| ²é¿´: 2466 | »Ø¸´: 9 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
fulinľ³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿Phonopy ¼ÆËãÉù×ÓÆµÂʵÄÎÊÌâ ÒÑÓÐ6È˲ÎÓë
|
||
| Çë½ÌPhonopy ÔÚLunixϵͳÏÂÔõô°²×°°¡£¿Ð»Ð»£¡Ï£Íû¾¡ÔçÖ¸µãÃÔ½ò£¡ |
» ²ÂÄãϲ»¶
ÅóÓÑȦ¿´µ½µÄ
ÒѾÓÐ9È˻ظ´
ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî
ÒѾÓÐ13È˻ظ´
ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡
ÒѾÓÐ16È˻ظ´
·Å°ñǰµÄ²»µ¶¨
ÒѾÓÐ17È˻ظ´
¿ÆÑй¶ùÌ«ÄÑÁË
ÒѾÓÐ19È˻ظ´
Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿
ÒѾÓÐ4È˻ظ´
ʲôʱºò¿ª½±£¿
ÒѾÓÐ11È˻ظ´
·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë
ÒѾÓÐ6È˻ظ´
½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã
ÒѾÓÐ14È˻ظ´
2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË
ÒѾÓÐ17È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
VASP½ÓFROPHO¼ÆËãH2ʱÉù×ÓÆ×ÓÐÐ鯵Ôõô°ì
ÒѾÓÐ20È˻ظ´
²ÉÓÃvasp £¬phononpy»òfrophon¼ÆËãÉù×ӯ׵ľßÌå·½·¨ÊÇʲô£¿
ÒѾÓÐ5È˻ظ´
²ÎÊýISMEARµÄÉèÖÃ
ÒѾÓÐ3È˻ظ´
¹ØÓÚÓó¬°û·½·¨¼ÆËãÉù×ÓµÄһЩ¾Ñé
ÒѾÓÐ21È˻ظ´
ÇóFP-LMTO RSPtÈí¼þ
ÒѾÓÐ20È˻ظ´
ÓÃphonopy¼ÆËãÉù×ӯ׵ÄÎÊÌâ
ÒѾÓÐ16È˻ظ´
ÖØ½ðÇë½Ì²ÉÓÃ׼г½üËÆÇóÈÈÅòÕÍϵÊýµÄ·½·¨
ÒѾÓÐ16È˻ظ´
vasp¼ÆËãÉù×ÓÌØÐÔ¡¾ÒÑÍê½á¡¿
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿ÓÐÈËÓÃVASP5.2¼ÆËã¹ýÉù×ÓÆ×Âð£¿
ÒѾÓÐ8È˻ظ´
¼ÆËãSb2Te3µÄÉù×ÓɫɢÇúÏߣ¬Çë½ÌÓÃʲôÈí¼þºÏÊÊ,VASP+phonopyÔõôÑù
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿ÐÂÈË£¬Çë½ÌÔõÑù×öÁãµãÄÜУÕý£¿
ÒѾÓÐ17È˻ظ´
¡¾ÇóÖú¡¿Ôõô¼ÆËãÉù×Ó
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿µ¯ÐÔ²»Îȶ¨£¬Éù×Ó»áÎȶ¨Âð£¿
ÒѾÓÐ18È˻ظ´
¡¾ÇóÖú¡¿ËãÉù×ӯ׵ÄʱºòLO-TOÆ×³ö´í£¨vasp+fropho£©
ÒѾÓÐ8È˻ظ´
¡¾ÆäËû¡¿Ãâ·ÑÈí¼þѧϰ×ÊÁÏ´óÕ÷¼¯£¨abinit, pwscf, lammps, CPMD, XMD µÈµÈÃâ·ÑÈí¼þ£©
ÒѾÓÐ21È˻ظ´
¡¾ÆäËû¡¿vaspÏà¹Ø¼¼ÊõÓн±Õ÷¼¯£¡
ÒѾÓÐ35È˻ظ´
fulin
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1713.1
- É¢½ð: 91
- Ìû×Ó: 154
- ÔÚÏß: 98.8Сʱ
- ³æºÅ: 832930
- ×¢²á: 2009-08-23
- רҵ: ½ðÊô²ÄÁϵÄÁ¦Ñ§ÐÐΪ
|
°ïÎÒ·ÖÎöһϣº Download and install¶ Prepare the following Python libraries: Python and its header files numpy matplotlib python-lxml python-yaml In Ubuntu linux, they are installed by: % sudo aptitude install python-dev python-numpy \ python-matplotlib python-tk python-lxml python-yamlDownload the source code from: https://sourceforge.net/projects/phonopy/ . and extract it: % tar xvfz phonopy-0.7.0.tar.gzPut your phonopy directory into your PYTHONPATH in .bashrc etc, e.g.: export PYTHONPATH=~/phonopy-0.7.0/lib/pythonSet up C-libraries for python C-API and python codes. This can be done as follows: Run setup.py script: % python setup.py install --home=.The command phonopy is located in the bin directory (the name is changed from phonopy.py to phonopy.) You may be required to create the lib/python directory. ÆäÖеÚËIJ½Ôõô¸ã£¿ÎҺܲ»Ã÷°×£¡ÔÙ´ÎллÄ㣡 |
3Â¥2010-08-21 17:32:01
zzy870720z
ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)
- 1STÇ¿Ìû: 3
- Ó¦Öú: 47 (СѧÉú)
- ¹ó±ö: 9.05
- ½ð±Ò: 30914.3
- É¢½ð: 5613
- ºì»¨: 68
- ɳ·¢: 99
- Ìû×Ó: 12592
- ÔÚÏß: 23567.6Сʱ
- ³æºÅ: 745488
- ×¢²á: 2009-04-10
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
- ¹ÜϽ: ·Ö×ÓÄ£Äâ
¡ï
cenwanglai(½ð±Ò+1):ллÌṩÏßË÷ 2010-08-21 17:36:04
cenwanglai(½ð±Ò+1):ллÌṩÏßË÷ 2010-08-21 17:36:04
|
http://phonopy.sourceforge.net/install.html Õâ¸öÉÏÃæ²»ÊǺÜÃ÷È·µÄ˵³ö°²×°·½·¨ÁËÂ𣿠|

2Â¥2010-08-21 17:07:02
zzy870720z
ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)
- 1STÇ¿Ìû: 3
- Ó¦Öú: 47 (СѧÉú)
- ¹ó±ö: 9.05
- ½ð±Ò: 30914.3
- É¢½ð: 5613
- ºì»¨: 68
- ɳ·¢: 99
- Ìû×Ó: 12592
- ÔÚÏß: 23567.6Сʱ
- ³æºÅ: 745488
- ×¢²á: 2009-04-10
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔI:½á¹¹¡¢Á¦Ñ§ºÍ
- ¹ÜϽ: ·Ö×ÓÄ£Äâ

4Â¥2010-08-21 17:39:01
lono75
Ìú¸Ëľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 6963.1
- É¢½ð: 100
- ºì»¨: 2
- Ìû×Ó: 2433
- ÔÚÏß: 536.4Сʱ
- ³æºÅ: 932458
- ×¢²á: 2009-12-23
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+2):лл½¨Ò飬ÓиöÎÊÌâÏëÇë½Ì£¬ÎÒÃDZàÒëºÃpwscf¼ÆËãph×ÜÊÇÌáʾ´íÎ󣬲»ÖªµÀΪʲô£¬ºÃÏñÊÇÄÚ´æ²»×㣬²»¹ýµ¥ºË2GÒ»°ãÒ²¹»Á˰ɣ¬²»µ½50¸öÔ×Ó 2010-08-21 17:57:33
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+2):лл½¨Ò飬ÓиöÎÊÌâÏëÇë½Ì£¬ÎÒÃDZàÒëºÃpwscf¼ÆËãph×ÜÊÇÌáʾ´íÎ󣬲»ÖªµÀΪʲô£¬ºÃÏñÊÇÄÚ´æ²»×㣬²»¹ýµ¥ºË2GÒ»°ãÒ²¹»Á˰ɣ¬²»µ½50¸öÔ×Ó 2010-08-21 17:57:33
|
phononpy Èç¹ûÓõIJ»ÊÇubuntuϵͳ, ÊǺܲ»ÈÝÒ×°²×°µÄ. ËãÉù×ÓÓÃPWSCF or ABINIT. |

5Â¥2010-08-21 17:47:26









»Ø¸´´ËÂ¥