+ ferrariruffino.fz@ Fabrizio, It seems I made a mistake but cannot figure out where. Because I cannot reproduce it. Anyway, you are correct - both 'input_dft = "scan"' and 'input_dft = "MGGA_X_SCAN + MGGA_C_SCAN" result in the same indexes:from PW output: Exchange-correlation= MGGA_X_SCAN +
The 'SCAN' name in qe is a compact notation that is directly translated
into the libxc indexes 263 and 267, equivalent to the functionals MGGA_X_SCAN
and MGGA_C_SCAN.
Regardless the name notation, if you find a line like this: ( 0 0 0
0 0 263 267) in the output, after
Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked.
"Got the code to spit out a number" is not the same as "produced a valid
result". I would wait for an answer from someone knowledgeable on this
subject before spending too much CPU time in this case!
Or even better open an
I don't understand too. I have tried a couple of tests both with 'SCAN' and
with the explicit form 'MGGA_X_SCAN' and they both worked in the same
way.
If your code has not been modified, there must be something very specific
to your input that causes the bug. I'll try to investigate more.
Hello Fabrizio, Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked. However, I still don't understand why others could use (input_dft = 'scan') without any problem - I searched archive and saw several examples. Also, I used SCAN pseudopotentials from QE website, so in principle I
Hello Fabrizio, Your suggestion 26.05.2020, 10:36, "Fabrizio Ferrari" :Hello Sergey,that is strange. I have tried some simple tests too, but I could not reproduce your issue. An equivalent way to activate the scan mgga functionals is to put: input_dft = 'MGGA_X_SCAN MGGA_C_SCAN'You can try with
Hello Sergey,
that is strange. I have tried some simple tests too, but I could not
reproduce your issue. An equivalent way to activate the scan mgga
functionals is to put: input_dft = 'MGGA_X_SCAN MGGA_C_SCAN'
You can try with that, but if it still doesn't work, I think I would need
more details
Hello Fabrizio, yes, it is compiled with libxc support. Without it, pw.x complains immediately, that it should be compiled with Libxc library (or something like that).25.05.2020, 17:21, "Fabrizio Ferrari" :Hello,in your case (scan) that error should come out only if libxc has not been properly
Hello,
in your case (scan) that error should come out only if libxc has not been
properly linked during compilation. Have you tried runs with other libxc
functionals (not necessarily mGGA)? Do they work?
Just in case you want to check, to properly compile with libxc, after the
qe configuration,
Hello, I noticed that some people run SCAN calculations with QE v.6.5. I tried this, but my test has failed. I compiled 6.5 version with LibXC-4.3.4. When I activate "input_dft = 'scan'" in my input file, I get the following error just before first scf step: total cpu time spent up to
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