maxhutch / deprecated-quantum-espresso Goto Github PK

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

This content in my espresso.pwi file
&CONTROL tstress = .false. tprnfor = .false. prefix = 'pwscf' calculation = 'scf' verbosity = 'low' nstep = 500 / &SYSTEM !nbnd = 1500 tot_charge = 1.0 !nbnd = 900 ecutwfc = 47.0 ecutrho = 323.0 nosym_evc = .true. occupations = 'smearing' degauss = 0.0002 smearing = 'gaussian' ntyp = 3 nat = 4 ibrav = 0 / &ELECTRONS electron_maxstep = 500 scf_must_converge = .true. mixing_mode = 'plain' conv_thr = 1.0d-7 !startingpot = 'file' !startingwfc = 'file' / &IONS / &CELL / ATOMIC_SPECIES Cuh 63.546 Cuh.pbeVVS.UPF Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF Al 26.9815385 Al.pbe-nl-rrkjus_psl.1.0.0.UPF K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS angstrom 14.0000000000000 0.00000000000000 0.00000000000000 0.00000000000000 14.0000000000000 0.00000000000000 0.00000000000000 0.00000000000000 14.0000000000000 ATOMIC_POSITIONS angstrom Si 14.683619341 11.831562542 3.547137161 Si 14.789274020 3.590366359 4.174226181 O 6.879276007 6.347356871 4.182537349 O 15.166903788 3.787248527 5.748084828

But I get the error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from card_atomic_positions : error # 2
ATOMIC_SPECIES must be present before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I think you need improve parser file. Plz

ld1.x gives ' inconsistent rcutv' even when rcutv is positive.
No update of the default value?

When I run phonon_dos.x, I am getting this error in the hcp ttrinp file due to the presence of the "X" characters there. The error goes when I replace the "X" by numbers, say 1. Any help?

I am getting this error when I run phonon_dos.x. It seems there is a big small endian problem with the "partial_DOS" file, but I am not sure how to resolve this problem. Can you please help?

Cheers,
Sherif Tawfik
UTS

Hi,

I'm trying to reproduce example 15 to calculate Infrared and Raman spectrum. I was able to successfully run pw.x, ph.x and dynmat.x for the ZnO example.

But I could not run the last step plot_command_zno.cmd which requires a file plotdata_zno.dat. This file exists in your example directory, but apparently is not created at the end of dynmat.x. I went through run_example and realized that file needs to be created from output using the following command.

awk 'NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}' zno.dm.out > plotdata_zno.dat

Adding this information to README will make it helpful to reproduce the data.