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gunther

½ð³æ (³õÈëÎÄ̳)

[ÇóÖú] ubuntuÔËÐÐvasp5.3.3³ö´í

´ó¼ÒºÃ£¬ÎÒµÄϵͳÊÇ64λubuntu£¬cpuÊÇi5-3470£¨ËĺËËÄỊ̈߳©£¬ÄÚ´æ8G£¬°²×°µÄÊDz¢ÐеÄvasp5.3.3£¬µÍ¾«¶È¿ÉÒÔÕý³£¼ÆË㣬µ«ÊǸ߾«¶ÈʱvaspÔËÐÐÊ®Ãë×óÓÒµÄʱºò¾Í±»ubuntuɱÁË£¬ÕâʱºòÄÚ´æ×ÜÕ¼ÓÃÊÇ30%¶àÒ»µã¡£ÎÒµÄINCARÈçÏ£º
PREC = Accurate
ENCUT = 900
KGAMA = T
KSPACING = 0.5
EDIFF = 1e-5
IBRION = 2
ISIF = 3
NSW = 80
ISMEAR = 0 ; SIGMA = 0.05
POTIM = 0.05
LWAVE = FALSE
LCHARG = FALSE
PSTRESS = 500
EDIFFG = 1e-4
NPAR = 2
NCOR = 2
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entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
rank 3 in job 17  ubuntu_46776   caused collective abort of all ranks
  exit status of rank 3: killed by signal 9
rank 1 in job 17  ubuntu_46776   caused collective abort of all ranks
  exit status of rank 1: killed by signal 9
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ulimit -c unlimited
ulimit -d unlimited
ulimit -m unlimited
ulimit -t unlimited
ulimit -v unlimited
ulimit -s unlimited
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chuanghua304

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-12-13 10:17:20
gunther: ½ð±Ò+8, ¡ï¡ï¡ïºÜÓаïÖú, ллÈÈÐĻظ´ 2013-12-14 18:29:25
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6Â¥2013-12-11 09:14:38
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emilyoyang

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-12-13 10:16:59
ÄãËãµÄʲôÌåϵ°¡£¬¶àÉÙÔ­×Ó£¬ENCUT = 900²»ÓÃÕâô¿äÕŰɣ¡
ENCUT¼õÒ»°ëÊÔÊÔ°É
2Â¥2013-12-10 10:59:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gunther

½ð³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by emilyoyang at 2013-12-10 10:59:55
ÄãËãµÄʲôÌåϵ°¡£¬¶àÉÙÔ­×Ó£¬ENCUT = 900²»ÓÃÕâô¿äÕŰɣ¡
ENCUT¼õÒ»°ëÊÔÊÔ°É

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3Â¥2013-12-10 16:21:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chuanghua304

½û³æ (Ö°Òµ×÷¼Ò)

¡ï
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sunyang1988: ½ð±Ò+1, ϵÚÀЩ½»Á÷ 2013-12-13 10:17:10
±¾ÌûÄÚÈݱ»ÆÁ±Î

4Â¥2013-12-10 18:52:25
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