Dear all researchers, I'm beginner for the Quantum espresso and recently I investigate oxide system. To test the band structure of Silicon with HSE06, I use with following input to calculate the band structure with HSE06 after scf calculation. &control prefix='silicon', calculation = 'scf' pseudo_dir = '/home/yunjae/QE_UPF', outdir='./' / &system ibrav= 2, celldm(1) =9.87, nat= 2, ntyp= 1, ecutwfc = 38.0, input_dft = 'hse' exxdiv_treatment = "gygi-baldereschi" x_gamma_extrapolation = .TRUE. ecutvcut = 0.7 nqx1 = 1, nqx2 = 1, nqx3 = 1, nbnd = 8 / &electrons electron_maxstep = 500 diagonalization = 'cg' mixing_mode = 'plain' startingpot = 'file' conv_thr = 1.0D-8 diago_full_acc = .true.,/&IONS/&CELL/ ATOMIC_SPECIES Si 28.086 Si.pbe-rrkj.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS tpiba101 -0.0625000 0.0625000 0.0625000 0.0078125 -0.1875000 0.1875000 -0.0625000 0.0234375 -0.3125000 0.3125000 -0.1875000 0.0234375 -0.4375000 0.4375000 -0.3125000 0.0234375 0.4375000 -0.4375000 0.5625000 0.0234375 0.3125000 -0.3125000 0.4375000 0.0234375 0.1875000 -0.1875000 0.3125000 0.0234375 0.0625000 -0.0625000 0.1875000 0.0234375 -0.0625000 0.3125000 0.0625000 0.0234375 -0.1875000 0.4375000 -0.0625000 0.0468750 -0.3125000 0.5625000 -0.1875000 0.0468750 0.5625000 -0.3125000 0.6875000 0.0468750 0.4375000 -0.1875000 0.5625000 0.0468750 0.3125000 -0.0625000 0.4375000 0.0468750 0.1875000 0.0625000 0.3125000 0.0468750 -0.0625000 0.5625000 0.0625000 0.0234375 -0.1875000 0.6875000 -0.0625000 0.0468750 0.6875000 -0.1875000 0.8125000 0.0468750 0.5625000 -0.0625000 0.6875000 0.0468750 0.4375000 0.0625000 0.5625000 0.0468750 0.3125000 0.1875000 0.4375000 0.0468750 -0.0625000 0.8125000 0.0625000 0.0234375 0.8125000 -0.0625000 0.9375000 0.0468750 0.6875000 0.0625000 0.8125000 0.0468750 0.5625000 0.1875000 0.6875000 0.0468750 0.4375000 0.3125000 0.5625000 0.0468750 -0.0625000 -0.9375000 0.0625000 0.0234375 -0.1875000 -0.8125000 -0.0625000 0.0468750 -0.3125000 -0.6875000 -0.1875000 0.0468750 -0.0625000 -0.6875000 0.0625000 0.0234375 -0.1875000 -0.5625000 -0.0625000 0.0468750 -0.0625000 -0.4375000 0.0625000 0.0234375 -0.1875000 0.1875000 0.1875000 0.0078125 -0.3125000 0.3125000 0.0625000 0.0234375 -0.4375000 0.4375000 -0.0625000 0.0234375 0.4375000 -0.4375000 0.8125000 0.0234375 0.3125000 -0.3125000 0.6875000 0.0234375 0.1875000 -0.1875000 0.5625000 0.0234375 -0.1875000 0.4375000 0.1875000 0.0234375 -0.3125000 0.5625000 0.0625000 0.0468750 0.5625000 -0.3125000 0.9375000 0.0468750 0.4375000 -0.1875000 0.8125000 0.0468750 0.3125000 -0.0625000 0.6875000 0.0468750 -0.1875000 0.6875000 0.1875000 0.0234375 0.6875000 -0.1875000 1.0625000 0.0468750 0.5625000 -0.0625000 0.9375000 0.0468750 0.4375000 0.0625000 0.8125000 0.0468750 -0.1875000 -1.0625000 0.1875000 0.0234375 -0.3125000 -0.9375000 0.0625000 0.0468750 -0.1875000 -0.8125000 0.1875000 0.0234375 -0.3125000 0.3125000 0.3125000 0.0078125 -0.4375000 0.4375000 0.1875000 0.0234375 0.4375000 -0.4375000 1.0625000 0.0234375 0.3125000 -0.3125000 0.9375000 0.0234375 -0.3125000 0.5625000 0.3125000 0.0234375 0.5625000 -0.3125000 1.1875000 0.0468750 0.4375000 -0.1875000 1.0625000 0.0468750 -0.3125000 -1.1875000 0.3125000 0.0234375 -0.4375000 0.4375000 0.4375000 0.0078125 0.4375000 -0.4375000 1.3125000 0.02343750.5000000 0.5000000 0.5000000 0.00000000.4500000 0.4500000 0.4500000 0.00000000.4000000 0.4000000 0.4000000 0.00000000.3500000 0.3500000 0.3500000 0.00000000.3000000 0.3000000 0.3000000 0.00000000.2500000 0.2500000 0.2500000 0.00000000.2000000 0.2000000 0.2000000 0.00000000.1500000 0.1500000 0.1500000 0.00000000.1000000 0.1000000 0.1000000 0.00000000.0500000 0.0500000 0.0500000 0.00000000.0000000 0.0000000 0.0000000 0.00000000.0500000 0.0000000 0.0500000 0.00000000.1000000 0.0000000 0.1000000 0.00000000.1500000 0.0000000 0.1500000 0.00000000.2000000 0.0000000 0.2000000 0.00000000.2500000 0.0000000 0.2500000 0.00000000.3000000 0.0000000 0.3000000 0.00000000.3500000 0.0000000 0.3500000 0.00000000.4000000 0.0000000 0.4000000 0.00000000.4500000 0.0000000 0.4500000 0.00000000.5000000 0.0000000 0.5000000 0.00000000.5250000 0.0375000 0.4875000 0.00000000.5500000 0.0750000 0.4750000 0.00000000.5750000 0.1125000 0.4625000 0.00000000.6000000 0.1500000 0.4500000 0.00000000.6250000 0.1875000 0.4375000 0.00000000.6500000 0.2250000 0.4250000 0.00000000.6750000 0.2625000 0.4125000 0.00000000.7000000 0.3000000 0.4000000 0.00000000.7250000 0.3375000 0.3875000 0.00000000.7500000 0.3750000 0.3750000 0.00000000.6750000 0.3375000 0.3375000 0.00000000.6000000 0.3000000 0.3000000 0.00000000.5250000 0.2625000 0.2625000 0.00000000.4500000 0.2250000 0.2250000 0.00000000.3750000 0.1875000 0.1875000 0.00000000.3000000 0.1500000 0.1500000 0.00000000.2250000 0.1125000 0.1125000 0.00000000.1500000 0.0750000 0.0750000 0.00000000.0750000 0.0375000 0.0375000 0.00000000.0000000 0.0000000 0.0000000 0.0000000 But I get this error message. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 2 from DPOTRF : error # 1 Cholesky failed in aceupdate. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Actually, I compiled the pw.x with ACE algorithm. Maybe it is a problem with diagonalization, but how can I solve this problem? Additionally, scf calculation is well calculated. Please comment for this issue. Sincerely, Yunjae (Andrew)
-- YUNJAE LEE | Research Associate Materials Theory Group | Department of Materials Science & Engineering 연세대학교 신소재공학과 재료 이론 연구실 통합과정 이윤재 YONSEI UNIVERSITY 50 Yonsei-Ro | Seodaemun-Gu | 120-749 | Seoul | KOREA M +82-10-8411-2298 | E [email protected] | W http://mse.yonsei.ac.kr/mtg This email plus any attachments to it are confidential. Any unauthorised use is strictly prohibited. If you receive this email in error, please delete it and any attachments.
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