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Dear Konda,
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<div class="">Try either </div>
<div class="">diago_david_ndim = 4</div>
<div class="">or </div>
<div class="">diagonalization = ‘cg’</div>
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<div class="">HTH,</div>
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<div>==================================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences, University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">==================================================</div>
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<blockquote type="cite" class="">
<div class="">On 25 Aug 2021, at 5:25 PM, Kondaiah Samudrala <<a href="mailto:konda.physics@gmail.com" class="">konda.physics@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Dear all,
<div class="">I am a regular user of Quantum espresso and Recently, I am facing problems with NSCF and relaxation calculations for standard structures. Below I am showing you the error and my input</div>
<div class=""> (Especially, this situation isobserving with version 6.7 and 6.8 onwards)</div>
<div class=""> WARNING: integrated charge= 304.00358018, expected= 304.00000000<br class="">
<br class="">
total energy = -612.80361003 Ry<br class="">
estimated scf accuracy < 0.02578315 Ry<br class="">
<br class="">
iteration # 6 ecut= 90.00 Ry beta= 0.30<br class="">
Davidson diagonalization with overlap<br class="">
<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine cdiaghg (205):<br class="">
problems computing cholesky<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
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calculation = 'relax'<br class="">
restart_mode='from_scratch',<br class="">
prefix='silicon',<br class="">
etot_conv_thr = 5.0D-7<br class="">
forc_conv_thr = 5.0D-3 <br class="">
tstress = .true.<br class="">
tprnfor = .true.<br class="">
pseudo_dir = '/home/konda/Work/PWSCF/Psuedo/lda',<br class="">
outdir='./tmp'<br class="">
/<br class="">
&system<br class="">
ibrav= 0, <br class="">
nat= 76, ntyp= 1,<br class="">
ecutwfc =90<br class="">
occupations='smearing'<br class="">
smearing='gaussian'<br class="">
degauss=0.000734986<br class="">
/<br class="">
&electrons<br class="">
conv_thr = 1.0d-10<br class="">
mixing_beta = 0.3<br class="">
/<br class="">
&ions<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Si 28.0855 14_Si.upf<br class="">
CELL_PARAMETERS (Angstrom)<br class="">
16.708967320 0.000000000 0.000000000<br class="">
8.354483660 14.470390170 0.000000000<br class="">
0.000000000 0.000000000 20.000000000<br class="">
ATOMIC_POSITIONS (Angstrom)<br class="">
Si 0.000000 0.000000 8.450871<br class="">
Si 10.553032 14.216524 8.892564<br class="">
Si 3.517677 1.523199 8.450871<br class="">
Si 5.716226 1.269332 8.892564<br class="">
Si 7.035355 3.046398 8.450871<br class="">
Si 9.233903 2.792531 8.892564<br class="">
Si 10.553032 4.569597 8.450871<br class="">
Si 12.751580 4.315730 8.892564<br class="">
Si 14.070709 6.092796 8.450871<br class="">
Si 16.269258 5.838929 8.892564<br class="">
Si 17.588387 7.615995 8.450871<br class="">
Si 19.786935 7.362128 8.892564<br class="">
Si 21.106064 9.139194 8.450871<br class="">
Si 6.595645 8.885327 8.892564<br class="">
Si 7.914774 10.662393 8.450871<br class="">
Si 10.113322 10.408526 8.892564<br class="">
Si 11.432451 12.185592 8.450871<br class="">
Si 13.631000 11.931725 8.892564<br class="">
Si 14.950129 13.708791 8.450871<br class="">
Si 17.148677 13.454924 8.892564<br class="">
Si 10.113322 0.761599 8.450871<br class="">
Si 12.311871 0.507733 8.892564<br class="">
Si 13.631000 2.284798 8.450871<br class="">
Si 15.829548 2.030932 8.892564<br class="">
Si 17.148677 3.807997 8.450871<br class="">
Si 2.638258 3.554131 8.892564<br class="">
Si 3.957387 5.331196 8.450871<br class="">
</div>
<div dir="ltr" class="">...</div>
<div dir="ltr" class="">---</div>
<div dir="ltr" class="">K_POINTS automatic<br class="">
8 8 1 0 0 0<br class="">
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<div class="">Kindly suggest to me a possible solution. Thanks in advance</div>
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<div class="">With Regads,</div>
<div class="">Konda</div>
<div class=""><br class="">
</div>
<div dir="ltr" class="">Dr. Samudrala Appalakondaiah
<div class="">Postdoctoral Researcher</div>
<div class="">Department of Physics, </div>
<div class="">University of Seoul, Seoul 02504</div>
<div class="">South Korea</div>
<div class="">Phone no : +821028514541</div>
<div class="">Google Scholar ID: <a href="https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en" target="_blank" class="">https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en</a> </div>
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