Hello,
There is probably an error message also in output.log. What is it? ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Yifan Ding <yfding0...@foxmail.com> Sent: Friday, May 14, 2021 5:31 PM To: wien Subject: [Wien] How to select the appropriate nband in hybrid functionals calculations Dear Wien2k developers, When I tried to do hybrid functional calculation (YS-PBE0) on h-BN monolayer which was set a 4*4*1 supercell including 30 B atoms and 34 N atoms, all calculated attempts went wrong in the first loop. The following content comes from case.dayfile: > lcore (04:48:28) 0.546u 0.788s 0:01.66 79.5% 0+0k 0+0io 2pf+0w > hf -redklist -p -c (04:48:30) running HF in parallel mode ** HF crashed! 0.159u 0.253s 0:06.88 5.8% 0+0k 0+40io 0pf+0w error: command /public/software/wien2k/WIEN2k_14/hfcpara -c hf.def failed > stop error I searched past mailing lists and found that there are few questions about hybrid functional errors, and several questions and answers about hybrid functional errors can't solve my problems. I put my calculation steps below, and any comments would be highly appreciated. Thanks in advance! 1. Initialization [yurc@node71 bigc-tahybridtest1]$ init_hf_lapw Insulator, EF-inconsistency corrected :GAP : 0.1301 Ry = 1.769 eV (provided you have a proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00120: 120 -0.462509 -0.403568 2.00000000 :BAN00121: 121 -0.403194 -0.379922 2.00000000 :BAN00122: 122 -0.403039 -0.378604 2.00000000 :BAN00123: 123 -0.393649 -0.368830 2.00000000 :BAN00124: 124 -0.391842 -0.367239 2.00000000 :BAN00125: 125 -0.388449 -0.357020 2.00000000 :BAN00126: 126 -0.388279 -0.353847 2.00000000 :BAN00127: 127 -0.388042 -0.333360 2.00000000 :BAN00128: 128 -0.387867 -0.326951 2.00000000 :BAN00129: 129 -0.129916 -0.120609 2.00000000 :BAN00130: 130 -0.128004 -0.113769 2.00000000 :BAN00131: 131 0.016334 0.034382 0.00000000 :BAN00132: 132 0.016486 0.034448 0.00000000 :BAN00133: 133 0.038904 0.046957 0.00000000 :BAN00134: 134 0.039002 0.047860 0.00000000 :BAN00135: 135 0.041063 0.051186 0.00000000 Energy to separate low and high energystates: -1.10359 :NOE : NUMBER OF ELECTRONS = 260.000 You must set NBAND to at least NB_occ + 1 and you have 260.00 electrons edit bigc-tahybridtest1.inhf ... PS: For very accurate calc. and large NBAND you may have to increase EMAX in bigc-tahybridtest1.in1 by hand Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? Y This script runs x kgen twice and generates equivalent meshes in the IBZ and FBZ. KGEN ENDS KGEN ENDS How many k-points in full BZ? If you type 0 you can give 3 numbers for nx,ny,nz 10 2 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.383 0.383 0.083 3.586 3.586 0.778 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 5 k-points generated, ndiv= 3 3 1 KGEN ENDS 0.000u 0.012s 0:00.06 16.6% 0+0k 0+0io 0pf+0w 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.383 0.383 0.083 3.586 3.586 0.778 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 9 k-points generated, ndiv= 3 3 1 KGEN ENDS 0.000u 0.003s 0:00.04 0.0% 0+0k 0+0io 0pf+0w Give nx,ny,nz for the reduced mesh nx=? 1 ny=? 1 nz=? 1 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.383 0.383 0.083 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 1 k-points generated, ndiv= 1 1 1 KGEN ENDS 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w Now you can use run_lapw -hf -redklist ... bigc-tahybridtest1.in0_grr and bigc-tahybridtest1.inhf and hf-kmesh prepared Now do the hybrid calculation: run_lapw -hf -redklist ... [yurc@node71 bigc-tahybridtest1]$ The content of the file case.inhf is as follows: case.inhf 0.25 alpha T screened (T) or unscreened (F) 0.165 lambda 136 nband 6 gmax 3 lmaxe 3 lmaxv 1d-3 tolu 2. SCF calculations The command I used when submitting the calculation is "run_lapw -hf -redklist -ec 0.6 -p -i 999 > output.log". 3. error information I tried many times to calculate and modify the parameters. Every time, the error appears in first cycle in Hf calculation. The following is the file with error message: -rw-r--r-- 1 yurc users 61 May 13 04:48 hf.error -rw-r--r-- 1 yurc users 12 May 13 04:48 hf_5.error -rw-r--r-- 1 yurc users 12 May 13 04:48 hf_4.error -rw-r--r-- 1 yurc users 12 May 13 04:48 hf_3.error -rw-r--r-- 1 yurc users 12 May 13 04:48 hf_2.error -rw-r--r-- 1 yurc users 12 May 13 04:48 hf_1.error The content of hf.error is: ** Error in Parallel HF ** testerror: Error in Parallel HF And the content of file from hf_1.error to hf_5.error is: error in hf Thank you again for reading my question. Any suggestions are welcome! Yifan Ding Institute of Physics, Chinese Academy of Science (CAS) Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing 100190 China E-mail: yfd...@iphy.ac.cn<mailto:yfd...@iphy.ac.cn>
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