Thank you very much for your nice comment, Blaha and Gavin :)<br> <br>Can I have some more questions...? (about ALM)<br> <br>==================================================<br> <br>[case.almblm]<br> <br> IF(MODUS.EQ.'ALM ') then<br>
WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname<br> write(24,*) jatom,nemin,nemax,' jatom,nemin,nemax'<br> endif<br>......<br> IF(MODUS.EQ.'ALM ') then<br> WRITE(24,*) mu,' ATOM'<br>
DO NUM=NEMIN,NEMAX<br> write(24,*) num,WEIGHT(NUM),' NUM, weight'<br> INDEX=0<br> DO L=0,LMAX2<br> DO M=-l,l<br> INDEX=INDEX+1<br>
write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3)<br> ENDDO<br> ENDDO<br> ENDDO<br> ENDIF<br> <br>(For example,)<br> <br> K-POINT: 0.0000000000 0.0000000000 0.0000000000 131 15 1<br>
1 1 8 jatom,nemin,nemax<br> 1 ATOM<br> 1 2.000000000004000E-003 NUM, weight<br> 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<br>
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<br> 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<br>
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<br>......<br> <br>==================================================<br>
<br>[case.radwf]<br> <br> IF(MODUS.EQ.'ALM ') then<br> write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom)<br> do l=0,lmax2<br> write(23,*) l<br> if (l.le.lomax) then<br>
write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &<br> a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), &<br> a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom))<br>
else<br> write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &<br> jrj=1,jri(jatom))<br> endif<br> enddo<br> endif<br> <br>(For example,)<br>
<br> 1 781 0.0000500000 0.0136781479 2.1500000000<br> 0<br> 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<br>
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<br> 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<br>
......<br> <br>==================================================<br> <br>Q1) The meanings of NUM and weight (in case.almblm)<br>ex) For Tic, the value of N varies from 1 to 8. (NEMIN=1, NEMAX=8)<br>Could you explain about their meanings...?<br>
<br>Q2) How to use the values of u and u_dot (in case.radwf)<br>It has 781 lines for each l value.<br>Could you suggest any good way to treat them and do multiplication?<br>(or recommend a readable source file related with this calculation?)<br>
(There were similar message, but not answered ...<br><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-March/010619.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-March/010619.html</a>)<br> <br>With best regards<br>
<br>Kyohn