Dear all, I would like to present the following test: 1) Diamond with the normal 48 sym (incl frac translation)
VS 2) Diamond where the code is tricked into having two different type of atom with two psp (24 sym & no frac translation). The two psp are the same with a different name. The input files are join to this email (first I do a scf calc followed by a nscf calc where I put by hand all the kpoints). The two case should in theory give exactly the same physical observable. However, when I print the ground state WF summed on G-vectors and bands for each k-points: SUM(evc(:,:)) where the evc dim are evc(npw,nbnd). I get for the first case: ik 1 SUM(evc) (0.524554603771020,-0.985842296616562) ik 2 SUM(evc) (-0.210256090577016,0.545845252785036) ik 3 SUM(evc) (-0.239028680198133,-1.83612435123587) ik 4 SUM(evc) (-0.565218210001339,-0.820699742516653) ik 5 SUM(evc) (1.42454745428565,-0.957929628317023) ik 6 SUM(evc) (-0.274745448323905,1.09643888529245) ik 7 SUM(evc) (-0.933074272062335,1.16077508535444) ik 8 SUM(evc) (0.989923346231570,-1.58533060259471) ik 9 SUM(evc) (-1.26782798392043,-0.150960156635521) ik 10 SUM(evc) (-0.401891345164427,1.27585476000084) ....... For the second case ik 1 SUM(evc) (0.116807098229033,-1.11058471838606) ik 2 SUM(evc) (-0.215236454279303,0.546415812538992) ik 3 SUM(evc) (-0.239955952913802,-1.83623414069791) ik 4 SUM(evc) (-0.566091061918831,-0.820097940655045) ik 5 SUM(evc) (1.42304578433157,-0.960163474240552) ik 6 SUM(evc) (-0.281026989151429,1.09416630115645) ik 7 SUM(evc) (-0.933137702445232,1.16063633276210) ik 8 SUM(evc) (0.989188453055074,-1.58571465239844) ik 9 SUM(evc) (-1.26782806755424,-0.150960132814025) ik 10 SUM(evc) (-0.401891332187340,1.27585476604143) You can see that their norm is well the same but for some k-point the phase is exactly the same whereas for other k-point the phase is strongly different. I must also add that the values that are different cannot be found at other k-point in the other example. It is therefore not a problem of k-ordering. This lead to a problem for me because I try to look at <\Psi_k+q| might be something here or not |\psi_k>. Therefore if the k are the same but the k+q point happen to have a phase difference, such phase does not cancels out. Is there a way to impose to have the same phase for the two case or a maximum have a global phase that does not depend on the k-point? Best Regards, Samuel Ponce
nscf.in
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nscf_fake.in
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scf.in
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scf_fake.in
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