[Wien] Regarding RMT

Dear All I am facing the problem in RMT valves, when i am doing the initialization, so this give me error in RMT's i.e. :WARNING: 0.022  I    CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart

[Wien] lapwdm error in runsp_c_lapw -so -orb

Dear users, I have encountered an error, when I run a calculation with the following command: - runsp_c_lapw -so -orb -i 1 -NI - runsp_c_lapw -so -orbdu -i 1 -NI - stop error lapwdm -up

Re: [Wien] Regarding RMT

It is hard to say anything specific without knowing which element you are talking about (please provide *.struct file next time). I would guess that RMT less than 2 Bohr is not realistic for elements with 4P core electrons. If you want to keep those electrons as valence, the Ecut should be

[Wien] (no subject)

Dear Oleg Rubel, I have calculated the spontaneous polarization for BiCoO3 in tetragonal structure, and then, I have got different results between [0 - 2] range and [-1 - +1] range. Please I have some questions: - What is the significance of negative values of total polarization ? - Why the

[Wien] Spontaneous polarization with Berry phase method

Dear Oleg Rubel, I have calculated the spontaneous polarization for BiCoO3 in tetragonal structure, and then, I have got different results between [0 - 2] range and [-1 - +1] range. Please I have some questions: - What is the significance of negative values of total polarization ? - Why the

Re: [Wien] Spontaneous polarization with Berry phase method

Dear Mostefa, I run your structure file under LSDA and it turned out to be metallic (please see below). Is this what you have too? Oleg + last iteration form BiCoO3.scf + :KPT : NUMBER OF K-POINTS:40 :GAP : -9. Ry = -.eV ( metallic )

Re: [Wien] Regarding RMT

I am facing the problem in RMT valves, when i am doing the initialization, so this give me error in RMT's i.e. :WARNING: 0.022 ICORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with

Re: [Wien] lapwdm error in runsp_c_lapw -so -orb

In the case.outputdmup file that I received from you, you have: symm. operation2 so-det= 0.000E+000 The stop error here is because it was caught by the following check statement in SRC_lapwdm/sym.f: if (abs(1.-abs(det(i))).gt.1d-2) then write(6,*)'symm.