Dear Masood Yousaf,
Sorry, my mistake indeed: I forgot that XCrysDen (at least in version
1.5.53) does not recognise the Ångström units. Please try with 'local-TF'.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 8 Oct 2015, Masood Yousaf wrote:
Dear A. P. Seitsonen,
thank you for your suggestions. I will try it. Would you please explain more
about your comment "Please try multiplying your lattice vectors laterally by
two". What is motivation behind this move ? The input lattice vectors are in
accordance with the 2*2 supercell.
Best wishes
Masood Yousaf
UNIST, KOREA
On Thu, Oct 8, 2015 at 5:30 PM, Ari P Seitsonen <[email protected]>
wrote:
Dear Masood Yousaf,
Please try multiplying your lattice vectors laterally by two;
I would also try the 'mixing_mode = "local-TF"': That works
better for me in inhomogeneous systems such as slabs (ie where
there are high-density regions and vacuum).
Some other notes:
- Why not using 'ibrav = 4' and 'a', 'c' to define the lattice
vectors? You would have much better accuracy, symmetries etc.
Likewise for the coordinates, more precise digits would allow
finding symmetries etc
- Eventually the FHI potentials will need much higher cut-off
energy, I seem to remember something like 90-120 Ry for Ni...
(just for curiosity, I had the honour to share the office for
some time with the GPP, Guru of Pseudo Potentials, at FHI, from
whom the parametres of these pseudos might still originate from
;)
Good Luck from Almost-Sunny Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
=-
Ari Paavo Seitsonen / [email protected] /
http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 8 Oct 2015, Masood Yousaf wrote:
Dear Members,
Kindly have a look at the input file and suggest
why its so hard to
converge this relatively moderate system. I tried to
fix in different ways
but failed. I tried the same structure in VASP and
had no problem. I want to
calculate RAMMAN spectra and that can only be
calculated with LDA functional
in Quantum espresso. I am using QE 5.1.
&control
calculation='relax'
restart_mode='from_scratch'
pseudo_dir = '/share/QE_pseudo'
outdir='./'
prefix='Graphane'
forc_conv_thr=1.0D-4
nstep=10000
/
&system
ibrav= 0
nat= 32, ntyp= 3
nspin =2
starting_magnetization(2) = 0.7
ecutwfc =60.0
occupations='smearing'
degauss=0.002
smearing='mv',
/
&electrons
conv_thr=1.0D-9
mixing_mode='plain'
mixing_beta=0.1D0
/
&ions
ion_dynamics = 'bfgs'
/
! &cell
! cell_dynamics = 'damp-w'
! cell_factor = 10.1D0
/
CELL_PARAMETERS {angstrom}
4.9363447999999996 0.0000000000000000
0.0000000000000000
2.4681723999999998 4.2750000000000004
0.0000000000000000
0.0000000000000000 0.0000000000000000
25.0000000000000000
ATOMIC_SPECIES
C 12.0111 C.pw-mt_fhi.UPF
Ni 58.6934 Ni.pw-mt_fhi.UPF
F 18.9984 F.pw-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
C 3.116840000 3.174350000
1.386070000
C 5.584900000 3.174230000
1.386000000
C 1.882610000 1.036880000
1.385940000
C 4.350760000 1.036680000
1.385960000
C 1.882750000 2.461910000
1.888240000
C 0.648640000 0.324320000
1.888230000
C 4.350960000 2.461770000
1.888140000
C 3.116790000 0.324280000
1.888150000
C 1.882980000 2.461940000
3.476540000
C 0.648890000 0.324350000
3.476400000
C 4.351250000 2.461930000
3.476230000
C 3.117130000 0.324400000
3.476380000
C 6.819130000 3.887150000
3.951040000
C 4.351050000 3.887040000
3.950790000
C 3.116960000 1.749700000
3.950740000
C 5.585010000 1.749700000
3.950910000
Ni 6.828000000 3.886970000
5.917170000
Ni 3.131720000 0.323340000
7.993850000
Ni 4.367640000 1.035220000
10.009150000
Ni 4.359850000 3.886850000
5.916790000
Ni 0.663590000 0.323340000
7.993930000
Ni 1.899450000 1.035270000
10.009360000
Ni 5.593900000 1.749490000
5.916940000
Ni 4.365770000 2.460850000
7.993890000
Ni 5.601750000 3.172800000
10.009260000
Ni 3.125750000 1.749380000
5.916700000
Ni 1.897660000 2.460880000
7.993900000
Ni 3.133520000 3.172820000
10.009440000
F 5.584240000 3.175000000
0.000730000
F 4.350170000 1.037440000
0.000850000
F 1.882110000 1.037660000
0.000890000
F 3.116200000 3.175230000
0.000920000
K_POINTS {automatic}
5 5 1 0 0 0
--
Best Wishes
Masood Yousaf
Ulsan National Institute of Science and Technology,
Korea
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
--
Best Wishes
Masood Yousaf
Postdoctoral researcher
Ulsan National Institute of Science and Technology, Korea
Cell.: +82-010-3320-1984
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
