maxhutch/deprecated-quantum-espresso

SCAN+rVV10

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caperott commented

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. QE was compiled against libxc (trunk, > 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 energies after SCF convergence,

 one-electron contribution =     -24.10068669 Ry
 hartree contribution      =      19.84906654 Ry
 xc contribution           =      -0.85528009 Ry
 ewald contribution        =     -32.41964182 Ry

Using the same input file with (only) rVV10 worked like a charm, giving the correct interplanar distance for hexagonal boron nitride. Furthermore, when running pw.x with input_dft = 'rVV10' (or "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

Gradients computed in Reciprocal space

The above message does not appears in the output file when using input_dft = "scan+sla+pw+rw86+pbc+vv10".

It seems that rVV10 is not being used in calculations with input_dft = "scan+sla+pw+rw86+pbc+vv10"...

Here is the input file I used 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

Regards,
Claudio

pchuy1906 commented

Hi Claudio,
I have the same problem. How can you solve this problem?
Thanks,
Huy

caperott commented
pchuy1906 commented

I see. Thank you!
Huy