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zuocuiping木蟲(chóng) (職業(yè)作家)
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[求助]
lobster 提取vasp
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最近在計(jì)算NO鍵時(shí)，老是沒(méi)有計(jì)算完就停止了，也不提示錯(cuò)誤信息，請(qǐng)老師幫忙解決一下 謝謝 yhrun: Warning: can't run 1 processes on 8 nodes, setting nnodes to 1 LOBSTER v3.1.0 (g++ 5.4.0) Copyright (C) 2018 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen. All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski starting on host cn1351 on 2019-10-12 at 19:37:47 CST using 12 threads detecting used PAW program... VASP initializing PW system... initializing Augmentations... recommended basis functions: Bi 5d 6p 6s N 2p 2s O 2p 2s initializing LCAO system... setting up local basis functions... N (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x O (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x Bi (pbeVaspFit2015) 6s 6p_y 6p_z 6p_x 5d_xy 5d_yz 5d_z^2 5d_xz 5d_x^2-y^2 4f_y(3x^2-y^2) 4f_xyz 4f_yz^2 4f_z^3 4f_xz^2 4f_z(x^2-y^2) 4f_x(x^2-3y^2) INFO: There are more PAW bands than local basis functions available. INFO: To prevent trouble in orthonormalization and Hamiltonian reconstruction INFO: the PAW bands from 993 and upwards will be ignored. setting up CO interactions... found 24 interactions. projecting... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** WARNING: Cannot use the tetrahedron method for k-space integration and must fall WARNING: back to Gaussian smearing which can take significantly longer. Make WARNING: sure to use the tetrahedron method whenever applicable. calculating overlaps... post-processing projection... spillings for spin channel 1 abs. total spilling: 29.64% abs. charge spilling: 1.44% spillings for spin channel 2 abs. total spilling: 29.64% abs. charge spilling: 1.44% calculating pDOS... using Gaussian smearing integration (sigma=0.2eV) writing DOSCAR.lobster...yhrun: error: cn1351: task 0: Killed yhrun: Force Terminated job step 15148680.0 |
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