Hi. How did you shift the fermi level to zero? I mean did you make any changes in the input file or something else???
On Sat, Aug 8, 2015 at 1:42 PM, Mayuri Vaghela <[email protected]> wrote: > hi siesta users i am calculating band structure for HgNa i will get Fermi > energy -2.0617 ev. > is it proper or i am going in wrong direction. i have taken triclinic > structure for HgNa alloy. > > > On Sat, Aug 8, 2015 at 9:16 AM, 毛飞 <[email protected]> wrote: > >> Dear Zhen and Rahman >> >> >> >> Yes, I have had shifted the Fermi energy to 0 eV, but I did not mark the >> Fermi energy at 0 eV. Then the obtained energy gap of LiF is 8.43 eV. >> >> >> >> Thank you. >> >> Regards, >> >> >> >> Fei >> >> 在2015-08-08，grnphysics <[email protected]> 写道: >> >> -----原始邮件----- >> *发件人:* grnphysics <[email protected]> >> *发送时间:* 2015年8月8日 星期六 >> *收件人:* [email protected] >> *主题:* Re: [SIESTA-L] The energy band gap of LiF >> >> In my test calculation the Fermi enrgy was -7.33 eV. >> >> >> >> Sent from Samsung Mobile >> >> >> -------- Original message -------- >> From: 毛飞 <[email protected]> >> Date:2015/08/07 2:59 PM (GMT+05:00) >> To: [email protected] >> Cc: [email protected],[email protected] >> Subject: Re:[SIESTA-L] The energy band gap of LiF >> >> Dear Zhen and Rahman >> >> >> >> It can be seen from the E(k), the bangap at the Gamma point is 19.5 eV, >> it is a little larger than anywhere else (see attachment). Does it strange? >> The Fermi energy is at -7.44 eV, which is read from the *.bands file. >> >> >> >> Rahman, do you test the LiF calculation with the same input file with me, >> if not, can you show me the input file? I want to know what is the >> difference between them, and obtain the correct band structure of LiF. >> >> >> >> Thank you in advance. >> >> >> >> Regards, >> >> >> >> Fei >> >> >> 在2015-08-07，Zhen Zhu <[email protected]> 写道: >> >> -----原始邮件----- >> *发件人:* Zhen Zhu <[email protected]> >> *发送时间:* 2015年8月7日 星期五 >> *收件人:* Gul Rahman <[email protected]> >> *抄送:* "[email protected]" <[email protected]> >> *主题:* Re: [SIESTA-L] The energy band gap of LiF >> >> Hi Fei, >> >> are you sure your Fermi level is correct? >> >> --Zhen >> >> On Thu, Aug 6, 2015 at 11:43 PM, Gul Rahman <[email protected]> wrote: >> >>> Are you calculating the bandgap at the Gamma Point? >>> It is around 8.40 eV at Gamma point (my test calculation). Sure, this >>> will be different at the other symmetry points in the BZ. >>> Gul >>> >>> Dr. Gul Rahman >>> Assistant Professor, >>> Department of Physics, >>> Quaid-i-Azam University, >>> Islamabad, Pakistan >>> http://www.qau.edu.pk/profile.php?id=818020 >>> >>> >>> >>> On Thursday, 6 August 2015, 16:36, 毛飞 <[email protected]> >>> wrote: >>> >>> >>> Dear Zhen and Rahman >>> >>> Thank you for your useful suggestions. Please excuse me to bother you >>> again. >>> >>> I calculate the band structure of LiF again, and I think I have already >>> corrected the errors in the new input file, but the result is still >>> unreasonable, the band gap of LiF is 15.8 eV (it is too large). You are >>> right, the structure of LiF is the same with NaCl. I define the primitive >>> cell as the simulation cell (see block LatticeVectors) in the input file. >>> >>> Regards, >>> >>> Fei >>> >>> #################### Input file ####################### >>> SystemName bulk.LiF >>> SystemLabel bulk_LiF >>> >>> NumberOfAtoms 2 >>> NumberOfSpecies 2 >>> >>> %block ChemicalSpeciesLabel >>> 1 3 Li >>> 2 9 F >>> %endblock ChemicalSpeciesLabel >>> >>> # basis >>> PAO.BasisSize DZP >>> PAO.EnergyShift 200 meV >>> >>> LatticeConstant 4.08 Ang # Lattice constant alat >>> %block LatticeVectors # primitive cell >>> 0.000 0.500 0.500 >>> 0.500 0.000 0.500 >>> 0.500 0.500 0.000 >>> %endblock LatticeVectors >>> >>> %block kgrid_Monkhorst_Pack >>> 10 0 0 0.0 >>> 0 10 0 0.0 >>> 0 0 10 0.0 >>> %endblock kgrid_Monkhorst_Pack >>> >>> >>> BandLinesScale ReciprocalLatticeVectors >>> %block BandLines >>> 1 0.0 0.0 0.0 # Gamma-point >>> 20 0.5 0.0 0.5 # X-point >>> 30 0.5 0.25 0.75 # W-point >>> 30 0.375 0.375 0.75 # K-point >>> 30 0.0 0.0 0.0 # Gamma-point >>> %endblock BandLines >>> >>> >>> %block ProjectedDensityOfStates >>> -20 10 0.1 300 eV >>> %endblock ProjectedDensityOfStates >>> >>> MeshCutoff 300.0 Ry >>> >>> # SCF options >>> MaxSCFIterations 100 # Maximum number of SCF iter >>> DM.NumberPulay 3 # One Pulay every 3 iter >>> DM.MixingWeight 0.35 # New DM amount for next SCF cycle >>> DM.Tolerance 5.d-4 # Tolerance in maximum difference >>> >>> SolutionMethod diagon # OrderN or Diagon >>> OccupationFunction FD >>> ElectronicTemperature 25 meV # Temp. for Fermi smearing >>> >>> # exchange-correlation functional >>> >> >> >
