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).
And...check the literature to see if PBE or similar is valid at these temperatures, it may be but I am not sure. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Thu, May 17, 2018, 4:48 PM Sabry Moustafa <[email protected]> wrote: > Hi; > > I am actually using fermits to get electronic free energy, not as a > smearing method (see my initial email). We are doing high > pressure/temperature calculations (300 GPa and up to 7000 K). So, any > help on letting WIEN2k accept that? > > Thanks; > Sabry > > > On 05/15/2018 03:34 AM, Peter Blaha wrote: > > > > Thanks for the bug report in init_lapw. > > > > Please note: when the temperature (broadening) is set to zero, it will > > use automatically "room temperature" (0.0018 Ry). > > > > On 05/15/2018 06:40 AM, Gavin Abo wrote: > >> I think you found a bug in init_lapw. The fix seems like it should > >> be simple though. On line 498 in the init_lapw script in the sed > >> command, it looks like $fermit just needs changed to $fermits. > >> > >> I made a patch file called init_lapw.patch [ > >> > https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_gsabo_WIEN2k-2DPatches_tree_master_17.1&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=pchq-sckwiEtPKCc3NjC8McQxlngga41TZlRpVbB0x4&e= > ], which you > >> should be able to apply and try simply using: > >> > >> username@computername:~/Desktop$ cd $WIENROOT > >> username@computername:~/WIEN2k$ wget > >> > 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= > >> username@computername:~/WIEN2k$ patch -b init_lapw init_lapw.patch > >> patching file init_lapw > >> > >> Maybe F is the :ENE (TOTAL ENERGY) in case.scf. > >> > >> I tried following what a previous user did [ > >> > 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= > >> ] but with a quick TiC calculation using run_lapw in WIEN2k 17.1: > >> > >> T = 1000 K = 0.00633 Ry > >> init_lapw -b -fermits 0.00633 > >> TiC.scf::ENE : ********** TOTAL ENERGY IN Ry = -1783.95041939 > >> TiC.output2: Kb * T = 0.00633000 > >> TiC.output2: -T*Entr = -0.00054181 > >> > >> T = 0 K = 0.0 Ry > >> init_lapw -b -fermits 0.0 > >> TiC.scf::ENE : ********** TOTAL ENERGY IN Ry = -1783.94928338 > >> TiC.output2: Kb * T = 0.00180000 > >> TiC.output2: -T*Entr = -0.00005329 > >> > >> F_1000K - F_0K = (E - T*S) - (E - 0) = -T*S = -1783.95041939 - > >> (-1783.94928338) = -0.001136 => -T*S = -0.001136 > >> > >> If -T*S divided by 2: > >> > >> -T*S = -0.001136/2 = - 0.000568 <- This seems reasonably close to the > >> above -0.00054181 for T = 1000 K. > >> > >> As I recall, the -T*S term was doubled in WIEN2k versions after 2014 > >> [ > >> > 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= > >> ]. > >> > >> Though, there may be a flaw in my above calculation. > >> > >> On 5/14/2018 5:35 PM, Sabry Moustafa wrote: > >>> > >>> Hi; > >>> > >>> I am interested in the electronic free energy (F=E-TS) using the > >>> finite temperature DFT using Fermi-Dirac statistics (i.e., Mermin's > >>> extension to 0 K DFT) -- i.e., I am not just looking for Fermi-Dirac > >>> as a broadening/smearing technique. So,how this can be done in WIEN2k? > >>> > >>> It looks like I have to define "-fermits X" in the init_lapw command > >>> (where X= kT, in Ry). But when I did (T=1000K in my case): > >>> > >>> init_lapw -b -fermits 0.00633 > >>> > >>> I got "fermit: Undefined variable." at the end. This is fixed though > >>> when defined fermit as well: > >>> > >>> init_lapw -b -fermit 0.00633 -fermits 0.00633 > >>> > >>> So, do I have to define both? > >>> > >>> > >>> Also, where can I find this "free energy F". It does not seem to be > >>> the "TOTAL ENERGY" in case.scf. Seems like I need to add this "TOTAL > >>> ENERGY" (E) to "-T*Entr" (-TS) in case.output2 file to get F? > >>> > >>> > >>> Thanks ; > >>> > >>> Sabry > >>> > >>> > >>> > :-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-: > > >>> > >>> > >>> Sabry G. Moustafa, Ph.D. > >>> Department of Chemical and Biological Engineering, > >>> University at Buffalo, The State University of New York. > >>> 511 Furnas Hall > >>> Buffalo, NY 14260-4200 > >>> 716-645-1186 (office) > >>> 716-239-8543 (cell) > >>> > >>> E-mail: [email protected] <mailto:[email protected]> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> [email protected] > >> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=p4ovRInYg7i_ImxM5Oms6pWIDlwzxkeKtw-gIbWD21s&e= > >> SEARCH the MAILING-LIST at: > >> > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=9MplFgu0cTxEbn_8GxKm0yVnwbTf2_G91FoHHLnOsiA&e= > >> > > > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=p4ovRInYg7i_ImxM5Oms6pWIDlwzxkeKtw-gIbWD21s&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Hn5eIySND1IkkC8SenMTlUEYgU3nny253vK7bDy-L0g&s=9MplFgu0cTxEbn_8GxKm0yVnwbTf2_G91FoHHLnOsiA&e= >
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