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[求助]
用VASP对晶体结构进行优化，生成了fort.1和fort8两个文件
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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？ |
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