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µ±Ô×ÓÊýºÜ¶àʱ£¬Í¬ÑùÌåϵ£¬vasp5.2.2»òÕßvasp4.6.38¼ÆËã²»³öÎÊÌ⣬vasp5.3.2¼ÆËã»áÓöµ½´óÄÚ´æµ¼Ö½ڵãdown»ò¶Î´íÎó¡£ ÔÒòÊÇvasp5.3.2ÔÚµÚÒ»¸öÀë×Ó²½Ö®ºó£¬µ±ALGO/=ALLµÄÇé¿öÏ£¬»á×Ô×÷Ö÷ÕŵÄÖØÐÂÉú³ÉÒ»ÏÂWAVE£¬¶øÔÚvasp5.2.2ÀïÊÇûÓеġ£ ½â¾ö°ì·¨£º £¨½öÕë¶Ôvasp5.3.2£¬ÆäËû°æ±¾Ã»ÓвâÊÔ£© main.F 2636ÐпªÊ¼ °ÑÒÔÏÂÄÚÈÝÖÐÉæ¼° IF (.NOT.INFO%LONESW) THEN **** ENDIF µÄ ×¢Ê͵ô! IF (NSTEP==1) THEN ! IF (.NOT.INFO%LONESW) THEN ! CALL ALLOCW(WDES,W_F,WTMP,WTMP) ! CALL ALLOCW(WDES,W_G,WTMP,WTMP) ! DEALLOCATE(CHAM, CHF) ! ALLOCATE(CHAM(WDES%NB_TOT,WDES%NB_TOT,WDES%NKPTS,WDES%ISPIN), & ! CHF (WDES%NB_TOT,WDES%NB_TOT,WDES%NKPTS,WDES%ISPIN)) !! ! setup for scf subspace rotation !! INFO%LONESW=.TRUE. !! CALL SETUP_SUBROT_SCF(INFO,WDES,LATT_CUR,GRID,GRIDC,GRID_SOFT,SOFT_TO_C,IO%IU0,IO%IU5,IO%IU6) !! INFO%LONESW=.FALSE. ! ENDIF CALL PEAD_ELMIN( & HAMILTONIAN,KINEDEN, & P,WDES,NONLR_S,NONL_S,W,W_F,W_G,LATT_CUR,LATT_INI, & T_INFO,DYN,INFO,IO,MIX,KPOINTS,SYMM,GRID,GRID_SOFT, & GRIDC,GRIDB,GRIDUS,C_TO_US,B_TO_C,SOFT_TO_C,E, & CHTOT,CHTOTL,DENCOR,CVTOT,CSTRF, & CDIJ,CQIJ,CRHODE,N_MIX_PAW,RHOLM,RHOLM_LAST, & CHDEN,SV,DOS,DOSI,CHF,CHAM,ECONV, & NSTEP,LMDIM,IRDMAX,NEDOS, & TOTEN,EFERMI,LDIMP,LMDIMP) ! IF (.NOT.INFO%LONESW) THEN ! CALL DEALLOCW(W_F) ! CALL DEALLOCW(W_G) ! DEALLOCATE(CHAM, CHF) ! ALLOCATE(CHAM(1,1,1,1),CHF (1,1,1,1)) ! ENDIF ENDIF PEAD_ELMIN ˵Ã÷£º ! This subroutine is called from main.F and takes care of one or all ! of the following: ! ! ) calculate the macroscopic dipole moment in the cell ! ) calculate the SCF and/or non-SCF response to an electric ! field specified through EFIELD_PEAD in the INCAR file ! ) calculate the dielectric tensor excluding and/or ! including local field effects ÒÔÉÏ×¢Êͺ󣬽ö»áÓ°ÏìÈçÉÏÁ¿µÄ¼ÆË㣬ÆäËüÁ¿²»Ó°Ïì¡£ ²¹³ä˵Ã÷£º vasp5.3.2Õâ¸öÎÊÌ⣬ÓÃÒÔÍùÍøÉÏ˵µÄ ÔÚFFLAGS Ñ¡ÏîµÄ¸³ÖµÖÐÔö¼Ó -heap-arrays 64 ÔËÐеÄʱºò¼Ó ulimit -s unlimited »»ÓÃpgi+acml ¶¼ÊÇÎÞ·¨½â¾öµÄ¡£ [ Last edited by y1ding on 2012-11-30 at 21:17 ] |
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y1ding
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