[QE-users] SCAN Functional not recognized in DOS.x

[Fabrizio Ferrari Ruffino]

Hello,
this is a combination of dfts rarely used with QE and whose choice has been enabled fairly recently. However it should be possible to use it in PP runs too.
For some reasons in PP runs such as dos.x, a functional with a VV10 term, when detected, is converted in its standard form (the one you see in the dos output) regardless the preceding terms. I will fix this soon, but in the meantime if you want to enable it, you can add this temporary fix: in Modules/funct.f90 at line 844 replace this:
shortname = 'RVV10'
with these two lines:
shortname = xclib_get_dft_short()
shortname = TRIM(shortname)//'-'//TRIM(nonlocc(26))

Best,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Jing Lian Ng <jinglian at utexas.edu>
Sent: Thursday, September 14, 2023 10:37 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] SCAN Functional not recognized in DOS.x

Hello all,

I have compiled quantum espresso 7.1 with libxc and was able to perform SCF calculations with SCAN+RVV10. However, when I tried to plot DOS, only RVV10 functional was implemented. Below is the output file description of functional enforced in the SCF calculation and DOS calculation. Is there any way to link DOS.x with LibXC functionals?

SCF output:
     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= RVV10-SCAN
                           (   0   0   0   0  26   5   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

##################################################
DOS output:
     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= RVV10
                           (   1   4  13   4  26   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want
###################################################

Below is the SCF input file where I enforce input_dft:
&SYSTEM
   ntyp             = 10
   nat              = 32
   ibrav            = 0
   ecutwfc         = 90
   ecutrho         = 360
   input_dft       = 'rvv10-scan'
   occupations     = 'smearing'
   degauss         = 0.000735
   smearing        = 'gaussian'
   nspin           = 2
   ...

Best,
Jing Lian Ng
2nd year graduate student at University of Texas, Austin
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