[Pw_forum] cholesky problem on band structure calculation with HSE06
"이윤재"
yunjaelee at yonsei.ac.kr
Tue Apr 18 10:27:54 CEST 2017
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 yunjaelee at yonsei.ac.kr | W http://mse.yonsei.ac.kr/mtg
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