<div style="color:#000;font-size:10pt;font-family:돋움 !important;background-color: transparent;">
<p>Dear all researchers,</p>
<p> </p>
<p>I'm beginner for the Quantum espresso and recently I investigate oxide system.</p>
<p> </p>
<p>To test the band structure of Silicon with HSE06, I use with following input to calculate the band structure with HSE06 after scf calculation.</p>
<p> </p>
<p>&control</p>
<p> prefix='silicon',</p>
<p> calculation = 'scf'</p>
<p> pseudo_dir = '/home/yunjae/QE_UPF',</p>
<p> outdir='./'</p>
<p> /</p>
<p> &system</p>
<p> ibrav= 2, celldm(1) =9.87, nat= 2, ntyp= 1,</p>
<p> ecutwfc = 38.0,</p>
<p> </p>
<p> input_dft = 'hse'</p>
<p> exxdiv_treatment = "gygi-baldereschi"</p>
<p> x_gamma_extrapolation = .TRUE.</p>
<p> ecutvcut = 0.7</p>
<p> nqx1 = 1, nqx2 = 1, nqx3 = 1,</p>
<p> nbnd = 8</p>
<p> /</p>
<p> &electrons</p>
<p> electron_maxstep = 500</p>
<p> diagonalization = 'cg'</p>
<p> mixing_mode = 'plain'</p>
<p> startingpot = 'file'</p>
<p> conv_thr = 1.0D-8</p>
<p> diago_full_acc = .true.,</p>
<p>/</p>
<p>&IONS</p>
<p>/</p>
<p>&CELL</p>
<p>/</p>
<p> </p>
<p>ATOMIC_SPECIES</p>
<p> Si 28.086 Si.pbe-rrkj.UPF</p>
<p> </p>
<p>ATOMIC_POSITIONS alat</p>
<p> Si 0.00 0.00 0.00</p>
<p> Si 0.25 0.25 0.25</p>
<p> </p>
<p>K_POINTS tpiba</p>
<p>101</p>
<p> -0.0625000 0.0625000 0.0625000 0.0078125</p>
<p> -0.1875000 0.1875000 -0.0625000 0.0234375</p>
<p> -0.3125000 0.3125000 -0.1875000 0.0234375</p>
<p> -0.4375000 0.4375000 -0.3125000 0.0234375</p>
<p> 0.4375000 -0.4375000 0.5625000 0.0234375</p>
<p> 0.3125000 -0.3125000 0.4375000 0.0234375</p>
<p> 0.1875000 -0.1875000 0.3125000 0.0234375</p>
<p> 0.0625000 -0.0625000 0.1875000 0.0234375</p>
<p> -0.0625000 0.3125000 0.0625000 0.0234375</p>
<p> -0.1875000 0.4375000 -0.0625000 0.0468750</p>
<p> -0.3125000 0.5625000 -0.1875000 0.0468750</p>
<p> 0.5625000 -0.3125000 0.6875000 0.0468750</p>
<p> 0.4375000 -0.1875000 0.5625000 0.0468750</p>
<p> 0.3125000 -0.0625000 0.4375000 0.0468750</p>
<p> 0.1875000 0.0625000 0.3125000 0.0468750</p>
<p> -0.0625000 0.5625000 0.0625000 0.0234375</p>
<p> -0.1875000 0.6875000 -0.0625000 0.0468750</p>
<p> 0.6875000 -0.1875000 0.8125000 0.0468750</p>
<p> 0.5625000 -0.0625000 0.6875000 0.0468750</p>
<p> 0.4375000 0.0625000 0.5625000 0.0468750</p>
<p> 0.3125000 0.1875000 0.4375000 0.0468750</p>
<p> -0.0625000 0.8125000 0.0625000 0.0234375</p>
<p> 0.8125000 -0.0625000 0.9375000 0.0468750</p>
<p> 0.6875000 0.0625000 0.8125000 0.0468750</p>
<p> 0.5625000 0.1875000 0.6875000 0.0468750</p>
<p> 0.4375000 0.3125000 0.5625000 0.0468750</p>
<p> -0.0625000 -0.9375000 0.0625000 0.0234375</p>
<p> -0.1875000 -0.8125000 -0.0625000 0.0468750</p>
<p> -0.3125000 -0.6875000 -0.1875000 0.0468750</p>
<p> -0.0625000 -0.6875000 0.0625000 0.0234375</p>
<p> -0.1875000 -0.5625000 -0.0625000 0.0468750</p>
<p> -0.0625000 -0.4375000 0.0625000 0.0234375</p>
<p> -0.1875000 0.1875000 0.1875000 0.0078125</p>
<p> -0.3125000 0.3125000 0.0625000 0.0234375</p>
<p> -0.4375000 0.4375000 -0.0625000 0.0234375</p>
<p> 0.4375000 -0.4375000 0.8125000 0.0234375</p>
<p> 0.3125000 -0.3125000 0.6875000 0.0234375</p>
<p> 0.1875000 -0.1875000 0.5625000 0.0234375</p>
<p> -0.1875000 0.4375000 0.1875000 0.0234375</p>
<p> -0.3125000 0.5625000 0.0625000 0.0468750</p>
<p> 0.5625000 -0.3125000 0.9375000 0.0468750</p>
<p> 0.4375000 -0.1875000 0.8125000 0.0468750</p>
<p> 0.3125000 -0.0625000 0.6875000 0.0468750</p>
<p> -0.1875000 0.6875000 0.1875000 0.0234375</p>
<p> 0.6875000 -0.1875000 1.0625000 0.0468750</p>
<p> 0.5625000 -0.0625000 0.9375000 0.0468750</p>
<p> 0.4375000 0.0625000 0.8125000 0.0468750</p>
<p> -0.1875000 -1.0625000 0.1875000 0.0234375</p>
<p> -0.3125000 -0.9375000 0.0625000 0.0468750</p>
<p> -0.1875000 -0.8125000 0.1875000 0.0234375</p>
<p> -0.3125000 0.3125000 0.3125000 0.0078125</p>
<p> -0.4375000 0.4375000 0.1875000 0.0234375</p>
<p> 0.4375000 -0.4375000 1.0625000 0.0234375</p>
<p> 0.3125000 -0.3125000 0.9375000 0.0234375</p>
<p> -0.3125000 0.5625000 0.3125000 0.0234375</p>
<p> 0.5625000 -0.3125000 1.1875000 0.0468750</p>
<p> 0.4375000 -0.1875000 1.0625000 0.0468750</p>
<p> -0.3125000 -1.1875000 0.3125000 0.0234375</p>
<p> -0.4375000 0.4375000 0.4375000 0.0078125</p>
<p> 0.4375000 -0.4375000 1.3125000 0.0234375</p>
<p>0.5000000 0.5000000 0.5000000 0.0000000</p>
<p>0.4500000 0.4500000 0.4500000 0.0000000</p>
<p>0.4000000 0.4000000 0.4000000 0.0000000</p>
<p>0.3500000 0.3500000 0.3500000 0.0000000</p>
<p>0.3000000 0.3000000 0.3000000 0.0000000</p>
<p>0.2500000 0.2500000 0.2500000 0.0000000</p>
<p>0.2000000 0.2000000 0.2000000 0.0000000</p>
<p>0.1500000 0.1500000 0.1500000 0.0000000</p>
<p>0.1000000 0.1000000 0.1000000 0.0000000</p>
<p>0.0500000 0.0500000 0.0500000 0.0000000</p>
<p>0.0000000 0.0000000 0.0000000 0.0000000</p>
<p>0.0500000 0.0000000 0.0500000 0.0000000</p>
<p>0.1000000 0.0000000 0.1000000 0.0000000</p>
<p>0.1500000 0.0000000 0.1500000 0.0000000</p>
<p>0.2000000 0.0000000 0.2000000 0.0000000</p>
<p>0.2500000 0.0000000 0.2500000 0.0000000</p>
<p>0.3000000 0.0000000 0.3000000 0.0000000</p>
<p>0.3500000 0.0000000 0.3500000 0.0000000</p>
<p>0.4000000 0.0000000 0.4000000 0.0000000</p>
<p>0.4500000 0.0000000 0.4500000 0.0000000</p>
<p>0.5000000 0.0000000 0.5000000 0.0000000</p>
<p>0.5250000 0.0375000 0.4875000 0.0000000</p>
<p>0.5500000 0.0750000 0.4750000 0.0000000</p>
<p>0.5750000 0.1125000 0.4625000 0.0000000</p>
<p>0.6000000 0.1500000 0.4500000 0.0000000</p>
<p>0.6250000 0.1875000 0.4375000 0.0000000</p>
<p>0.6500000 0.2250000 0.4250000 0.0000000</p>
<p>0.6750000 0.2625000 0.4125000 0.0000000</p>
<p>0.7000000 0.3000000 0.4000000 0.0000000</p>
<p>0.7250000 0.3375000 0.3875000 0.0000000</p>
<p>0.7500000 0.3750000 0.3750000 0.0000000</p>
<p>0.6750000 0.3375000 0.3375000 0.0000000</p>
<p>0.6000000 0.3000000 0.3000000 0.0000000</p>
<p>0.5250000 0.2625000 0.2625000 0.0000000</p>
<p>0.4500000 0.2250000 0.2250000 0.0000000</p>
<p>0.3750000 0.1875000 0.1875000 0.0000000</p>
<p>0.3000000 0.1500000 0.1500000 0.0000000</p>
<p>0.2250000 0.1125000 0.1125000 0.0000000</p>
<p>0.1500000 0.0750000 0.0750000 0.0000000</p>
<p>0.0750000 0.0375000 0.0375000 0.0000000</p>
<p>0.0000000 0.0000000 0.0000000 0.0000000</p>
<p> </p>
<p>But I get this error message.</p>
<p> </p>
<p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr />%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr />%%%%%%%%%%%%%%%%%%%</p>
<p> task # 2</p>
<p> from DPOTRF : error # 1</p>
<p> Cholesky failed in aceupdate.</p>
<p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr />%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr />%%%%%%%%%%%%%%%%%%%</p>
<p> </p>
<p>Actually, I compiled the pw.x with ACE algorithm.</p>
<p> </p>
<p>Maybe it is a problem with diagonalization, but how can I solve this problem?</p>
<p> </p>
<p>Additionally, scf calculation is well calculated.</p>
<p> </p>
<p>Please comment for this issue.</p>
<p> </p>
<p>Sincerely,</p>
<p> </p>
<p>Yunjae (Andrew)</p>
</div><br/><html><head></head><body>
<p>-- </p>
<p><strong>YUNJAE LEE</strong> | Research Associate<br />
Materials Theory Group | Department of Materials Science & Engineering<br />
연세대학교 신소재공학과 재료 이론 연구실<br />
통합과정 이윤재</p>
<p><strong>YONSEI UNIVERSITY</strong><br />
50 Yonsei-Ro | Seodaemun-Gu | 120-749 | Seoul | KOREA<br />
<strong>M</strong> +82-10-8411-2298 | <strong>E</strong> yunjaelee@yonsei.ac.kr | <strong>W</strong> <a href="http://mse.yonsei.ac.kr/mtg" target="_blank">http://mse.yonsei.ac.kr/mtg</a></p>
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