"different results":
I'd expect it is either not fully self-consistent for the
quantity/accuracy of interest (do on both computers 100 more
iterations), or different hardware (AVXxx, different cpu, cache, ...),
software like mkl-, ifort- versions or compiler options or ...
Am 19.12.2025 um 17:35 schrieb Guoping Zhang:
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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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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