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Do the molecular orbitals obtained by openmx include the factor exp(ikr)? Date: 2016/07/13 16:34 Name: Xiangyang Peng   <xiangyang_peng@xtu.edu.cn> Dear Prof. Ozaki and openmx users, I have got the output of the molecular orbitals by setting the MO.fileout, MO.kpoint, MO.HOMOS, MO.LUMOS and MO.Nkpoint. I would like to ask whether the molecular orbitals obtained by openmx are Bloch wave function or only the periodic part of the Bloch wave function. To be clear, suppose the Bloch wave function is W(r)=exp(ikr)u(r), where u(r) is a periodic function with the same periodicity as the crystal. I would like to ask what is the molecular orbitals output from openmx [W(r) or u(r)]. Thank you very much for your help. Best regards Xiangyang Peng

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Re: Do the molecular orbitals obtained by openmx include the factor exp(ikr)? ( No.1 ) Date: 2016/07/13 19:01 Name: Artem Pulkin Hi, Just to clarify terms: Bloch function is the periodic u(r). Wavefunction is W(r). Following is the corresponding part of the code: ------------- kRn = k1*(double)l1 + k2*(double)l2 + k3*(double)l3; si = sin(2.0*PI*kRn); co = cos(2.0*PI*kRn); for (i=0; i<NO0; i++){ ReCoef = co*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].r -si*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].i; ImCoef = co*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].i +si*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].r; RMO_Grid_tmp[GN] += ReCoef*Orbs_Grid[Mc_AN][Nc][i];/* AITUNE */ IMO_Grid_tmp[GN] += ImCoef*Orbs_Grid[Mc_AN][Nc][i];/* AITUNE */ } ------------- As you see there are sines, cosines, etc. Thus, I would expect it to be a wavefunction W(r). You can check it by selecting non-gamma k-point and looking at the phase of a boundary of the plotted wavefunction. If it matches periodically then it is periodic, otherwise not. Artem Re: Do the molecular orbitals obtained by openmx include the factor exp(ikr)? ( No.2 ) Date: 2016/07/14 18:25 Name: Xiangyang Peng  <xiangyang_peng@xtu.edu.cn> Dear Artem, Thank you very much for your help. I will make a test to see if the molecular orbitals output from openmx is periodic or not at the non-gamma point. Best regards

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