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weiwei128金虫 (小有名气)
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[求助]
分子动力学计算求助
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版友们好，我尝试用MD实现模拟退火，计算体系结构变化。遇到了些问题，提示如下： ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | VASP found 315 degrees of freedom | | the temperature will equal 2*E(kin)/ (degrees of freedom) | | this differs from previous releases, where T was 2*E(kin)/(3 NIONS). | | The new definition is more consistent | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small | | please check the nearest neigbor list in the OUTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup WARNING: wrap around errors must be expected FFT: planning ... 1 reading WAVECAR LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 LAPACK: Routine ZPOTRF failed! 2 请问这种情况是我的vasp没编译好，还是INCAR的问题？谢谢大家，我的INCAR如下： NWRITE = 1 PREC = L ISTART = 0 ICHARG = 2 # ISPIN = 2 # MAGMOM = 102*1 1*3 2*1 # LNONCOLLINEAR = F # LSORBIT = F # INIWAV = 1 # LASPH = F # METAGGA= F # Electronic Relaxation 1 ENCUT = 400.0 eV # ENINI = 400.0 NELM = 60 NELMIN= 4 NELMDL= -4 EDIFF = 1E-5 LREAL = On # LCOMPAT= F # LREAL_COMPAT= F # GGA_COMPAT = T # VOSKOWN= 1 # ROPT = 0.00000 0.00000 0.0 # NBANDS = 128 # IALGO = 38 # GGA=91 ALGO = F # LDIAG = T # PAW control tag, page 80 LMAXPAW = 0 LMAXMIX = 4 # ENAUG = 605.4 eV ADDGRID = T # Ionic relaxation EDIFFG = -0.04 NSW = 400 NBLOCK = 1 KBLOCK = 100 IBRION = 0 ISIF = 0 POTIM = 2 TEBEG = 297; TEEND = 500; SMASS = -1 # PSTRESS= 0.0 #PC function APACO=10 #NPACO=200 # POMASS = 52.00 65.39 16.00 # ZVAL = 6.00 12.00 6.00 # RWIGS = 1.00 1.00 1.00 # NUPDOWN= 0 #for AFM? DOS related values: # EMIN = -10.00 # EMAX = 15 # NEDOS = 800 ISMEAR = 0 SIGMA = 0.2 # Mixing tag page 73 on manual # IMIX = 4 # AMIX = 0.20 BMIX = 2 # # AMIX_MAG = 0.8 # BMIX_MAG = 0.0001 MAXMIX= 50 # AMIN = 0.10 # WC = 1000 # INIMIX= 1 # MIXPRE= 1 # Write flags LWAVE = F LCHARG = F # LORBIT = 12 # LVTOT = F # LELF = F # Monopole, Dipole and Quadruole corr # NELECT = 636.0000 # IDIPOL = 4 # LDIPOL = F # L(S)DA+U tag # LDAU = T # LDAUTYPE = 2 # LDAUL = 2 -1 -1 # LDAUU = 2.0 0.0 0 # LDAUJ = 0.5 0.0 0 # LDAUPRINT = 2 #LDAUL LDAUU LDAUJ must be set for eve # Parallel parameter LPLANE = .TRUE NPAR = 4 ISYM = 0 |
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jsheng5059
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skplin
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