<div dir="ltr">Dear Prof. Blaha and all,<div><br></div><div>I don't know the format of the dmat file, would you please explain it? following is the context of a dmatup file. Thank you in advance!</div><div><br></div><div>-------------------------------------------------------------------------------------------------------------</div><div><div> 13 atom density matrix</div><div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</div><div> 5.76270339E-01 0.00000000E+00 -8.66790974E-08 3.29043727E-08</div><div> -2.24161752E-07 1.72347313E-07 5.58531331E-05 2.30086491E-04</div><div> -5.37530708E-07 -7.01312031E-07 1.98862942E-09 -8.58493382E-09</div><div> 5.78151009E-04 -3.74224657E-04</div><div> -8.66790974E-08 -3.29043727E-08 5.76633315E-01 0.00000000E+00</div><div> 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07</div><div> 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07</div><div> -1.98862942E-09 8.58493382E-09</div><div> -2.24161752E-07 -1.72347313E-07 5.57130017E-08 4.36780408E-08</div><div> 5.77158509E-01 0.00000000E+00 -6.12646581E-10 -1.11388230E-09</div><div> -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05</div><div> -5.37530708E-07 -7.01312031E-07</div><div> 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07</div><div> -6.12646581E-10 1.11388230E-09 5.75297567E-01 0.00000000E+00</div><div> 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07</div><div> -5.58531331E-05 -2.30086491E-04</div><div> -5.37530708E-07 7.01312031E-07 5.90667580E-05 9.47502784E-05</div><div> -1.47774878E-07 -9.52462899E-07 6.12646581E-10 -1.11388230E-09</div><div> 5.77158509E-01 0.00000000E+00 -5.57130017E-08 4.36780408E-08</div><div> -2.24161752E-07 1.72347313E-07</div><div> 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07</div><div> -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07</div><div> -5.57130017E-08 -4.36780408E-08 5.76633315E-01 0.00000000E+00</div><div> 8.66790974E-08 -3.29043727E-08</div><div> 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09</div><div> -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04</div><div> -2.24161752E-07 -1.72347313E-07 8.66790974E-08 3.29043727E-08</div><div> 5.76270339E-01 0.00000000E+00</div><div> 14 atom density matrix</div><div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</div><div> 5.76261515E-01 0.00000000E+00 1.30110587E-07 -3.87381465E-08</div><div> -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04</div><div> -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09</div><div> 5.56822811E-04 -3.92737053E-04</div><div> 1.30110587E-07 3.87381465E-08 5.76667494E-01 0.00000000E+00</div><div> -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07</div><div> -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07</div><div> 6.72709049E-09 7.82570204E-09</div><div> -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08</div><div> 5.77143274E-01 0.00000000E+00 1.03693597E-08 1.14348564E-08</div><div> -1.32001537E-07 9.39887986E-07 4.07689274E-05 -1.00478739E-04</div><div> -5.32417957E-07 -6.82260781E-07</div><div> -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07</div><div> 1.03693597E-08 -1.14348564E-08 5.75319573E-01 0.00000000E+00</div><div> -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07</div><div> 1.15173902E-04 3.27901601E-04</div><div> -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04</div><div> -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08</div><div> 5.77143274E-01 0.00000000E+00 7.75148059E-08 -4.53572943E-08</div><div> -2.25277705E-07 1.75501792E-07</div><div> -6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07</div><div> 4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07</div><div> 7.75148059E-08 4.53572943E-08 5.76667494E-01 0.00000000E+00</div><div> -1.30110587E-07 3.87381465E-08</div><div> 5.56822811E-04 3.92737053E-04 6.72709049E-09 -7.82570204E-09</div><div> -5.32417957E-07 6.82260781E-07 1.15173902E-04 -3.27901601E-04</div><div> -2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08</div><div> 5.76261515E-01 0.00000000E+00</div><div> 15 atom density matrix</div><div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system</div><div> 5.79105531E-01 0.00000000E+00 5.68524961E-08 -2.64274454E-08</div><div> -1.25454263E-07 1.55945590E-08 -7.65780707E-05 -1.65560451E-04</div><div> -3.64139093E-07 -3.51643524E-07 -3.83747134E-08 -1.02980616E-08</div><div> 8.48249718E-04 -8.02329527E-04</div><div> 5.68524961E-08 2.64274454E-08 5.79413329E-01 0.00000000E+00</div><div> -3.75010176E-08 5.40545717E-08 -1.40686856E-09 6.27484363E-10</div><div> 7.38149567E-05 2.11893162E-04 -2.52676732E-07 -4.58406152E-07</div><div> 3.83747134E-08 1.02980616E-08</div><div> -1.25454263E-07 -1.55945590E-08 -3.75010176E-08 -5.40545717E-08</div><div> 5.79897464E-01 0.00000000E+00 1.74143768E-08 -4.93361326E-08</div><div> -9.95521953E-08 6.21839288E-07 -7.38149567E-05 -2.11893162E-04</div><div> -3.64139093E-07 -3.51643524E-07</div><div> -7.65780707E-05 1.65560451E-04 -1.40686856E-09 -6.27484363E-10</div><div> 1.74143768E-08 4.93361326E-08 5.78165317E-01 0.00000000E+00</div><div> -1.74143768E-08 4.93361326E-08 -1.40686856E-09 6.27484363E-10</div><div> 7.65780707E-05 1.65560451E-04</div><div> -3.64139093E-07 3.51643524E-07 7.38149567E-05 -2.11893162E-04</div><div> -9.95521953E-08 -6.21839288E-07 -1.74143768E-08 -4.93361326E-08</div><div> 5.79897464E-01 0.00000000E+00 3.75010176E-08 -5.40545717E-08</div><div> -1.25454263E-07 1.55945590E-08</div><div> -3.83747134E-08 1.02980616E-08 -2.52676732E-07 4.58406152E-07</div><div> -7.38149567E-05 2.11893162E-04 -1.40686856E-09 -6.27484363E-10</div><div> 3.75010176E-08 5.40545717E-08 5.79413329E-01 0.00000000E+00</div><div> -5.68524961E-08 2.64274454E-08</div><div> 8.48249718E-04 8.02329527E-04 3.83747134E-08 -1.02980616E-08</div><div> -3.64139093E-07 3.51643524E-07 7.65780707E-05 -1.65560451E-04</div><div> -1.25454263E-07 -1.55945590E-08 -5.68524961E-08 -2.64274454E-08</div><div> 5.79105531E-01 0.00000000E+00</div></div><div>--------------------------------------------------------------------------------------------------------------</div><div><br></div><div>Best,</div><div><br></div><div>Bin</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jul 17, 2015 at 8:41 PM, Bin Shao <span dir="ltr"><<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Prof. P.Blaha,<div><br></div><div>Thank you very much!</div><div><br></div><div>Best,</div><div><br></div><div>Bin Shao</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@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">In an GGA+U calculation you can manipulate case.dmatup/dn and specify occupations as you like. (Note, this will most likely also involve off-diagonal elements because you need to form "real-spherical harmonics" out of the complex dmats).<br>
<br>
Then run x orb -up/dn (producing case.vorbup/dn<br>
<br>
runsp -orbc<br>
<br>
makes a constraint calculations with fixed orbital potentials. However, there is no guarantee that this leads then the the desired occupancy !!<br>
All it does is: it will lower the potential of the occupied orbitals and if this shift is large enough, it may work.<br>
<br>
after scf you can use<br>
<br>
x lapwdm -up/dn to create new case.damt (and check if this has the desired occupation). Eventually afterwards you continue with<br>
<br>
runsp -orb<br>
<br>
to see if this configuration remains (meta-)stable or if the dmats change back to something differently ...<br>
<br>
--------------------<br>
Alternatively, you can treat 4f electrons as "core" with a specific number of 4f electrons. I think there is some description by P.Novak on the web for this. (I would not recommend this)<div><div><br>
<br>
On 07/16/2015 09:55 AM, Bin Shao wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear all,<br>
<br>
I want to calculate an excited state of Er ion and need to set the<br>
occupation number of f electron. Can we achieve it in Wien2k? Since the<br>
orbital occupations are expressed into a spherical harmonics basis, can<br>
we set them manually and do a constrained DFT calculation?<br>
<br>
any comments will be appreciated and thank you in advance,<br>
<br>
Best regards,<br>
<br>
Bin Shao<br>
<br>
--<br>
Bin Shao<br>
Postdoc<br>
Department of Physics, Tsinghua University<br>
Beijing 100084, P. R. China<br></div></div>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><br>
<br>
<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
</div>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
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