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VASP计算elastic constants报错
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vasp新手一枚，计算Cr的elastic constants。由于Cr在低于常温时为反铁磁材料，因此事先计算出了磁矩并设置ISPIN=2 INCAR： System : RDX Starting parameters for this run: NWRITE = 2 write-flag ISTART = 0 job : 0-new, 1-cont, 2-samecut #if WAVECAR exists 1 else 0 ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const INIWAV = 1 electr: 0-lowe 1-rand 2-diag Electronic Relaxation: ENCUT = 400.00 eV EDIFF = 1.0E-6 energy stopping-criterion for ELM (defult E-04) EDIFFG = -0.001 force (eV/A) stopping-criterion for geometry steps PREC = A Accurate low | medium | high | Accurate LREAL = F real-space projection (.FALSE., .TRUE., On, Auto) IALGO = 48 algorithm (8=CG for small, 48=RMM for big systems) ISPIN = 2 MAGMOM = 1.086 -1.086 LORBIT = 11 ## NBANDS = 40 Ionic Relaxation: NSW = 50 max number of geometry steps IBRION = 6 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD ISIF = 3 (1:force=y stress=y ions=n shape=n volume=y) ###ISYM = 2 (1-use symmetry, 0-no symmetry) POTIM = 0.015 initial time step for geo-opt (increase for soft sys) NELMIN = 4 (for instance MD, or ionic relaxation set to 4-8) #NELMDL = -12 (if ISTART=0, INIWAV=1, and IALGO=48 (VASP.4.4) ) MAXMIX = 60 #SMASS = 0.5 # damped MD # DOS related values: NEDOS = 300 ISMEAR = 1 SIGMA = 0.1 LVDW=.TRUE. NFREE=2 #NFREE=4 # Parallelization flags: NSIM=1 LPLANE=.TRUE. # saving CHGCAR and WAVECAR LWAVE=.FALSE. LCHARG=.FALSE. LELF=.FALSE. POSCAR： Cr 1.00000000000000000 2.8608306485913984 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8608306485913984 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8608306485913984 Cr 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 KPOINTS： Automatic mesh generation 0 Gamma centered 24 24 24 0.0 0.0 0.0 计算到中途时报错：VERY BAD NEWS! internal error in subroutine IBZKPT: 随后将IBZKPT复制成KPOINTS并重新计算。计算到中途时再次被中止。log文件显示如下： vasp: /bgsys/source/srcV1R2M2.15270/comm/sys/buildtools/pami/algorithms/protocols/tspcoll/Collective.h:327: xlpgas::Collective<T_NI>* xlpgas::CollectiveManager<T_NI>::allocate(xlpgas::Team*, xlpgas::CollectiveKind, int, void*, T_NI*) [with CollDefs = xlpgas::base_coll_defs<PAMI:: 检查OSZICAR文件发现，dE无法收敛至1.0E-6以下。 另外，如果设置ISPIN=1，仅仅计算无反磁性条件下Cr的elastic constants，那么可以顺利运行并得出结果。请问高手，问题怎么解决？谢谢！ |
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