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happyzyf铜虫 (小有名气)
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[求助]
number of bands has changed, file: 234 present: 233
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我利用vasp做STM模拟，PARCHG里面的电荷密度数据全部为0。out文件内容如下：running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.12 26May11 complex POSCAR found type information on POSCAR C H N POSCAR found : 3 types and 104 ions LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of bands has changed, file: 234 present: 233 trying to continue reading WAVECAR, but it might fail POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null Calculating partial charge density. Open file 1 INCAR for input. NDMOD = -3 Energy range vs. Fermi energy from INCAR: -0.400 0.000 Efermi = -3.284 No KPOINTS given: use all of them. ***************************************************** * Parameters from pardens ***************************************************** NBMOD is set to -3 Selected energy range (EINT) -3.6841 -3.2841 Selected all k-points to calculate charge density. mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null k-point no. 1; bands inside the range 0 k-point no. 2; bands inside the range 0 k-point no. 3; bands inside the range 0 Finished calculating partial charge density. VASP will stop now. 我的INCAR： ISTART = 1 PREC = High ENCUT = 400.0 #EDIFF = 1E-4 #EDIFFG=-0.01 #NSW = 0 #IBRION = -1 ICHARG = 11 #ISIF = 2 ISMEAR = 0 #SIGMA = 0.2 #NELMIN = 20 #GGA = PE LREAL= Auto #LORBIT = 11 #EMIN = -10 #EMAX = 10 #NEDOS = 10000 LPARD = .TRUE. NBMOD = -3 EINT = -0.4 0 #RWIGS = 0.863 0.370 0.741 #NPAR = 1 POSCAR： SYSTEM=CHN 1.00000000000000 19.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.0000000000000000 C H N 80 20 4 Selective dynamics Direct 0.2882791856453720 0.6259798879381234 0.9947499427117279 T T T 0.3259606781069956 0.5843290420934317 0.9953103654324460 T T T 0.4045356918487999 0.5843280798146553 0.9954906824315495 T T T 0.4422456535900429 0.6259721091903391 0.9953273868200726 T T T 0.4028963153977620 0.6669814833917825 0.9948066821546949 T T T 0.3276571282361313 0.6669860615977083 0.9944272945801675 T T T 0.2106845811664319 0.6282242469267785 0.9944531097607840 T T T 0.2829104829866145 0.5435783981191723 0.9956499411238919 T T T 0.4475569373066749 0.5435831496921100 0.9957451726702333 T T T 0.5198533835517078 0.6282178097079051 0.9955943936915210 T T T 0.4395778149146626 0.7093072405186278 0.9946720534246725 T T T 0.2910363731675849 0.7093243269526598 0.9936687161822721 T T T 0.2166055278427283 0.7113503969952359 0.9931054068458511 T T T 0.1841032816974382 0.7535008340216277 0.9924677552619401 T T T 0.2884097137980587 0.7904312800186079 0.9926739246532325 T T T 0.3274028067265388 0.7506456533709538 0.9934079288958750 T T T 0.4032602751211377 0.7506392789577895 0.9940681706145688 T T T 0.4422937788233667 0.7904114049437996 0.9941897214829256 T T T 0.5465628003704015 0.7534518358375600 0.9952613524370927 T T T 0.5140148295303744 0.7113206507514803 0.9951558773776311 T T T 0.5542518347142790 0.6704364427570082 0.9955107161931454 T T T 0.6281023881903330 0.6726276868608672 0.9957365771352441 T T T 0.6695477587251258 0.6350824278262743 0.9960753412971670 T T T 0.6409610425625861 0.5920953778751713 0.9961526504567584 T T T 0.5633194990445884 0.5888395321321567 0.9959050408470185 T T T 0.5273211914667941 0.5465230762490265 0.9958747190544448 T T T 0.5746321054997473 0.5085720991466375 0.9959491084212706 T T T 0.5398725159535525 0.4667169447936063 0.9958122956800645 T T T 0.4615819098345492 0.4641985114136399 0.9957638823633334 T T T 0.4118667008752988 0.5006288497026098 0.9958013238552570 T T T 0.2031499777691707 0.5465113422565995 0.9956637960596327 T T T 0.1558246038837181 0.5085477875873063 0.9960708300778445 T T T ################################################ KPOINTS： Automatic 0 Gama 5 1 1 0 0 0 烦请各位大侠帮忙解决一下，多谢啦~~ |
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