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    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

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[ Last edited by y1ding on 2012-11-30 at 21:17 ]
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emilyoyang

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SF ,   not bad~~~
you can give Georg Kresse an email on this problem and your solution~~~
2Â¥2012-12-01 09:19:17
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3Â¥2012-12-02 11:26:48
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ÇëÎÊÂ¥Ö÷±àÒë5.3µÄʱºòÓõÄÊÇgotoblas2Âð£¬ÎÒµÄgotoblas2×ÜÊDZàÒë²»¹ýÈ¥
4Â¥2012-12-02 11:52:27
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ÒýÓûØÌû:
4Â¥: Originally posted by liliangfang at 2012-12-02 11:52:27
ÇëÎÊÂ¥Ö÷±àÒë5.3µÄʱºòÓõÄÊÇgotoblas2Âð£¬ÎÒµÄgotoblas2×ÜÊDZàÒë²»¹ýÈ¥

openmpi ifort9.1 gotoblas2 ±àÒë
5Â¥2012-12-02 22:22:23
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ÒýÓûØÌû:
5Â¥: Originally posted by y1ding at 2012-12-02 22:22:23
openmpi ifort9.1 gotoblas2 ±àÒë...

ÎÒ×òÌìÊÔÁ˼¸´Î£¬ gotoblas2 ±àÒë²»¹ýÈ¥£¬¹ýÈ¥µ½vaspÕâ²½¾ÍÓÐÎÊÌ⣬Çë½ÌÄãµÄ gotoblas2µÄmakefile.rule¡£Ð»Ð»
6Â¥2012-12-03 08:36:18
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ÒýÓûØÌû:
6Â¥: Originally posted by liliangfang at 2012-12-03 08:36:18
ÎÒ×òÌìÊÔÁ˼¸´Î£¬ gotoblas2 ±àÒë²»¹ýÈ¥£¬¹ýÈ¥µ½vaspÕâ²½¾ÍÓÐÎÊÌ⣬Çë½ÌÄãµÄ gotoblas2µÄmakefile.rule¡£Ð»Ð»...

gotoblasÊǼ¯ÈºÉϹÜÀíÔ±×°µÄ£¬ÎÒÒ²Äò»µ½makefile.rule£¬²»ºÃÒâ˼¡£
7Â¥2012-12-03 21:28:06
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Physicser

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8Â¥2013-05-22 17:17:30
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ApolloYang

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ÎÒ³¢ÊÔÁËvasp.5.2.11 ÕâÑùµÄ·½·¨Ðв»Í¨ Bad Luck¡£
ÎÒµÄÌû×Ó http://muchong.com/bbs/viewthread.php?tid=5873476  ¡°VASP ¼ÆËãµÄÒ»¸ö¼¬ÊÖµÄÄÑÌâ ¡±
9Â¥2013-05-22 22:19:29
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ÒýÓûØÌû:
9Â¥: Originally posted by ApolloYang at 2013-05-22 22:19:29
ÎÒ³¢ÊÔÁËvasp.5.2.11 ÕâÑùµÄ·½·¨Ðв»Í¨ Bad Luck¡£
ÎÒµÄÌû×Ó http://muchong.com/bbs/viewthread.php?tid=5873476  ¡°VASP ¼ÆËãµÄÒ»¸ö¼¬ÊÖµÄÄÑÌâ ¡±

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