| ²é¿´: 1026 | »Ø¸´: 5 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
¶«Äá´óÖÜͳæ (СÓÐÃûÆø)
|
[ÇóÖú]
¹ØÓÚsiestaµÄһЩÓ×ÖÉÎÊÌâ ÒÑÓÐ1È˲ÎÓë
|
||
|
ÎÒ×°ºÃÁËsiesta2.0.2,Ò²¿´µÃ¶®ÊäÈëÎļþµÄ²ÎÊýÁË¡£µ«ÊÇÎÒ²»ÖªµÀÈçºÎʹÓÃsiesta¡£¡£¡£Óй»Ç³ÏԵİɡ£ ÊÇÔÚʲôµØ·½±àдÊäÈëÎļþ£¿ÊäÈëÎļþÈçºÎʹÓã¿¡¡ÎÒ²»ÖªµÀÔËÐÐsiestaÖ®ºó¸ÃÔõôÓè“_¨“ [ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ] |
» ²ÂÄãϲ»¶
±¾ÈËÅ®º¢
ÒѾÓÐ10È˻ظ´
¶þ±½¼×ͪËáÀàÑÜÉúÎï
ÒѾÓÐ4È˻ظ´
Ò»Ö¾Ô¸Öпƴó²ÄÁÏÓ뻯¹¤£¬353·Ö»¹Óе÷¼ÁѧУÂð
ÒѾÓÐ11È˻ظ´
294Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
335Çóµ÷¼Á
ÒѾÓÐ23È˻ظ´
279Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
322Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
271Çóµ÷¼Á
ÒѾÓÐ39È˻ظ´
ÊÕµ½¸´ÊÔµ÷¼Áµ«ÊÇÈ¥²»ÁË
ÒѾÓÐ6È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¡¾ÇóÖú¡¿ÈçºÎÔÚsiestaÖÐÉèÖÃghost stateÔ×ӵļÆËã
ÒѾÓÐ16È˻ظ´
¶«Äá´óÖÜ
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 24.4
- É¢½ð: 15
- ºì»¨: 1
- Ìû×Ó: 125
- ÔÚÏß: 74.8Сʱ
- ³æºÅ: 3191802
- ×¢²á: 2014-05-08
- רҵ: µç»¯Ñ§·ÖÎö
|
zzy@ubuntu:~$ siesta</home/zzy/sourcecode/siesta-2.0.2/Examples/H2O/h2o.fdf Siesta Version: siesta-2.0.2 Architecture : x86_64-unknown-linux-gnu--unknown Compiler flags: /opt/mpich2/bin/mpif90 -g -O2 PARALLEL version * Running in serial mode with MPI >> Start of run: 14-DEC-2014 19:41:12 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** SystemName Water molecule SystemLabel h2o NumberOfAtoms 3 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 1 H %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 0.757 0.586 0.000 2 -0.757 0.586 0.000 2 %endblock AtomicCoordinatesAndAtomicSpecies ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: Water molecule reinit: ----------------------------------------------------------------------- reinit: System Label: h2o reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: O Atomic number: 8 Species number: 2 Label: H Atomic number: 1 Ground state valence configuration: 2s02 2p04 read_pseudo: ERROR: Pseudopotential file not found: O.psf Stopping Program from Node: 0 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 zzy@ubuntu:~$ µÚÒ»´Î¼û¼ÆËãµÄʱºò³öÏÖÁËÕâЩ....×íÁË |
6Â¥2014-12-14 19:46:58
¶«Äá´óÖÜ
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 24.4
- É¢½ð: 15
- ºì»¨: 1
- Ìû×Ó: 125
- ÔÚÏß: 74.8Сʱ
- ³æºÅ: 3191802
- ×¢²á: 2014-05-08
- רҵ: µç»¯Ñ§·ÖÎö
2Â¥2014-12-01 13:10:15
KalaShayminS
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 432 (˶ʿ)
- ½ð±Ò: 6174.2
- ºì»¨: 56
- Ìû×Ó: 1088
- ÔÚÏß: 379Сʱ
- ³æºÅ: 2408111
- ×¢²á: 2013-04-08
3Â¥2014-12-01 23:35:14
¶«Äá´óÖÜ
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 24.4
- É¢½ð: 15
- ºì»¨: 1
- Ìû×Ó: 125
- ÔÚÏß: 74.8Сʱ
- ³æºÅ: 3191802
- ×¢²á: 2014-05-08
- רҵ: µç»¯Ñ§·ÖÎö
4Â¥2014-12-02 13:23:36













»Ø¸´´ËÂ¥