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[求助]
幾何結(jié)構(gòu)優(yōu)化時(shí)出現(xiàn)以下問(wèn)題，怎么回事？求助，謝謝！ 已有1人參與
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running on 7 nodes distr: one band on 1 nodes, 7 groups vasp.5.2.12 26May11 complex POSCAR found type information on POSCAR Zn O C H POSCAR found : 4 types and 66 ions ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & FFT: planning ...( 3 ) mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & WAVECAR not read mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & -- 插入 -- 幾何結(jié)構(gòu)優(yōu)化過(guò)程中出現(xiàn)上面的提示，現(xiàn)有2個(gè)問(wèn)題： 1）， You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | 這里如果使用real space projection operators，POTCAR中怎么修改？ 2）上面的mpiexec_localhost.localdomain (handle_stdin_input 1089): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_localhost.localdomain (handle_stdin_input 1090): e.g.: mpiexec -n 4 a.out < /dev/null & 這些提示是怎么回事？應(yīng)如何解決�。� 本人剛接觸vasp,望各位兄弟姐妹指點(diǎn)一下，非常感謝！ |
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2樓2015-02-08 19:00:00
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感謝參與，應(yīng)助指數(shù) +1
378287892(fzx2008代發(fā)): 金幣+5, 代發(fā)金幣 2015-02-09 22:27:06
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