| ²é¿´: 3530 | »Ø¸´: 9 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
[ÇóÖú]
VASP¼ÆËãpartial chargeÈÎÎñʱ¼ÆËã³ö´í£º plane wave coefficients changed ÒÑÓÐ1È˲ÎÓë
|
|||
|
×î½üÏë¼ÆËãµ¼´øµ×Óë¼Û´ø¶¥µÄµçºÉÃܶȷֲ¼ 1. Ê×ÏÈ×ÔÇ¢¼ÆË㣺 INCAR: ISTART=0 ICHARG=2 ENCUT=400 NSW=0 ISMEAR=-5 LCHAG=.TRUE. LWAVE=.TRUE. ISPIN=2 KPOINTS: Automatic mesh 0 Gamma 7 7 7 0 0 0 µÃµ½CHGCAR ÓëWAVECAR 2. ½Ó×ÅÒª¼ÆËã´ø±ßÔÚGMµãµÄµçºÉÃܶȣº 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»ÈÎÎñºó³ö´í£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 Çë¸÷λ¸ßÊÖ½â»ó£¬ÔÚϲ»Ê¤¸Ð¼¤£¡£¡£¡ |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
» ²ÂÄãϲ»¶
311Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
354Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
321Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
274Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
281Çóµ÷¼Á£¨0805£©
ÒѾÓÐ15È˻ظ´
085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö
ÒѾÓÐ8È˻ظ´
ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû
ÒѾÓÐ10È˻ظ´
267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑоÀú
ÒѾÓÐ10È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Partial charge density±¨´í
ÒѾÓÐ13È˻ظ´
VSAP¼ÆËãÖгöÏÖÕâ¸öÌáʾÊÇʲôÎÊÌâ°¡£¬Çó¸ßÊÖ
ÒѾÓÐ18È˻ظ´
VASP ÔËÐб¨´í
ÒѾÓÐ11È˻ظ´
VASP¼ÆËãÄÜ´øÊ±ÊÇ·ñ¶ÁÈ¡WAVECAR
ÒѾÓÐ16È˻ظ´
transiesta ¼ÆËã´íÎó
ÒѾÓÐ15È˻ظ´
¡¾µÚÒ»ÐÔÔÀí»î¶¯Ìù¡¿VASP ¹Ù·½ÊÖ²áѧϰ»î¶¯
ÒѾÓÐ56È˻ظ´

|
ÎÒ·Ö±ð´«ÁË×ÔÇ¢ÓëÎÊÌâÈÎÎñµÄINCAR KPOINTS£¬·½±ãµÄ»°°ïæ¿´ÏÂÓÐûÓÐÎÊÌâ ![]() |
» ±¾Ìû¸½¼þ×ÊÔ´Áбí
-
»¶Ó¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com - ¸½¼þ 1 : KPOINTS
- ¸½¼þ 2 : INCAR
- ¸½¼þ 3 : KPOINTS
- ¸½¼þ 4 : INCAR
2015-03-26 10:34:54, 49 bytes
2015-03-26 10:34:55, 802 bytes
2015-03-26 10:35:52, 49 bytes
2015-03-26 10:35:52, 898 bytes

8Â¥2015-03-26 10:37:08
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
2Â¥2015-03-22 05:35:41

3Â¥2015-03-22 08:14:27
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- É¢½ð: 4367
- ºì»¨: 103
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
- ×¢²á: 2008-08-08
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
4Â¥2015-03-22 15:16:46













»Ø¸´´ËÂ¥
@tennis