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4Â¥2015-03-21 22:27:36
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ÄãºÃ ÎÒÔÚËãpartial chargeʱҲÓöµ½ÁËÎÊÌ⣺ÔÚ×ÔÇ¢¼ÆËãµÃµ½CHGCAR WAVECARºó ½øÐÐpartial charge¼ÆËã¡£ÊäÈë INCAR :INCAR: ISTART=1 ICHARG=11 ENCUT=400 NSW=0 LCHAG=.TRUE. ISPIN=2 LPARD=.TRUE. IBAND=80 81 NBMOD=2 KPUSE=1 LSEPB=.TRUE. LSEPK=.TRUE. KPOINTS: k-points along high symmetry lines 1 Reciprocal 0.000000 0.000000 0.000000 1.00 Ìá½»ÈÎÎñºó´íÎóÌáʾ£º LDA part: xc-table for Ceperly-Alder, standard interpolation found WAVECAR, reading the header number of k-points has changed, file: 172 present: 1 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR ERROR: while reading WAVECAR, plane wave coefficients changed 18395 |

2Â¥2015-03-21 13:35:08
pangrui1985
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 25 (СѧÉú)
- ½ð±Ò: 23.2
- ºì»¨: 6
- Ìû×Ó: 142
- ÔÚÏß: 89.2Сʱ
- ³æºÅ: 2808500
- ×¢²á: 2013-11-18
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
3Â¥2015-03-21 20:42:58
pangrui1985
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 25 (СѧÉú)
- ½ð±Ò: 23.2
- ºì»¨: 6
- Ìû×Ó: 142
- ÔÚÏß: 89.2Сʱ
- ³æºÅ: 2808500
- ×¢²á: 2013-11-18
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
5Â¥2015-03-21 23:32:15













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