Hi, I am giving a try to SCAN+rVV10 using the master branch of QE available at https://github.com/QEF/q-e as of Sept. 24, 2017 (PWSCF v.6.2MaX). QE was compiled against libxc (trunk version > 3.0.0) and rVV10 kernel table was generated by *generate_rVV10_kernel_table.x* and copied to the pseudo dir. As a test case, I chose hexagonal boron nitride.
The issue I am facing with is that pw.x returns the same energies for input_dft = 'scan' and for input_dft = "scan+sla+pw+rw86+pbc+vv10" (i.e., for SCAN + rVV10). The code seems to identify correctly the string given to input_dft (e.g., for input_dft = 'scan' the output file gives "Exchange-correlation = SCAN ( 0 0 0 0 0 5)" and, for input_dft = "scan+sla+pw+rw86+pbc+vv10", the output files gives "Exchange-correlation = SCAN+SLA+PW+RW86+PBC+VV10 ( 1 4 13 4 3 5)"). In both cases, however, I got exactly the same energy after SCF convergence. Using the same input file with just rVV10 worked like a charm, giving a good estimate for the hexagonal boron nitride interplanar distance. Furthermore, when running pw.x with input_dft = 'rVV10' (or, for that matter, "sla+pw+rw86+pbc+vv10") I got the following in the output file: Carrying out rVV10 run using the following parameters: Nqs = 20 Nr_points = 1024 r_max = 100.000 b_value = 6.30000 beta = 0.00901 q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810 0.00161396 0.00249058 0.00375900 0.00559430 0.00824984 0.01209221 0.01765183 0.02569619 0.03733578 0.05417739 0.07854596 0.11380545 0.16482331 0.23864234 0.34545298 0.50000000 The above message does not appears in the output file when using input_dft = "scan+sla+pw+rw86+pbc+vv10". Here is the input file I am using in these tests: &CONTROL title = 'hBN' calculation = 'scf' restart_mode = 'from_scratch' outdir = './files' wfcdir = './files' pseudo_dir = "../pseudo" prefix = 'hbn' disk_io = 'default' verbosity = 'default' nstep = 400 / &SYSTEM space_group = 194 a = 2.503374 c = 6.80 origin_choice = 1 nat = 2 ntyp = 2 ecutwfc = 120 ecutrho = 480 input_dft = "scan+sla+pw+rw86+pbc+vv10" / &ELECTRONS electron_maxstep = 200 conv_thr = 1.0D-9 diago_thr_init = 1e-4 startingpot = 'atomic' startingwfc = 'atomic' mixing_mode = 'plain' mixing_beta = 0.5 mixing_ndim = 8 diagonalization = 'david' / ATOMIC_SPECIES B 10.8110000000 B.pbe-hgh.UPF N 14.0067000000 N.pbe-hgh.UPF ATOMIC_POSITIONS crystal_sg B 0.33333333333333 0.66666666666667 0.25000000000000 N 0.33333333333333 0.66666666666667 0.75000000000000 K_POINTS automatic 21 21 7 0 0 0 It seems that rVV10 is not being used at all in calculations with input_dft = "scan+sla+pw+rw86+pbc+vv10". Maybe this is an invalid combination of keywords? Regards, Claudio -- ********************************************************************* Claudio A. Perottoni Universidade de Caxias do Sul Rua Francisco Getúlio Vargas, 1130 95070-560 Caxias do Sul - RS - Brazil ********************************************************************* <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=icon> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=link> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- Enviado via UCSMail.
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