Dear Profs. Blaha and Marks and wien users, I have a question on how the new Mixer is implemented as it gives me different results on different computers. Different results mean that the eigenvalues differ by 10^-6 ry, so the wavefunctions are even worse. I am using wien2k_13 version, but there is no difference for newer versions.
In FprojmemR1m.F, call DGESVD gets SVD of Vect, but SVD normally produces an arbitrary sign for U and VT for the same Vect like vect 1 1 1.7542057564 vect 1 2 1.7522638412 vect 2 1 1.7441856025 vect 2 2 1.7425017533 In one case, my U is debug3c.outputm:MMT91 U VT 1 1 -0.7091042206 -0.7074733729 debug3c.outputm:MMT91 U VT 1 2 -0.7051036834 -0.7067399994 debug3c.outputm:MMT91 U VT 2 1 -0.7051036834 -0.7067399994 debug3c.outputm:MMT91 U VT 2 2 0.7091042206 0.7074733729 Another case has debug11.outputm:MMT91 U VT 1 1 0.7091042206 0.7074733728 debug11.outputm:MMT91 U VT 1 2 -0.7051036834 0.7067399994 debug11.outputm:MMT91 U VT 2 1 0.7051036834 -0.7067399994 debug11.outputm:MMT91 U VT 2 2 0.7091042206 0.7074733728 I run 4 iterations to activate the mixer. When I diff case.scf, these two cases have no difference to the last digit, But after the mixing, it differs a lot though the total energy is the same (which is not my interest). My questions are (1) whether the new mixer finally uses some products like (U x VT) to generate the new charge density, and (2) whether you have examples that I use to verify this arbitrary sign does not matter. Thank you so much in advance! Best wishes, Guoping
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