<div dir="auto">Converge first with a lower temperature (and relevant compression), do rm *.bro* and increase the temperature in case.in2. Increase the upper energy bound in case.in1 so it is at least 6 times |TS| above the T=0 Fermi energy (you might need more).<div dir="auto"><br></div><div dir="auto">And...check the literature to see if PBE or similar is valid at these temperatures, it may be but I am not sure.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, May 17, 2018, 4:48 PM Sabry Moustafa <<a href="mailto:sabrygad@buffalo.edu">sabrygad@buffalo.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi;<br>
<br>
I am actually using fermits to get electronic free energy, not as a <br>
smearing method (see my initial email). We are doing high <br>
pressure/temperature calculations (300 GPa and up to 7000 K). So, any <br>
help on letting WIEN2k accept that?<br>
<br>
Thanks;<br>
Sabry<br>
<br>
<br>
On 05/15/2018 03:34 AM, Peter Blaha wrote:<br>
><br>
> Thanks for the bug report in init_lapw.<br>
><br>
> Please note: when the temperature (broadening) is set to zero, it will <br>
> use automatically "room temperature" (0.0018 Ry).<br>
><br>
> On 05/15/2018 06:40 AM, Gavin Abo wrote:<br>
>> I think you found a bug in init_lapw.  The fix seems like it should <br>
>> be simple though.  On line 498 in the init_lapw script in the sed <br>
>> command, it looks like $fermit just needs changed to $fermits.<br>
>><br>
>> I made a patch file called init_lapw.patch [ <br>
>> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_gsabo_WIEN2k-2DPatches_tree_master_17.1&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=pchq-sckwiEtPKCc3NjC8McQxlngga41TZlRpVbB0x4&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_gsabo_WIEN2k-2DPatches_tree_master_17.1&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=pchq-sckwiEtPKCc3NjC8McQxlngga41TZlRpVbB0x4&e=</a> ], which you <br>
>> should be able to apply and try simply using:<br>
>><br>
>> username@computername:~/Desktop$ cd $WIENROOT<br>
>> username@computername:~/WIEN2k$ wget <br>
>> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__raw.githubusercontent.com_gsabo_WIEN2k-2DPatches_master_17.1_init-5Flapw.patch&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=6LnxjU7LcuE_qQ14bQf2bAVhfWK2JagDPwsg463SAcU&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__raw.githubusercontent.com_gsabo_WIEN2k-2DPatches_master_17.1_init-5Flapw.patch&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=6LnxjU7LcuE_qQ14bQf2bAVhfWK2JagDPwsg463SAcU&e=</a><br>
>> username@computername:~/WIEN2k$ patch -b init_lapw init_lapw.patch<br>
>> patching file init_lapw<br>
>><br>
>> Maybe F is the :ENE (TOTAL ENERGY) in case.scf.<br>
>><br>
>> I tried following what a previous user did [ <br>
>> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10319.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=-UMXEb4CU6-5g1bj24XAeH9V_U93yjUI01EDvqtB2pE&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10319.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=-UMXEb4CU6-5g1bj24XAeH9V_U93yjUI01EDvqtB2pE&e=</a> <br>
>> ] but with a quick TiC calculation using run_lapw in WIEN2k 17.1:<br>
>><br>
>> T = 1000 K = 0.00633 Ry<br>
>> init_lapw -b -fermits 0.00633<br>
>> TiC.scf::ENE  : ********** TOTAL ENERGY IN Ry = -1783.95041939<br>
>> TiC.output2:          Kb * T            =   0.00633000<br>
>> TiC.output2:          -T*Entr           =  -0.00054181<br>
>><br>
>> T = 0 K = 0.0 Ry<br>
>> init_lapw -b -fermits 0.0<br>
>> TiC.scf::ENE  : ********** TOTAL ENERGY IN Ry = -1783.94928338<br>
>> TiC.output2:          Kb * T            =   0.00180000<br>
>> TiC.output2:          -T*Entr           =  -0.00005329<br>
>><br>
>> F_1000K - F_0K = (E - T*S) - (E - 0) = -T*S = -1783.95041939 - <br>
>> (-1783.94928338) = -0.001136 => -T*S = -0.001136<br>
>><br>
>> If -T*S divided by 2:<br>
>><br>
>> -T*S = -0.001136/2 = - 0.000568 <- This seems reasonably close to the <br>
>> above -0.00054181 for T = 1000 K.<br>
>><br>
>> As I recall, the -T*S term was doubled in WIEN2k versions after 2014 <br>
>> [ <br>
>> <a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10319.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=-UMXEb4CU6-5g1bj24XAeH9V_U93yjUI01EDvqtB2pE&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10319.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=-UMXEb4CU6-5g1bj24XAeH9V_U93yjUI01EDvqtB2pE&e=</a> <br>
>> ].<br>
>><br>
>> Though, there may be a flaw in my above calculation.<br>
>><br>
>> On 5/14/2018 5:35 PM, Sabry Moustafa wrote:<br>
>>><br>
>>> Hi;<br>
>>><br>
>>> I am interested in the electronic free energy (F=E-TS) using the <br>
>>> finite temperature DFT using Fermi-Dirac statistics (i.e., Mermin's <br>
>>> extension to 0 K DFT) -- i.e., I am not just looking for Fermi-Dirac <br>
>>> as a broadening/smearing technique. So,how this can be done in WIEN2k?<br>
>>><br>
>>> It looks like I have to define "-fermits X" in the init_lapw command <br>
>>> (where X= kT, in Ry). But when I did (T=1000K in my case):<br>
>>><br>
>>> init_lapw -b -fermits 0.00633<br>
>>><br>
>>> I got "fermit: Undefined variable." at the end. This is fixed though <br>
>>> when defined fermit as well:<br>
>>><br>
>>> init_lapw -b -fermit 0.00633 -fermits 0.00633<br>
>>><br>
>>> So, do I have to define both?<br>
>>><br>
>>><br>
>>> Also, where can I find this "free energy F". It does not seem to be <br>
>>> the "TOTAL ENERGY" in case.scf. Seems like I need to add this "TOTAL <br>
>>> ENERGY" (E) to "-T*Entr" (-TS) in case.output2 file to get F?<br>
>>><br>
>>><br>
>>> Thanks ;<br>
>>><br>
>>> Sabry<br>
>>><br>
>>><br>
>>> :-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-: <br>
>>><br>
>>><br>
>>> Sabry G. Moustafa, Ph.D.<br>
>>> Department of Chemical and Biological Engineering,<br>
>>> University at Buffalo, The State University of New York.<br>
>>> 511 Furnas Hall<br>
>>> Buffalo, NY 14260-4200<br>
>>> 716-645-1186 (office)<br>
>>> 716-239-8543 (cell)<br>
>>><br>
>>> E-mail: <a href="mailto:sabrygad@buffalo.edu" target="_blank" rel="noreferrer">sabrygad@buffalo.edu</a> <mailto:<a href="mailto:sabrygad@buffalo.edu" target="_blank" rel="noreferrer">sabrygad@buffalo.edu</a>><br>
>><br>
>><br>
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