishikawa@todakogyo.co.jp</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="overflow-wrap: break-word;" lang="JA">
<div><span style="font-size:11pt" lang="EN-US"> </span>
<p class="MsoNormal"><span style="font-size:11pt" lang="EN-US">I have been trying to run a scf calculation with PWSCF v.6.6,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt" lang="EN-US">using the use_wannier = .true. and U_projection_type =
</span><span style="font-size:11pt">‘<span lang="EN-US">ortho-atomic</span>’<span lang="EN-US"></span></span></p>
<p class="MsoNormal"><span style="font-size:11pt" lang="EN-US">in order to get satwfc files for pw4gww.x.</span></p></div></div></blockquote><div><br></div><div>I don't think that the two options
"use_wannier" and
"U_projection_type" can be activated at the same time. One computes atomic S\psi, the other one uses the same as work space and deallocates them</div><div><br></div><div>Paolo<br></div><div><br>
</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;" lang="JA"><div><p class="MsoNormal"><span style="font-size:11pt" lang="EN-US"><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x crashes with an error complaining that an array is not being allocated:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">___________________________________________________________________________________<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">forrtl: severe (151): allocatable array is already allocated<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Image PC Routine Line Source
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 000000000366B39B Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 0000000000B6CC7E orthouwfc_.a 78 orthoatwfc.f90<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 000000000143D50D wfcinit_.a 52 wfcinit.f90<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 00000000008F7375 init_run_.a 119 init_run.f90<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 0000000000F5FFC1 run_pwscf_ 128 run_pwscf.f90<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 000000000041629B MAIN__ 106 pwscf.f90<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 00000000004160E2 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a> 00002AE187D863D5 __libc_start_main Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">pw.x 0000000000415FE9 Unknown Unknown Unknown<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">___________________________________________________________________________________<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">The input file is as follows:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">______________________________________________________<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&control<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> prefix = './',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> outdir = './',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> verbosity = 'high',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> calculation = 'scf',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> restart_mode = 'from_scratch',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> wf_collect = .True.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> pseudo_dir = '/home/local/pseudo_dojo/nc-sr-04'<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> use_wannier = .true.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&system<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> ibrav = 5,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(1) = 10.32799684<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(4) = 0.55996291<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> nat = 10,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> nspin = 2,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> tot_magnetization = 0.0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> starting_magnetization(1) = 0.6,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> starting_magnetization(2) = -0.6,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> starting_magnetization(3) = 0.0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> lda_plus_u = .true.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> Hubbard_U(1) = 5.3,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> Hubbard_U(2) = 5.3,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> Hubbard_U(3) = 0.0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> U_projection_type = 'ortho-atomic',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> ntyp = 3,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> input_dft = 'pbe',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutwfc = 25.0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutrho = 255.0,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> nosym = .true.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> noinv = .true.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> tot_charge = 0.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&electrons<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> conv_thr = 1d-6,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_beta = 0.7,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_ndim = 8,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_mode = 'plain',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> electron_maxstep = 100,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> diagonalization = 'david',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> diago_david_ndim = 10,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> startingwfc = 'random',<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">&wannier_ac<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> plot_wannier = .false.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> use_energy_int = .false.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> print_wannier_coeff = .true.,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> nwan = 50<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">/<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> FE1 55.8452 Fe.upf<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> FE2 55.8452 Fe.upf<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"> O 15.9994 O.upf<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS (crystal)<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">FE1 0.144585600 0.144585693 0.144584311<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.749973638 0.053142820 0.446718330<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">FE2 0.855580129 0.855582133 0.855581453<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.249973175 0.946718596 0.553142099<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.446718682 0.749973096 0.053142783<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.553141069 0.249973464 0.946719545<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.053143257 0.446718378 0.749972513<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.946718496 0.553142032 0.249973540<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">FE2 0.355581790 0.355580001 0.355580136<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">FE1 0.644584162 0.644583784 0.644585288<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">K_POINTS automatic<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">4 4 4 1 1 1<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">______________________________________________________<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Best Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">--<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Yuki Ishikawa<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Business Development Division<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">TODA KOGYO CORP.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11pt" lang="EN-US"><u></u> <u></u></span></p>
</div>
</div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>