²é¿´: 16424  |  »Ø¸´: 314

cuicui2397

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ëͺ컨һ¶ä
ǰ±²ÄãºÃ£¬ÓÉÓÚҪѧϰµÚÒ»ÐÔÔ­Àí£¬Ö®Ç°Ò»Ö±ÔÚѧϰmsÕâ¸öÈí¼þ£¬ÏÖÔÚÒª°²×°vaspÈí¼þ£¬ÓÉÓÚ¶Ôlinux²»ÊìϤ£¬Éí±ßÓÖûÓÐÄܰïÉÏæµÄ£¬ËùÒÔ¶ÔÓÚvasp°²×°ºÜÊÇÍ·ÌÛ£¬²éÁ˺ܶలװ½Ì³Ì£¬ÓÉÓÚϵͳ°æ±¾²»Í¬ÒÔ¼°ËùÑ¡ÓõĿ⣬Èí¼þ²»Í¬£¬¸ãÁË¿ìÁ½ÖÜÁË£¬Ò²Ã»¸ã¶¨£¬Çó°ïÖú°¡£¡ÎÒÓõÄÊÇubuntu11.10ϵͳ£¬l_fcompxe_2013.1.117.tgz£¬mpich2£¬vasp5.2£¬ÓÉÓÚµçÄÔÉÏ»¹°²×°ÓÐlammpsÈí¼þ£¬ËùÒÔÒѾ­°²×°ÁËmpich2ºÍfftw¡£Çó°ïÖú°¡£¡Ð»Ð»£¡
251Â¥2013-09-20 11:25:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
251Â¥: Originally posted by cuicui2397 at 2013-09-20 11:25:37
ǰ±²ÄãºÃ£¬ÓÉÓÚҪѧϰµÚÒ»ÐÔÔ­Àí£¬Ö®Ç°Ò»Ö±ÔÚѧϰmsÕâ¸öÈí¼þ£¬ÏÖÔÚÒª°²×°vaspÈí¼þ£¬ÓÉÓÚ¶Ôlinux²»ÊìϤ£¬Éí±ßÓÖûÓÐÄܰïÉÏæµÄ£¬ËùÒÔ¶ÔÓÚvasp°²×°ºÜÊÇÍ·ÌÛ£¬²éÁ˺ܶలװ½Ì³Ì£¬ÓÉÓÚϵͳ°æ±¾²»Í¬ÒÔ¼°ËùÑ¡ÓõĿ⣬Èí¼þ ...

ÄãµÃ˵˵ÎÊÌ⣬ÊÇʲô£¿

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
252Â¥2013-09-21 00:41:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cuicui2397

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ëͺ컨һ¶ä
ÒýÓûØÌû:
252Â¥: Originally posted by gavinliu7390 at 2013-09-21 00:41:25
ÄãµÃ˵˵ÎÊÌ⣬ÊÇʲô£¿...

ºÇºÇ£¬ÎÒ×Ô¼º¶¼×°µÄÏ¡ÀïºýÍ¿µÄ£¬ÎҼǵð²×°intelµÄl_fcompxe_2013.1.117.tgz(ÄÚº¬±àÒëÆ÷ºÍÊýѧ¿â£©Ê±£¬ÌáʾÓÐʲôÎÊÌâû½â¾ö£¬ÎÒҲû¹Ü£¬Ö±½ÓĬÈϵÄ·¾¶£¬Ìáʾ°²×°done£¬ÓÉÓÚʦÐÖ֮ǰװÓÐmpich2£¬ÎÒ¾Íûװ£¬ÎҾͿªÊ¼×°vasp£¬ÔÚ¸ÄmakefileÎļþʱ£¬Ò²¸ÄµÃÏ¡ÀïºýÍ¿µÄ£¬make²»¹ýÈ¥¡£Çó°ïæ°¡£¡×Ô¼ºÕæÊDzËÄñһö£¬ÍûÏêϸָµ¼Ò»Ï¡£
253Â¥2013-09-21 09:32:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ñô¹âµÄÓ°×Ó

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Ö÷£¬ÎÒÏëÎÊÒ»ÏÂÎÄÏ×ÖÐAll these parameters ensure the numerical errors in the calculated defect formation
energies less than 20 meVÕâ¾ä»°µÄÊÇÖ¸EDIFFÉèÖõÈÓÚ20mev£¬¿ÉÎÒÉèÖóÉEDIFF=1E-04ev£¬Õâ¸ö¶ÔÎҵĽá¹ûÓ°Ïì´óÂð£¿
254Â¥2013-10-31 15:37:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ñô¹âµÄÓ°×Ó

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
±È½Ï²»Í¬ÌåϵµÄÐγÉÄÜ£¬Ñ¡ÔñÒ»¸ö×îÎȶ¨µÄ¹¹ÐÍʱ£¬ÓÐÒ»¸öËã²»³öÀ´£¬ÎÒÄܲ»ÄܸıäijËüµÄһЩ²ÎÊý£¬ÕâÑù»áÓ°Ïì±È½ÏµÄ½á¹ûÂð£¿EDIFF²ÎÊýÖµ¸Ä±äµÄ»°»áÓ°Ïì½á¹ûÂð£¿
255Â¥2013-10-31 15:41:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
255Â¥: Originally posted by Ñô¹âµÄÓ°×Ó at 2013-10-31 15:41:11
±È½Ï²»Í¬ÌåϵµÄÐγÉÄÜ£¬Ñ¡ÔñÒ»¸ö×îÎȶ¨µÄ¹¹ÐÍʱ£¬ÓÐÒ»¸öËã²»³öÀ´£¬ÎÒÄܲ»ÄܸıäijËüµÄһЩ²ÎÊý£¬ÕâÑù»áÓ°Ïì±È½ÏµÄ½á¹ûÂð£¿EDIFF²ÎÊýÖµ¸Ä±äµÄ»°»áÓ°Ïì½á¹ûÂð£¿

Ò»°ãÓ°Ïì²»´ó¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
256Â¥2013-11-03 09:44:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

csuliutao

Òø³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Ö÷£¬VASPÓõÄʱºò£¬ÈçºÎд´úÂ룬¶øÇÒдµÄʱºòÓÐÊ²Ã´ÌØ±ðҪעÒâµÄ
257Â¥2013-11-09 08:50:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
257Â¥: Originally posted by csuliutao at 2013-11-09 08:50:33
Â¥Ö÷£¬VASPÓõÄʱºò£¬ÈçºÎд´úÂ룬¶øÇÒдµÄʱºòÓÐÊ²Ã´ÌØ±ðҪעÒâµÄ

²»Ã÷°×¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
258Â¥2013-11-09 10:51:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

csuliutao

Òø³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Ëͺ컨һ¶ä
ÇëÎÊÏÂÂ¥Ö÷£¬ÔÚ½øÐнṹÓÅ»¯Ê±£¬µÃµ½´íÎó˵Ã÷£¬²»ÕýÈ·µÄ½áβÔõô½â¾ö£¬ÈçÏÂ

#!/bin/sh
#PBS -N Si
#PBS -q csupublic
#PBS -l nodes=1:ppn=4
# Change into the working directory
cd $PBS_O_WORKDIR
# Calculate the number of processors
NP=`wc -l < $PBS_NODEFILE`
date > output
echo $PBS_O_WORKDIR >>output
echo ${NP} >>output
cat ${PBS_NODEFILE} >>output
vasp_exe=/public/software/qchem/vasp/vasp4.6.35-ompi-amd64
MPIUSE="mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,openib,sm -bind-to-core ${vasp_exe}"


for i in 3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3;do
cat>POSCAR<<!
fcc:
    $i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
  1
cartesian
0 0 0


echo "a=$i";$bin
E='tail -1 OSZICAR';echo $i $E>>SUMMARY.fcc
done
cat SUMMARY.fcc
259Â¥2013-12-19 14:17:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¾óÇ¿µÄСÎóæ

Í­³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¶Ô½ðÊôTi¦ØÏ൥ÖÊHCPµãÕó³£Êý£¬aºÍc½øÐÐÓÅ»¯Ê±£¬Óöµ½ÁËÎÊÌ⣬¼¸Ì춼ûÓеõ½½â¾ö¡£ÏÖÔÚ°ÑÎÊÌâ·Ö½âΪÁ½¸ö¾ßÌåÎÊÌ⣬µÚÒ»¸öÎÊÌ⣺ÊäÈëÎļþ¹Ø¼ü´ÊÐèÒª×öʲô²»Ò»ÑùµÄÉèÖ㿵ڶþÎÊÌ⣺½Å±¾ÎļþÔõôд£¬ÎÒдµÄÊÇ·ñÕýÈ·£¿Ï£ÍûÂ¥Ö÷Ìṩָµ¼
¡¾ÆäËû¡¿ÔÚÏß´ðÒÉ:VASPµÄÎÊÌâ
1.jpg


¡¾ÆäËû¡¿ÔÚÏß´ðÒÉ:VASPµÄÎÊÌâ-1
2.jpg

×ÔÖÆÁ¦£¬´´ÔìÁ¦£¬Ðж¯Á¦£¬ÈýÁ¦³¬Èº£¬²ÅÄÜ׿Խ¡£
260Â¥2014-02-26 19:06:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gavinliu7390 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Сľ³æÃ»ÂäÁË£¬³ýÁËÆíµ»Ìû×Ó£¬¼¸ºõ¿´²»µ½ÓмÛÖµµÄÌû×Ó +14 botar 2026-07-14 15/750 2026-07-19 00:15 by beefly
[»ù½ðÉêÇë] ÃæÉϵÄË®ºÜÉî +13 ²¼²¼ºÍÒ»¶þ 2026-07-18 18/900 2026-07-18 20:37 by ÈÕÔÂÌìµØ
[»ù½ðÉêÇë] ¹úÉç¿ÆÍ¨Ñ¶ÆÀÉó +4 DZˮ¹Ú¾ü123 2026-07-18 5/250 2026-07-18 19:58 by chenmodeyu
[»ù½ðÉêÇë] 5¸ö%2F£¬·Ç¹Ì¶¨¶Î22¸ö×Öĸ +8 jaasxulu 2026-07-15 9/450 2026-07-18 17:40 by dxcgbm
[»ù½ðÉêÇë] ÉúÃü¿ÚC13ÃæÉÏ»áÆÀʱ¼ä +7 luckinging 2026-07-14 11/550 2026-07-17 20:43 by ³æ²·1988
[½Ìʦ֮¼Ò] ÄÚÐÄØÑ·¦ +16 Ë®±ùÔÂÔÂÒ°Íà 2026-07-12 16/800 2026-07-17 19:25 by otani
[»ù½ðÉêÇë] ÉúÃü¿ÚÃæÉÏ»áÆÀ½áÊøÁËÂð´ó¼ÒÓÐÖªµÀ½á¹ûÂð£¿ÏÖÔÚ»¹Ã»Óнá¹ûÕý³£²»£¿ +6 ±ÌË®00 2026-07-16 9/450 2026-07-17 15:21 by jaasxulu
[ÂÛÎÄͶ¸å] ͶӢÎÄÆÚ¿¯ÈçºÎ²éÖØ 10+5 ²»ÖªµÀȡʲôÃû× 2026-07-15 6/300 2026-07-17 09:07 by bobvan
[»ù½ðÉêÇë] ²»ÒªÔÙÊý¹ú×ÔÈ»ÉêÇëÊéµÄ filecode µÄ·Ö¸ô·û¸öÊýÁË +14 sadpencil 2026-07-12 21/1050 2026-07-17 00:15 by wangze12014
[Óлú½»Á÷] ²®°·Éϼ׻ùÇóÖú 100+4 002tmumu 2026-07-14 7/350 2026-07-16 19:47 by 002tmumu
[ÂÛÎÄͶ¸å] ¿ç³ö°æÉçÉÌͶ¸å 20+5 ÄߺÃ520 2026-07-13 5/250 2026-07-16 17:24 by ÎÞÊÓ¾üÍÅ
[»ù½ðÉêÇë] ÉúÉúÃüѧ²¿»áÆÀ +4 wuke100666 2026-07-15 4/200 2026-07-16 00:12 by À²À²Ð¡ÄÝ×Ó
[»ù½ðÉêÇë] H¿Ú£¬ÃæÉÏ£¬Ê±¼ä´Á7ÔÂ7ÈÕ¡£ +3 plumage5 2026-07-15 3/150 2026-07-15 21:06 by 6543yes
[»ù½ðÉêÇë] »áÆÀ +5 ÎÞÃûÕßµÇɽ 2026-07-15 5/250 2026-07-15 18:15 by ¸Ü¾ÍÊÇÄã¶Ô
[»ù½ðÉêÇë] E¿Ú»áÆÀ +11 ²¼²¼ºÍÒ»¶þ 2026-07-13 13/650 2026-07-15 16:34 by Kittylucky
[»ù½ðÉêÇë] E¿ÚÇàC»áÆÀ½áÊøÁËÂ𣿠40+3 ССÊ鳿c 2026-07-14 9/450 2026-07-15 16:04 by °²¾²µÄÖªÁË
[ÂÛÎÄͶ¸å] ũҵ»úеѧ±¨Í¶¸åÖÜÆÚ +3 G0DLIN 2026-07-14 7/350 2026-07-15 09:26 by xs74101122
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÃæÉÏD¿ÚÆíµ» +4 monkeynana 2026-07-14 4/200 2026-07-15 09:14 by °×Ë®Öó
[»ù½ðÉêÇë] ûÊÕµ½ÏûÏ¢£¬ÔÙ´ÎÅãÅÜ +3 Ìì¿ÕÐdz½fly 2026-07-14 3/150 2026-07-14 19:14 by 6543yes
[»ù½ðÉêÇë] Ã÷ÌìE¿ÚÃæÉÏ»áÆÀ +8 ²¼²¼ºÍÒ»¶þ 2026-07-12 9/450 2026-07-13 22:59 by QTSorange
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û