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

[Jing Lian Ng]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230914/5ccc857e/attachment.html>