<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv1715955341"><div id="yiv1889168756">Dear Prof. Stefaan<br>
Again I am sorry for late. I was just waiting for my calc to come out. <br>
<br>
I followed the procedure you mentioned in your earlier mail. But again I am getting the same <span style="font-weight: bold;">case.dmatup</span> and <span style="font-weight: bold;">case.dmatdn</span> files. Then I apply <span style="font-weight: bold;">U</span>
only to the atom nr-3 and ask to calculate density matrix for atom
nr.-3 only. Now the prograam is not coming out after first iteration.
So it's mean there must be some problem with atom nr.-2. For your
information, in Ferromagnetic LSDA calc, Magnetic moment in atom
nr-2(Co1-0.35) is much lesser than the mag. moment in atom
nr-3(Co2-2.68). What might be the reason, for this problem? <br>
<br>
In your earlier mail, you have suggested to do the LSDA+U calc,
starting from the converged LSDA calc. If somebody use -orb in the
first iteration of a freshly initialized case, what is wrong there?
Kindly explain this point.<br>
<br>
With thanks<br>
<br>
<pre>><i> Here I have attached case.dmatup and case.dmatdn files. But there is <br></i>><i> nothing in case.dmatud files. I suspect,that this error might be due <br></i>><i> to this case.dmatud file. <br></i>No, case.dmatud should be empty unless you use the -ud switch (don't do <br>that).<br><br>The problem is in the dmatup as well as in the dmatdn file for atom nr. <br>2, which shows things like:<br><br> 2******************** 0.000000 L, Lx,Ly,Lz in global orthogonal system<br> -0.26809832+205 0.54867493+205 0.42184995+221 -0.11013654+222<br> -0.36300519+237 0.71222078+237 0.17418686+253 -0.45123460+237<br> 0.21331738+237 -0.50097105+221<br><br>There are '***' instead of numbers, and very unphysical orbital <br>occupations (the first number tells you you have -0.268 E+205 electrons <br>in the m=2 d-orbital of Co....). Compare this to your atom nur. 3, where <br>everything is OK:<br><br> 2 0.000000 0.000000 0.000000 L,<br>
Lx,Ly,Lz in global orthogonal system<br> 0.94814295E+00 0.25077213E-36 0.55565361E-18 0.00000000E+00<br> 0.30069670E-18 0.00000000E+00 -0.51617112E-02 0.44469230E-20<br> -0.11790699E-17 0.50821977E-20<br><br>Here you have 0.948 (=almost 1.000) electrons in that orbital.<br><br>You said you successfully did an LDA calculation for this material. <br>After that successful calculation, run 'x lapwdm -up' and 'x lapwdm <br>-dn', and see which dmat files you get. Are they OK? If so, then <br>continue with -orb in the same directory. Perhaps you tried to use -orb <br>in the first iteration of a freshly initialized case? Don't do that, <br>first converge with LDA.<br><br>Stefaan</pre>
<br>
<br>
--- On <b>Wed, 30/7/08, rup_swarup@yahoo.com <i><rup_swarup@yahoo.com></i></b> wrote:<br>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">From: rup_swarup@yahoo.com <rup_swarup@yahoo.com><br>Subject: Re: Problems in Mixer<br>To: "Wien" <wien@zeus.theochem.tuwien.ac.at><br>Cc: stefaan.cottenier@fys.kuleuven.be<br>Date: Wednesday, 30 July, 2008, 4:17 PM<br><br><div id="yiv1452205893"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">Dear Steffan<br>
Thanks for your reply and I am very sorry for so late to respond.<br>
Here I have attached <span style="font-weight: bold;">case.dmatup</span> and <span style="font-weight: bold;">case.dmatdn</span> files. But there is
nothing in <span style="font-weight: bold;">case.dmatud</span> files. I suspect,that this error might be due to this
<span style="font-weight: bold;">case.dmatud</span> file. <br>What do you suggest now? I will be waiting for your suggestion.<br>With best regards<br><br>--- On <b>Tue, 29/7/08, rup_swarup@yahoo.com <i><rup_swarup@yahoo.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">From: rup_swarup@yahoo.com <rup_swarup@yahoo.com><br>Subject: Problems in Mixer<br>To: "Wien" <wien@zeus.theochem.tuwien.ac.at><br>Date: Tuesday, 29 July, 2008, 7:38 PM<br><br><div id="yiv1956749700"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">Dear Wien2k Users<br><br>I
am a very new user of Wien2k. I was trying to do a LSDA+U band
structure calculation of Ca3Co2O6. I did a spin polarized calculation
in FPAPW+lo method. I took U=5 eV and J=0.9 eV for two inequivalent '<span style="font-weight: bold;">Co'.</span> When I run the program, in the first iteration it stop, showing the following error.........<br><br><pre>LAPW0 END<br> LAPW1 END<br> LAPW1 END<br> LAPW2 END<br> LAPW2 END<br>LAPWDM END<br>LAPWDM END<br> CORE END<br> CORE END<br>forrtl: severe (59): list-directed I/O syntax error, unit 71, file /home/swarup/Calc_Wien2k/Ca3Co2O6_test/LSDAU/U5J.9/U5J.9.dmatup<br>Image PC Routine Line Source <br>mixer 0000000000898246 Unknown Unknown Unknown<br>mixer 0000000000897446 Unknown <br> Unknown Unknown<br>mixer 0000000000854446 Unknown Unknown Unknown<br>mixer 00000000008187EA Unknown Unknown Unknown<br>mixer 0000000000817DF6 Unknown Unknown <br>
Unknown<br>mixer 000000000083E1D3 Unknown Unknown Unknown<br>mixer 000000000083CEB9 Unknown Unknown Unknown<br>mixer 0000000000423AB6 read_denmat_ 37 read_denmat.f<br>mixer 0000000000412D37 MAIN__ 364 mixer.F<br>mixer 000000000040A7E2 Unknown Unknown Unknown<br>libc.so.6 00002B4821210B54 Unknown Unknown Unknown<br>mixer 000000000040A729 Unknown Unknown Unknown<br><br>> stop error<br><br>My <span style="font-weight: bold; text-decoration: underline;">Case.inorb</span><span style="text-decoration: underline;"> </span>file is the following<br><br> 1 2 0 nmod, natorb, ipr<br>PRATT 1.0 BROYD/PRATT, mixing<br> 2 1 2 iatom nlorb, lorb<br> 3 1 2 iatom nlorb,<br>
lorb<br> 1 nsic 0..AFM, 1..SIC, 2..HFM<br> 0.367 0.066 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br> 0.367 0.066 U J<br>~ <br><span style="font-weight: bold; text-decoration: underline;">case.indm </span> <br><br>-9. Emin cutoff energy<br> 2 number of atoms for which density matrix is calculated<br> 2 1 2 index of 1st atom, number of L's, L1<br> 3 1 2 dtto for 2nd atom, repeat NATOM times<br> 0 0 r-index, (l,s)index<br>~ <br>I was able to converge the LSDA calculation. That's why I feel <br>this problem might be related to <span style="font-weight: bold;">case.indm</span> and <span style="font-weight: bold;">case.inorb</span> files.<br>Can you please help me to solve this.<br><br>With regards<br> Swarup Kr. Panda <br> <br>
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