<div dir="ltr"><div dir="ltr">On Wed, May 27, 2020 at 11:19 AM mkondrin <<a href="mailto:mkondrin@hppi.troitsk.ru">mkondrin@hppi.troitsk.ru</a>> wrote:</div><div dir="ltr"><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"> Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5<br>
[...]<br> Error in routine good_fft_order (2050):<br>
fft order too large<br></blockquote><div><br></div><div>I think this is a bug fixed in subsequent versions. Already v.6.4.1 does not yield this message <br></div><div><br></div><div>Paolo<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
stopping ...<br>
<br>
The imput file is attached below. However, if I change the coordinate <br>
of last atom to:<br>
<br>
C 0.500000000000000 0.875000000000000 0.777857142857143<br>
<br>
the job completes OK.<br>
<br>
Sincerely yours,<br>
M. V. Kondrin<br>
<br>
&control<br>
title='An (100) twin',<br>
calculation='vc-relax',<br>
prefix='twin',<br>
tstress=.true.,<br>
tprnfor=.true.,<br>
disk_io='low',<br>
pseudo_dir = '../../../QE/pseudo',<br>
outdir='./tmp'<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
A = 2.5200<br>
nat = 32<br>
ntyp = 1<br>
tot_charge=0,<br>
ecutwfc=70,<br>
occupations='smearing',<br>
smearing='methfessel-paxton',<br>
degauss=0.02<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-5<br>
/<br>
&ions<br>
/<br>
&cell<br>
cell_factor=4,<br>
press=0.0<br>
/<br>
ATOMIC_SPECIES<br>
C 12.01060 C.pbe-mt_fhi.UPF<br>
<br>
K_POINTS {automatic}<br>
2 2 1 0 0 0<br>
<br>
CELL_PARAMETERS {alat}<br>
1.000000000000000 0.000000000000000 0.000000000000000<br>
0.000000000000000 2.000000000000000 0.000000000000000<br>
0.000000000000000 0.000000000000000 5.950000000000000<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
C 0.500000000000000 0.875000000000000 0.208333333333333<br>
C 0.000000000000000 0.125000000000000 0.089285714285714<br>
C 0.500000000000000 0.025000000000000 0.029761904761905<br>
C 0.000000000000000 0.875000000000000 0.148809523809524<br>
C 0.500000000000000 0.775000000000000 0.446428571428571<br>
C 0.000000000000000 0.125000000000000 0.327380952380952<br>
C 0.500000000000000 0.125000000000000 0.267857142857143<br>
C 0.000000000000000 0.875000000000000 0.386904761904762<br>
C 0.000000000000000 0.625000000000000 0.089285714285714<br>
C 0.500000000000000 0.375000000000000 0.208333333333333<br>
C 0.000000000000000 0.375000000000000 0.148809523809524<br>
C 0.500000000000000 0.725000000000000 0.029761904761905<br>
C 0.000000000000000 0.625000000000000 0.327380952380952<br>
C 0.500000000000000 0.475000000000000 0.446428571428571<br>
C 0.000000000000000 0.375000000000000 0.386904761904762<br>
C 0.500000000000000 0.625000000000000 0.267857142857143<br>
C 0.500000000000000 0.125000000000000 0.708333333333333<br>
C 0.000000000000000 0.375000000000000 0.589285714285714<br>
C 0.500000000000000 0.275000000000000 0.529761904761905<br>
C 0.000000000000000 0.125000000000000 0.648809523809524<br>
C 0.500000000000000 0.225000000000000 0.946428571428571<br>
C 0.000000000000000 0.375000000000000 0.827380952380952<br>
C 0.500000000000000 0.375000000000000 0.767857142857143<br>
C 0.000000000000000 0.125000000000000 0.886904761904762<br>
C 0.000000000000000 0.875000000000000 0.589285714285714<br>
C 0.500000000000000 0.625000000000000 0.708333333333333<br>
C 0.000000000000000 0.625000000000000 0.648809523809524<br>
C 0.500000000000000 0.975000000000000 0.529761904761905<br>
C 0.000000000000000 0.875000000000000 0.827380952380952<br>
C 0.500000000000000 0.525000000000000 0.946428571428571<br>
C 0.000000000000000 0.625000000000000 0.886904761904762<br>
C 0.500000000000000 0.875000000000000 0.767857142857143<br>
_______________________________________________<br>
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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 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>