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<p>Dear Max,</p>
<p><br>
</p>
<p>Thank you for reporting the bug! It is easy to fix it, in PW/src/force_hub.f90, on line 438 replace</p>
<p><span>IF (okvan) DEALLOCATE (dproj_us)</span></p>
<p>by</p>
<p><span>IF (ALLOCATED(<span>dproj_us</span>))</span> <span>DEALLOCATE (dproj_us)</span></p>
<p><span><br>
</span></p>
<p><span>Another solution is to move</span></p>
<p><span></span><span>IF (okvan) DEALLOCATE (dproj_us)</span></p>
<p>before line 436</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt">> starting_magnetization(1) = 5.</span></font><br>
</p>
<p><br>
</p>
<p>BTW, starting_magnetization should be in the range from -1 to +1.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Max Amsler <amsler.max@gmail.com><br>
<b>Sent:</b> Friday, August 14, 2020 9:04:27 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers<br>
<b>Subject:</b> [QE-developers] Bug for U_projection_type = 'ortho-atomic'</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear all,<br>
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>
<br>
forrtl: severe (153): allocatable array or pointer is not allocated<br>
Image PC Routine Line Source
<br>
pw.x 0000000000EA50B4 Unknown Unknown Unknown<br>
pw.x 0000000000757C94 dndtau_k_ 438 force_hub.f90<br>
pw.x 000000000074B521 force_hub_ 160 force_hub.f90<br>
pw.x 00000000004C92ED forces_ 116 forces.f90<br>
pw.x 00000000005CCE5C run_pwscf_ 172 run_pwscf.f90<br>
pw.x 000000000041005D MAIN__ 106 pwscf.f90<br>
pw.x 000000000040FE92 Unknown Unknown Unknown<br>
libc-2.26.so 00002AAAB2F60F8A __libc_start_main Unknown Unknown<br>
pw.x 000000000040FDAA Unknown Unknown Unknown<br>
<br>
pw.x was compiled on daint at CSCS, with the intel compiler version 19.0.1.144.<br>
<br>
Running on 144 cores with -nk 4.<br>
<br>
The input file is as follows:<br>
<br>
<br>
&control<br>
calculation='vc-relax'<br>
restart_mode='from_scratch',<br>
pseudo_dir = './',<br>
outdir='./',<br>
prefix='CrO2',<br>
nstep=100,<br>
disk_io='low',<br>
max_seconds=79200<br>
forc_conv_thr = 1.d-5<br>
etot_conv_thr = 1.d-5<br>
/<br>
&system<br>
U_projection_type = 'ortho-atomic'<br>
nspin = 2<br>
starting_magnetization(1) = 5.<br>
starting_magnetization(2) = 0.<br>
ibrav= 0, <br>
nat= 6, <br>
ntyp = 2<br>
nosym=.false.<br>
ecutwfc = 100.0 ,<br>
ecutrho = 1200.0 ,<br>
occupations = 'smearing' ,<br>
smearing = 'gaussian' ,<br>
degauss = 0.01 ,<br>
lda_plus_u=.true.<br>
lda_plus_u_kind = 0,<br>
Hubbard_U(1) = 6.5022<br>
/<br>
&electrons<br>
conv_thr = 1.0d-12,<br>
mixing_beta = 0.4,<br>
/<br>
&ions<br>
/<br>
&cell<br>
press_conv_thr = 0.1<br>
/<br>
ATOMIC_SPECIES<br>
Cr0 51.9961 Cr.pbe-spn-rrkjus_psl.1.0.0.UPF<br>
O 15.99 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
K_POINTS automatic<br>
8 8 12 0 0 0<br>
CELL_PARAMETERS (angstrom)<br>
4.515875669 0.000000000 0.000000000<br>
0.000000000 4.515868266 0.000000000<br>
0.000000000 0.000000000 3.010520517<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Cr0 0.0000000000 0.0000000000 0.0000000000<br>
Cr0 0.5000000000 0.5000000000 0.5000000000<br>
O 0.3038809317 0.3038796501 0.0000000000<br>
O 0.8038809317 0.1961203369 0.5000000000<br>
O 0.6961190683 0.6961203499 0.0000000000<br>
O 0.1961190683 0.8038796501 0.5000000000<br>
<br>
<br>
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