<div dir="ltr"><p>Hi,</p>
<p>I am giving a try to SCAN+rVV10 using the master branch of QE available at <a class="gmail-moz-txt-link-freetext" href="https://github.com/QEF/q-e">https://github.com/QEF/q-e</a> 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 <i>generate_rVV10_kernel_table.x</i> and copied to the pseudo dir. As a test case, I chose hexagonal boron nitride.<br>
<br>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.</p>
<p>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:<br>
<br>Carrying out rVV10 run using the following parameters:<br>Nqs = 20 Nr_points = 1024 r_max = 100.000<br>b_value = 6.30000 beta = 0.00901<br>q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810<br>0.00161396 0.00249058 0.00375900 0.00559430<br>0.00824984 0.01209221 0.01765183 0.02569619<br>0.03733578 0.05417739 0.07854596 0.11380545<br>0.16482331 0.23864234 0.34545298 0.50000000<br>
<br>The above message does not appears in the output file when using input_dft = "scan+sla+pw+rw86+pbc+vv10".<br>
<br>
<br>Here is the input file I am using in these tests:<br>
<br>&CONTROL<br>title = 'hBN'<br>calculation = 'scf'<br>restart_mode = 'from_scratch'<br>outdir = './files'<br>wfcdir = './files'<br>pseudo_dir = "../pseudo"<br>prefix = 'hbn'<br>disk_io = 'default'<br>verbosity = 'default'<br>nstep = 400<br>/<br>
<br>&SYSTEM<br>space_group = 194<br>a = 2.503374<br>c = 6.80<br>origin_choice = 1<br>nat = 2<br>ntyp = 2<br>ecutwfc = 120<br>ecutrho = 480<br>input_dft = "scan+sla+pw+rw86+pbc+vv10"<br>/<br>
<br>&ELECTRONS<br>electron_maxstep = 200<br>conv_thr = 1.0D-9<br>diago_thr_init = 1e-4<br>startingpot = 'atomic'<br>startingwfc = 'atomic'<br>mixing_mode = 'plain'<br>mixing_beta = 0.5<br>mixing_ndim = 8<br>diagonalization = 'david'<br>/<br>
<br>ATOMIC_SPECIES<br>B 10.8110000000 B.pbe-hgh.UPF<br>N 14.0067000000 N.pbe-hgh.UPF<br>
<br>ATOMIC_POSITIONS crystal_sg<br>B 0.33333333333333 0.66666666666667 0.25000000000000<br>N 0.33333333333333 0.66666666666667 0.75000000000000<br>
<br>K_POINTS automatic<br>21 21 7 0 0 0<br>
</p>
<p>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?</p>
<p>Regards,<br>Claudio<br>
</p>
<pre class="gmail-moz-signature" cols="72">--
*********************************************************************
Claudio A. Perottoni
Universidade de Caxias do Sul
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
*********************************************************************
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