| 查看: 714 | 回复: 0 | ||
| 【悬赏金币】回答本帖问题，作者guiqh将赠送您 20 个金币 | ||
[求助]
用VASP对晶体结构进行优化，生成了fort.1和fort8两个文件
|
||
|
用VASP对晶体结构进行优化，生成了fort.1和fort8两个文件 fort.1文件是一个压缩包，里面内容为 writing wavefunctions LOOP+: cpu time 4.3866: real time 4.3906 4ORBIT: cpu time 0.0000: real time 0.0000 BZINTS: Fermi energy: 0.769079; 64.000000 electrons Band energy:-0.423878E+03; BLOECHL correction: 0.000000 total amount of memory used by VASP MPI-rank0 32647. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 642. kBytes fftplans : 539. kBytes grid : 951. kBytes one-center: 9. kBytes wavefun : 506. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6.054 User time (sec): 5.966 System time (sec): 0.088 Elapsed time (sec): 6.322 Maximum memory used (kb): 109040. Average memory used (kb): 0. Minor page faults: 8216 Major page faults: 0 Voluntary context switches: 129 fort.8文件内容为 reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 4.3860: real time 4.3907 4ORBIT: cpu time 0.0000: real time 0.0000 BZINTS: Fermi energy: 0.769079; 64.000000 electrons Band energy:-0.423878E+03; BLOECHL correction: 0.000000 total amount of memory used by VASP MPI-rank0 32720. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 649. kBytes fftplans : 567. kBytes grid : 983. kBytes one-center: 9. kBytes wavefun : 512. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6.065 User time (sec): 5.825 System time (sec): 0.240 Elapsed time (sec): 6.332 Maximum memory used (kb): 116160. Average memory used (kb): 0. Minor page faults: 9153 Major page faults: 0 Voluntary context switches: 190 计算得到的OUTCAR文件 FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -92.71866629 eV energy without entropy= -92.71866629 energy(sigma->0) = -92.71866629 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0188: real time 0.0191 推算发现是IBRION=2时变会出现这个问题，用IBRION=1计算会自动终止，IBRION=其他的时候就能正常计算，请问应该如何解决这个问题？ |
回复此楼» 猜你喜欢
UJN物理学专业调剂
已经有12人回复
-
北京纳米能源与系统研究所王中林院士/曹南颖研究员课题组招收2026硕士研究生1名
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有165人回复
-
山西大同大学物理学硕士研究生招收调剂生
已经有0人回复
-
[调剂信息]211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
［调剂信息］211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
[调剂信息]211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
一志愿物理所凝聚态物理352求调剂
已经有0人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有2人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有0人回复
