Re: [Wien] temperature dependent DFT (band, ...) calculations
great reply, thanks a lot, lot of things found from your data dear Samuel B. Trickey. Stay blessed. On Sun, Apr 19, 2020 at 12:08 AM Sam Trickey wrote: > Regarding the question of temperature effects, let me add some > remarks about electronic temperature. > > Under diverse circumstances (e.g. laser heating) it is possible > for the electrons and phonons to have very different temperatures > for experimentally meaningfully long times. Of course it also is > possible for the two populations to be at equilibrium at a temperature > that is high with respect to some important criterion. > > In either case, finite-temperature or free-energy DFT can > be important for calculation. Free energy DFT has been known since > Mermin's paper in 1965. Superficially, the computation looks like a > ground-state Kohn-Sham equation with non-integer Fermi-Dirac > approximations. > Often that superficial resemblance has led people to implement calculations > by taking an ordinary ground state XC functional, e.g. PBE, and stuffing in > a finite-T density. For comparatively low electronic temperatures, up to > several thousand Kelvin (i.e. about 0.75 eV) perhaps, that is reasonably > OK for equations of state, conductivity, etc. Above that it is > not OK (despite some expert opinion to the contrary) and one > should use exchange-correlation free energy density functional > approximations. > > Our group has worked very intensely on this problem. Details are in > > "Status of free-energy representations for the homogeneous electron gas" > V.V. Karasiev, S.B. Trickey, and J.W. Dufty, Phys. Rev. B 99, 195134 (2019) > > "Nonempirical Semi-local Free-Energy Density Functional for Matter Under > Extreme Conditions: > V.V. Karasiev, J.W. Dufty, and S.B. Trickey, Phys. Rev. Lett. 120, > 076401 (2018) > > "Importance of Finite-temperature Exchange-correlation for Warm Dense > Matter Calculations" > V.V. Karasiev, L. Calder\'in, and S.B. Trickey, Phys. Rev. E 93, 063207 > (2016) > > "Accurate Homogeneous Electron Gas Exchange-correlation Free Energy for > Local Spin-density Calculations" > V.V. Karasiev, T. Sjostrom, J. Dufty, and S.B. Trickey, Phys. Rev. Lett. > 112, 076403 (2014) > > "Innovations in Finite-Temperature Density Functionals" > V.V. Karasiev, T. Sjostrom, D.Chakraborty, J.W. Dufty, F.E. Harris, K. > Runge, and S.B. Trickey, in "Frontiers and Challenges in Warm Dense > Matter", F. Graziani et al. eds., (Springer, Heidelberg, 2014) 61-85. > > References to the other literature are in our papers. All of them are > downloadable from www.qtp.ufl.edu/ofdft > > Also, some time ago Andreas G\"orling and colleagues at Erlangen worked > out finite-T exact exchange and gave examples >M. Greiner, P. Carrier, and A. G\"orling >Phys. Rev. B 81, 155119 [12 pp] (2010) > and more recently Andreas and his student Trushin have applied it to > topological phase transitions > Egor Trushin and Andreas G\"orling > Phys. Rev. Lett. 120, 146401 [5 pp] (2018) > > Perhaps this will be helpful. > > Peace, Sam > > > On 4/18/2020 11:42 AM, Peter Blaha wrote: > > [External Email] > > > > If you are lucky, yes, but in general, the answer is NO !!! > > > > The lattice parameter is only a "mean value", and is a "prerequisite" > > for a finit temp calculation. > > > > But think about: what means "Termperature" ? > > > > It vibrations, which are excited more or less with T. The atoms move > > around heavily and this can be even anisotropic. > > And one measures basically an average of a certain quantity while the > > atoms are vibrating around. > > > > Calculating phonons gives you entropy and free energies; > > Doing properties with temperature dependent average displacements gives > > you properties at finite T. > > > > One example: Physical Review B, 98 (2018), S. 235205. > > > > > > Am 18.04.2020 um 15:33 schrieb Dr. K. C. Bhamu: > >> Dear Experts, > >> > >> Could you please confirm that if I have temperature dependent lattice > >> parameters, from DFT calculation, then whatever properties like band, > >> phonon, elastic, ... , I compute will be considered as temperature > >> dependent ? > >> Yes, ionic positions should be relaxed what I know. > >> My own answer would be yes for this query but I need a confirmation. > >> > >> It would be a help from computational resources point of view. I do not > >> want to test the calculation and see the the difference as system is > >> more computational time demanding. > >> > >> Thank you very much. > >> > >> Regards > >> Bhamu > >> > >> > >> > >> ___ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwIGaQ=sJ6xIWYx-zLMB3EPkvcnVg=3u4OCHnAtdypMfYN_K57COVk2XByDoKwnLuc_zRENzE=dAw8pTU_XxT09rXzC5WjivkrsCXLc1i0e3DPWpsJZyU=OXDD9F14PPphtuS-fwtV0KHjOUCxxklnWsyi72Z0-BE= > >> > >> SEARCH the MAILING-LIST at: > >> >
Re: [Wien] problem during thermal calculations
Thanks dear Dr Bhamu, problem is solved. On Fri, Jun 28, 2019 at 5:39 AM Dr. K. C. Bhamu wrote: > Dear Dr. Rai, > > Please check that the name directory and files in it are same. > Regards > Bhamu > > > On Fri, Jun 28, 2019 at 5:24 PM GM RAI wrote: > >> Dear Wien2k mailing list, >> >> I am trying to calculate thermal properties of magnetic materials using >> BoltzTrap, >> >> I found the message, Stop error in opening file, during the command >> x_trans BoltzTrap, >> >> Please any one guide to remove this error >> >> -- >> Murtaza >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error while making super cell
Dear Wien2k user, Kindly guide to overcome below error, during super cell of CoNiTi. I want to doped 25% Co with Ni. I set 1x1x4 and replace one atom of Ni out of 4. Regards warning: !!! Number of inequivalent atoms has changed. !!! Old value= 8 New value= 5 warning: !!! Bravais lattice has changed. sgroup found: 123 (P 4/m m m) -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error while using mBJ in version Wien2k 14.2
Dear Wien2k user In Wien2k version 11, while applying mBJ method, during SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we are unable to locate 5 or 28. Kindly help, it would be a great help. -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] problem while plotting Electron density of othorhombic structure
Dear Tomas, Thanks, for your kind reply, we tried for 3 3 3, but the result is same. Actually, we have made good orthorhombic structure of LaMnO3, as well as tetragonal structure of LiGaTe. We optimized and run SCF successfully. In the Task, We can easily calculate band structure and density of states. But we didn't get results for electron density. Whenever, we plot it after all the process, this message appears, "Download hardcopy in PostScript format" and when we click it, a message appear. Error, file does not found or temporary file does not exist. PS: The above message does not come for cubic structure. Regards On Tue, Nov 8, 2016 at 2:19 PM, Tomas Kana <k...@seznam.cz> wrote: > Dear GM Rai, > > Would you specify more what the problem is? > > The data in your case.in5 indicate that the origin > > is in (0 0 0), first end in (0 1 0) and second end in (1 0 1). > > This should work for an orthorhombic structure, too, > > for the numbers (the tree nominators and the fourth > > denominator) specify direct coordinates of the points on your plane. > > Maybe try number of shells > > 3 3 3 > > instead of > > 3 2 3 > > Tomas > > > > Dear Wien2k user, > > I am facing trouble to plot electron density of orthorhombic structure. I > can easily plot electron density for cubic structure having following > planes, > > 0 0 0 1 > 0 1 0 1 > 1 0 1 1 > 3 2 3 > > Any one suggest me the planes for orthorhombic structure, > > Regards > > -- > Dr. G. Murtaza > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] problem while plotting Electron density of othorhombic structure
Dear Wien2k user, I am facing trouble to plot electron density of orthorhombic structure. I can easily plot electron density for cubic structure having following planes, 0 0 0 1 0 1 0 1 1 0 1 1 3 2 3 Any one suggest me the planes for orthorhombic structure, Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Help to run mBJ
when we give XC_MBJ in the file in0_grr to run mBJ the following error occur, lapw0 -grr is only for grr or screened exchange > stop error Regards -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-3214263536 Office# +92(42)99210938, Ext. 120 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error during optimization of spinel compound CoFe2O4
Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] guidance in Wien2K installation in Ubuntu 14.04
Dear all I have a problem in installing WIEN2K package . I installed Ubuntu 14.04, but I am facing problem while installation of WIEN2K in my laptop. what I did tar -xvf WIEN2K_14.2.tar I obtained all the files, after this command gunzip *.gz in terminal there appear question Y or n, I reply y many times, chmod +x ./expand _lapw there was no responce I don't know why. If you please let me know how i continue with the installation G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error during initialization
Dear all, Could you please help to resolve the following error during initialization. n stop error n error: command /home/casp/Wien2k/nn nn.def failed 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w /home/casp/Wien2k/nn: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by /home/casp/Wien2k/nn) next is nn next is setrmt I am using Red Hat Linux and installed 14 version WIEN2K Regards Dr. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
