SS-NEB (VC-NEB)计算时,需要LNEBCELL = T, ISIF=3, IOPT=3 POSCAT在0x文件夹下,外部只需要INCAR, KPOINTS, POTCAR和提交任务脚本 Generally a primaryINCARfile must be located in the root directory. Most of the other files, includingKPOINTS,POTCAR,POSCARcan either reside in the subdirectories (na...
最近在学习vasp NEB计算，总结了一点东西，分享出来，希望对大家有点用处，如果真的有用，大家就回复一...
SOC得到了vasp,得到了mvvasvaspvasp.MPI.SOC.nebMAE (磁各向异性能) -非共线磁矩计算系统=Fe/gral real=自动ALGO=FastIALGO=48ISYM=0ISTART=1ICHARG=11ENCUT=500NPAR=2ISMEAR=0; SIGMA=0.2GGA=91; VOSKOWN=1GGA_COMPAT=.FALSE。ISPIN=2#MAGMOM=1*5 2*0 1*4LORBIT=11LNONCOLLINEAR=.TRUELSORBIT=....
forrtl: Input/output error forrtl: severe (38): error during write, unit 20, file /vol-th/...
LNEBCELL = .FALSE., Flag to turn on SS-NEB. Used with ISIF=3 and IOPT=3. Band Structure Calculations: PBE functional Step 1: Perform a relaxation calculation first Step 2: Perform a large enough k-point single point calculation and save WAVECAR and CHGCAR Step 3: Perform a non-SCF...
nebmovie nebresults.pl nebspline.pl nebtar nebtarall nebvtst.py node.sh posdiff.py rmall start_freq_job.sh stdoutput.pl sub tmp.py vas2cif.pl vas2gjf.py vas2xyz.py xdat2xyz.pl xyzmerge.py Latest commit Sky 2015-5-27 May 27, 2015 ...
如果路径完全乱掉，不是你基态有问题，就是路径没找对。我现在刚开始用NEB计算，只会用nebmake.pl产生...
最近用vasp在优化一个大体系，nsw设置为100，在达到100步后，未收敛，想继续优化，然后我把CONTCAR cp ...
inter_neb_incar3.calcimg.py inter_soc.sh kit_1_BSpath.sh koopmans_0_perfectcell-noFreysoldtCorr.py koopmans_1_generate_freysoldt-folder_run-sx.py koopmans_2_all-potentials-in-same-direc.sh koopmans_3_potential_alignment_get_paraC_value.py ...
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