Dear Tran,<br> Thanks for your comment.<br>In order to plot the spin-charge density, I still have some doubts in selecting the necessary appropriate file.<br>After going through the userguide as you suggested, <br>I have edited the corresponding files as shown below:<br>
<br>(i) case.in5<br>-1 -1 0 4 # x, y, z, divisor of origin<br>-1 3 0 4 # x, y, z, divisor of x-end<br> 3 -1 0 4 # x, y, z, divisor of y-end<br>3 2 3 # number of shells<br>
100 100 # number of points in x and y dir, (ratio close to lenght ratio<br>RHO # RHO|DIFF|OVER; ADD|SUB or blank<br>TOT VAL NODEBUG # ANG|ATU; VAL|TOT; DEBUG|NODEBUG<br>ORTHO # optional: ORHO|NONORTHO plotting directions<br>
<br>(ii) lapw5.def<br>5 ,'sr2.in5c', 'old', 'formatted',0<br>6 ,'sr2.output5', 'unknown','formatted',0<br>8 ,'sr2.struct', 'old', 'formatted',0<br>
9 ,'sr2.clmup', 'old', 'formatted',0<br>10,'sr2.tmp', 'unknown','unformatted',0<br>11,'sr2.clmdn', 'unknown','formatted',0<br>12,'sr2.sigma', 'unknown','formatted',0<br>
20,'sr2.rho_onedim','unknown','formatted',0<br>21,'sr2.rho', 'unknown','formatted',0<br><br>Can you please confirm if (i) RHO and TOT in line 6 and 7 of case.in5c and (ii) replacement of "case.clmvalup/dn of unit 9(11) with "case.clmup/dn of lapw5.def are correct for obtaining the spin-charge density.<br>
<br>Thanks for your co-operation.<br>Best regards<br>Madhav<br><br><div class="gmail_quote">On Sat, Aug 3, 2013 at 4:45 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
You can use XCrysDen, see page 188 of the user's guide:<br>
<a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
<br>
or run yourself lapw5 (see page 144 of the UG) and then use<br>
a software to plot the data in case.rho<br>
<br>
F. Tran<br>
<div><div class="h5"><br>
On Sat, 3 Aug 2013, Madhav Ghimire wrote:<br>
<br>
> Dear wien experts and users,<br>
> I am interested to plot the iso-surface spin charge density using the<br>
> wien2k calculated data.<br>
> Using the scf file I fail to plot the iso-surface of spin-charge density.<br>
><br>
> Does someone familiar on<br>
> (i) how to extract the information of spin-charge density and from which<br>
> file<br>
> (ii) how to plot the iso-surface of spin-charge density<br>
><br>
> I will be very glad for your help.<br>
> Thanks in advance<br>
> Best regards<br>
> Madhav Ghimire<br>
><br>
><br>
> --<br>
> MANA, Nano-System Theoretical Physics Unit<br>
> NIMS, Tsukuba, Japan<br>
><br>
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</blockquote></div><br><br clear="all"><br>-- <br>MANA, Nano-System Theoretical Physics Unit<div>NIMS, Tsukuba, Japan</div>