hi every one
in my one of lithium adsorbed graphene system , i calculated pdos .
output file creates 1s orbital and 2p orbital file .i dont understand why
lithium atom generates p orbital pdos file.below i attach outputs of
this.please explain one ...thanks in advance.
&projwfc
outdir = '/ho
Dear mahendra
Do you use mixing mode=`local-TF`
?
If you deal with a mono layer you have to use that in &electron card
Set ecutrho 5 times of ecutwfc.
If these not work reduce mixing beta value.
Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 21, 2015 8:51 PM, "Mahen
Dear Bahadır salmankurt
*Thankyou for your guidance. I will try your suggestions.*
*Regards*
*Mahendra Jalkhediya*
*IIT Kanpur *
On Wed, Jul 22, 2015 at 2:11 AM, Bahadır salmankurt
wrote:
> Dear Mahendra Jalkhediya
>
> by the way, adding some bands also ( nbnd command) may effect the result.
Dear Mahendra Jalkhediya
by the way, adding some bands also ( nbnd command) may effect the result.
a couple of days ago I could handle converge problem for slab by changing
these parameters; nbnd, mixing_beta, mixing_mode, smearing, degauss,
pseudopotantial, atomic position and lattice vectors.
Dear Giovanni Cantele and Bahadır salmankurt
*I will modify my input file as you suggested and will update you
what happens.*
*Regards*
*Mahendra Jalkhediya*
*IIT Kanpur*
On Wed, Jul 22, 2015 at 1:15 AM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:
> sorry, I meant “only GAMMA point”
sorry, I meant “only GAMMA point” but the automatic corrector did not
agree!!
Giovanni
> On 21 Jul 2015, at 21:39, Giovanni Cantele
> wrote:
>
> only game point could be not enough. As far as I understand, you have all
> norm conserving pseudo potentials, in this case using ecutrho > de
only game point could be not enough. As far as I understand, you have all norm
conserving pseudo potentials, in this case using ecutrho > default = 4 *
ecutwfc is useless and produces only a waste of computational time!
Giovanni
> On 21 Jul 2015, at 18:21, Mahendra Jalkhediya
> wrote:
>
> I
Dear Mahendra Jalkhediya,
Please try to reduce mixing beta , degaouss or change pseudopotantial if
possible.
Hope this work
Regards
Bahadir
2015-07-21 19:21 GMT+03:00 Mahendra Jalkhediya <
jalkhediya.mahen...@gmail.com>:
> I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K
I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K
atom, 9 Mo atoms, 18 S atoms ). I did simulation for vc-relax but the
simulation result is :-"convergence NOT achieved after *** iterations:
stopping". I tried it by changing different parameters but same problem is
coming. Here
On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma
wrote:
Warning: card O 7.415217.415213.21396 ignored
> Warning: card O 3.087923.087927.28917 ignored
>
this may signal a serious error: you have listed more than "nat" atoms
> Error in routine read_
Is anybody using SCSL, Sun Performance, NEC ASL libraries for FFTs
(preprocessing options: -D__SCSL, -D __SUNPERF, -DASL, -DMICRO)?
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
Not yet
Paolo
On Tue, Jul 21, 2015 at 6:47 AM, DHIRENDRA VAIDYA <
dhirendra22121...@gmail.com> wrote:
> Is PAW+HSE now available in QE 5.2?
>
> --
> --
> Dhirendra
>
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Hello,
I did experimental work on Ni-Zn ferrite systems for 10years and now i am
interested in doing DFT calculations.i am very new to quantum espresso and
installed espresso-5.2 recently on y laptop.i tried to write input file for
NiZn ferrite after reading some samples files on Fe, FeO, Ni,
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