Dear Arles,
Thanks for your answer. I'm using the GBRV pseudopotentials family,
in which the authors indicate that "In particular, the GBRV
potentials are designed to run at a plane-wave cutoff of 40 Ry and a
charge-density cutoff of 200 Ry..." [Comp Mat Sci 81 (2104) 446). I
agree that the systems tested by the authors do not include TM
complexes, so, probably, I cannot expect a good transferability for
PS, so this could be the error's source. I'll investigate this issue.
Regards,
Reinaldo
On 01/06/18 11:47, Arles V. Gil Rebaza wrote:
Dear Reinaldo, are you sure that these values of ecutwfc = 40
and ecutrho = 200 describe your system well? Probabily you
should increase these values, in order to describe the transition
metal atom (Cu) and the total energy (forces and pressure depends
of the total energy). Try to converge the total energy of the
system respect to ecutwfc value performing self-consistent
calculation for different vaues of ecutwfc. Furthermore, for US
pseudopotential the ecutrho value is tipically 8 to 12 times
ecutwfc (see QE manual).
Best
Dr. Arles V. Gil Rebaza
Instituto de Física La Plata
La Plata - Argentina.
2018-06-01 11:20 GMT-03:00 Reinaldo Pis Diez
<[email protected] <mailto:[email protected]>>:
Dear folks,
I usually help some experimentalist fellows from the Center I
belong by calculating geometries, cell parameters, vibrational
frequencies, electronic transitions, etc, of transition metal
complexes. As the cif file is often available, I use it to
create the input file for PWScf using Virtual Nano Lab from
Quantum Wise.
Although convergence of the vc-relax job is usually achieved,
some cases are more problematic. Job ends with a high pressure
and with atomic forces far from thresholds when 'bfgs' is used
both for &ions and &cell namelists. Using 'damp' does not help
to get geometry and cell parameters optimized. Thus my (very
general) question is: does anybody know an strategy to
systematically get convergence when doing vc-relax? A link to
a tutorial or a document is welcome.
For completeness, the input of one of the problematic cases is
appended below. By the way, I'm using "Program PWSCF v.6.1
(gpu tag v1.0)" compiled with PGI compilers and MKL libraries
on a CentOS box with a Titan X (Pascal) gpu.
Thanks in advance
Reinaldo
Center of Inorganic Chemistry
Natl Univ of La Plata, Argentina
Input follows....
&CONTROL
title = 'Cu-ovatpnh2'
calculation = 'vc-relax'
restart_mode = 'from_scratch'
outdir = './'
pseudo_dir = './'
prefix = 'Cu-ovatpnh2'
etot_conv_thr = 0.0001
forc_conv_thr = 0.0004
tstress = .true.
tprnfor = .true.
nstep = 200
/
&SYSTEM
ibrav = 14
celldm(1) = 9.9320792573d0
celldm(2) = 2.0161515879d0
celldm(3) = 2.1156030541d0
celldm(4) = -0.1705259449d0
celldm(5) = -0.0219091103d0
celldm(6) = -0.2238523262d0
nat = 59
ntyp = 6
ecutwfc = 40
ecutrho = 200
input_dft = 'pbe'
occupations = 'smearing'
smearing = 'mv'
degauss = 0.005
nspin = 2
starting_magnetization(1) = 0.7
/
&ELECTRONS
conv_thr = 1d-06
mixing_beta = 0.6
mixing_mode = 'plain'
mixing_ndim = 8
diagonalization = 'david'
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
press = 0.5
/
ATOMIC_SPECIES
Cu 63.546000d0 cu_pbe_v1.2.uspp.F.UPF
C 12.010700d0 c_pbe_v1.2.uspp.F.UPF
H 1.007940d0 h_pbe_v1.4.uspp.F.UPF
N 14.006700d0 n_pbe_v1.2.uspp.F.UPF
O 15.999400d0 o_pbe_v1.2.uspp.F.UPF
S 32.065000d0 s_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
C 0.082231085 0.204570350 0.616545553
C 0.917768915 0.795429650 0.383454447
C 0.172973917 0.203448044 0.733466608
C 0.827026083 0.796551956 0.266533392
H 0.367673209 0.258122966 0.770942028
H 0.632326791 0.741877034 0.229057972
C 0.987334077 0.125087827 0.797766960
C 0.012665923 0.874912173 0.202233040
H 1.019591574 0.112838755 0.892010655
H -0.019591574 0.887161245 0.107989345
C 0.756454381 0.067986708 0.729401520
C 0.243545619 0.932013292 0.270598480
H 0.580696185 0.004985342 0.755622580
H 0.419303815 0.995014658 0.244377420
C 0.224564542 0.266351629 0.518206870
C 0.775435458 0.733648371 0.481793130
H 0.388829444 0.346391746 0.560989945
H 0.611170556 0.653608254 0.439010055
H 0.304022379 0.192372172 0.457292153
H 0.695977621 0.807627828 0.542707847
C 0.956901991 0.245893003 0.340167231
C 0.043098009 0.754106997 0.659832769
H 0.022416710 0.153595990 0.313033710
H 0.977583290 0.846404010 0.686966290
C 0.771131988 0.269306261 0.255617666
C 0.228868012 0.730693739 0.744382334
C 0.652850645 0.378765293 0.282708985
C 0.347149355 0.621234707 0.717291015
C 0.462994923 0.392175655 0.192940332
C 0.537005077 0.607824345 0.807059668
C 0.403148927 0.302768506 0.084001267
C 0.596851073 0.697231494 0.915998733
H 0.259814627 0.314740185 0.016757517
H 0.740185373 0.685259815 0.983242483
C 0.525750373 0.196269824 0.058490144
C 0.474249627 0.803730176 0.941509856
H 0.478830729 0.128376775 0.971151210
H 0.521169271 0.871623225 0.028848790
C 0.705969389 0.179966480 0.142934709
C 0.294030611 0.820033520 0.857065291
H 0.804698818 0.098652977 0.124221693
H 0.195301182 0.901347023 0.875778307
C 0.184454672 0.523754793 0.135830920
C 0.815545328 0.476245207 0.864169080
H 0.287576875 0.544363666 0.053314825
H 0.712423125 0.455636334 0.946685175
H 0.118308380 0.611071476 0.178999457
H 0.881691620 0.388928524 0.821000543
H 0.013394359 0.440437861 0.110093147
H 0.986605641 0.559562139 0.889906853
N 0.053284394 0.319764373 0.444382321
N 0.946715606 0.680235627 0.555617679
O 0.705759527 0.466685324 0.381694456
O 0.294240473 0.533314676 0.618305544
O 0.356827705 0.498376849 0.225196110
O 0.643172295 0.501623151 0.774803890
S 0.766003561 0.110202377 0.587178900
S 0.233996439 0.889797623 0.412821100
Cu -0.000000000 0.500000000 0.500000000
K_POINTS {automatic}
3 3 3 0 0 0
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