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ÈçÌ⣬ºÚÁ×ÔÚ×ö6x6µÄÄÉÃ×´ø£¬½ØÈ¡armchair´ø¿í8£¬INCARÄÚÈÝÈçÏ SYSTEM=P-8armchair ENCUT=500 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.05 EDIFFG=-0.01 ISIF=3 NSW=100 IBRION=2 POTIM=0.5 PREC=High POSCAR found type information on POSCAR P POSCAR found : 1 types and 64 ions ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) |
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2Â¥2015-08-12 21:15:08
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3Â¥2015-08-12 22:59:48
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