Thank you very much for your nice comment, Blaha and Gavin :) Can I have some more questions...? (about ALM)
================================================== [case.almblm] IF(MODUS.EQ.'ALM ') then WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname write(24,*) jatom,nemin,nemax,' jatom,nemin,nemax' endif ...... IF(MODUS.EQ.'ALM ') then WRITE(24,*) mu,' ATOM' DO NUM=NEMIN,NEMAX write(24,*) num,WEIGHT(NUM),' NUM, weight' INDEX=0 DO L=0,LMAX2 DO M=-l,l INDEX=INDEX+1 write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3) ENDDO ENDDO ENDDO ENDIF (For example,) K-POINT: 0.0000000000 0.0000000000 0.0000000000 131 15 1 1 1 8 jatom,nemin,nemax 1 ATOM 1 2.000000000004000E-003 NUM, weight 0 0 1 -0.20737529E-01 0.00000000E+00 0.64788407E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.98289498E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 -1 2 0.61826384E-15 0.13469406E-14 0.30619678E-14 0.46399003E-14 0.00000000E+00 0.00000000E+00 -0.22199147E-14 -0.34088473E-14 0.00000000E+00 0.00000000E+00 1 0 3 0.00000000E+00 0.45633303E-15 0.00000000E+00 0.57181360E-15 0.00000000E+00 0.00000000E+00 0.00000000E+00 -0.44029052E-15 0.00000000E+00 0.00000000E+00 1 1 4 0.61826384E-15 -0.13469406E-14 0.30619678E-14 -0.46399003E-14 0.00000000E+00 0.00000000E+00 -0.22199147E-14 0.34088473E-14 0.00000000E+00 0.00000000E+00 ...... ================================================== [case.radwf] IF(MODUS.EQ.'ALM ') then write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom) do l=0,lmax2 write(23,*) l if (l.le.lomax) then write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), & a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), & a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom)) else write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), & jrj=1,jri(jatom)) endif enddo endif (For example,) 1 781 0.0000500000 0.0136781479 2.1500000000 0 0.9481208536E-03 -0.1049741009E-01 -0.3729211603E-04 0.4128910716E-03 0.0000000000E+00 0.0000000000E+00 0.1206062999E-02 -0.1335329547E-01 0.0000000000E+00 0.0000000000E+00 0.9610079736E-03 -0.1064009378E-01 -0.3779900075E-04 0.4185032008E-03 0.0000000000E+00 0.0000000000E+00 0.1222456140E-02 -0.1353479714E-01 0.0000000000E+00 0.0000000000E+00 0.9740702589E-03 -0.1078471687E-01 -0.3831277519E-04 0.4241916117E-03 0.0000000000E+00 0.0000000000E+00 0.1239072100E-02 -0.1371876583E-01 0.0000000000E+00 0.0000000000E+00 ...... ================================================== Q1) The meanings of NUM and weight (in case.almblm) ex) For Tic, the value of N varies from 1 to 8. (NEMIN=1, NEMAX=8) Could you explain about their meanings...? Q2) How to use the values of u and u_dot (in case.radwf) It has 781 lines for each l value. Could you suggest any good way to treat them and do multiplication? (or recommend a readable source file related with this calculation?) (There were similar message, but not answered ... http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-March/010619.html) With best regards Kyohn -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/3ef6a799/attachment-0001.htm>