It means you started with a magnetic trial solution and at the end of
the vc-relaxation the final configuration is not magnetic. Is this
correct or an artifact of the relaxation history ?
To understand this the code performs a new scf calculation in the final
configuration starting from scratch
Okay, thanks. How to avoid that statement?. Which means structure is
non-magnetic?
On Wed, Jun 21, 2017 at 4:04 PM, stefano de gironcoli
wrote:
> this is not an error, it's a statement of what the code does and why.
> stefano
>
>
> On 21/06/2017 22:01, Manu Hegde wrote:
>
>
> Hello,
>
> I was
It is a bug in the code
On Mon, Jun 19, 2017 at 10:01 AM, Hongsheng Liu wrote:
> Dear Paolo,
> Thank you so much for your answer. But I don't understand the out of bound
> error. Is the 'out of bound' error related to the code? So we have to
> correct the code to fix this problem? Would you ple
this is not an error, it's a statement of what the code does and why.
stefano
On 21/06/2017 22:01, Manu Hegde wrote:
Hello,
I was performing 'vc-relax' calculation (LSDA) i found this message
after few cycles. After performing scf calculaion run stopped. (using
QE 5.4)
lsda relaxation :
Hello,
I was performing 'vc-relax' calculation (LSDA) i found this message after
few cycles. After performing scf calculaion run stopped. (using QE 5.4)
lsda relaxation : a final configuration with zero
absolute magnetization has been found
the program is checking
Dear users,
Please I'm doing a PHonon calculation for a monoclinic structure with ibrav
= -12.
I've tried using kpoints.x to generate q-points for lambda.x input file but
there is no negative value among the bravais lattice numbers.
Can some one please advice me on what I can do to obtain q-point
Thank you Dr. Mattioli,
I missed it some how.
On Wed, Jun 21, 2017 at 7:11 PM, Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear B S Bhushan
> Manuals often contain answers!
>
>Variable: nbnd
>
>Type: INTEGER
>*Default*:for an insulator, nbnd =
Dear users,
Please I'm doing a PHonon calculation for a monoclinic structure with ibrav
= -12.
I've tried using kpoints.x to generate q-points for lambda.x input file but
there is no negative value among the bravais lattice numbers.
Can some one please advice me on what I can do to obtain q-point
Dear B S Bhushan
Manuals often contain answers!
Variable: nbnd
Type: INTEGER
*Default*:for an insulator, nbnd = number of valence bands
(nbnd = # of electrons /2);
for a metal, 20% more (minimum 4 more)
Description:num
Dear experts,
What happens if the nbnd option is not mentioned in the script ?.
Do the code considers all possible valence bands in such situation ?.
Thank you very much for your time.
with sincere regards,
B S Bhushan
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Let me share what I have found so far. I hope someone can at least verify if
the following is correct:
1. in plot_1d routine of chdens.f90, the plotted x-axis is deltax*dble(i-1).
2. deltax = m1 / (nx - 1)
3. and m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
So in my case, m1, which is the modul
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