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|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
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7Â¥: Originally posted by tt-0-8 at 2011-09-18 17:30:45:
INCARÈçÏ£º
System =  Ni fcc -100 surface
ENCUT  = 270
ISTART = 0; ICHARG = 2;
GGA=91;
ISMEAR = 2; SIGMA = 0.2
ISPIN = 2
MAGMOM = 5*1
IBRION = 1
NSW = 100
POTIM = 0.2
#LVTOT=.TRUE. ...

½«LREAL = Auto¸ÄΪFALSE
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8Â¥2011-09-19 09:29:03
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zzy870720z(½ð±Ò+1): ллָµã 2011-09-19 09:04:50
¶ÔÓÚСµ¥°û£¬LREAL=.FALSE.
¶ÔÓÚ´óµ¥°û£¬LREAL=Auto»òÕßLREAL=TRUE
3Â¥2011-09-17 15:32:41
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tt-0-8

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ÒýÓûØÌû:
2Â¥: Originally posted by xh512 at 2011-09-17 12:42:32:
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Ã²ËÆÕâ¸öÖ»°´ÌáʾÉèÖà LREAL=.FALSE.²¢²»Äܽâ¾öÎÊÌâ°¡£¬ÕâÊÇÄĸö²ÎÊýÉèÖò»µ±ÒýÆðµÄÄØ£¿
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