On 13.01.2015 09:14, Muhammad Sajjad wrote:
Thank you for guidance. before I was running ./*eos.job
./*rhomb.joband./*tetra.job.
Now I should run simply "runsp_lapw".
No.
On Tue, Jan 13, 2015 at 1:00 AM, Peter Blaha wrote:
You have to edit the scriptseos.job ... (last line
Dear Bala
Thank you for guidance. before I was running ./*eos.job
./*rhomb.joband./*tetra.job.
Now I should run simply "runsp_lapw". What is the complete command? Does it
mean, that I need to run only once or what about rhomb and tetra jobs?
>From wien2k site I am reading a document (a p
You have to edit the scriptseos.job ... (last line in your
instructions) and select runsp_lapw instead of run_lapw
On 01/12/2015 05:09 PM, Muhammad Sajjad wrote:
Dear L. Dobysheva and S. Cottenier
The said error is is still persisting. I am following the steps sent by
one of my friend
Dear L. Dobysheva and S. Cottenier
The said error is is still persisting. I am following the steps sent by one
of my friends and attached herewith. I run an SCF first and then followed
these steps. Also I have select spin but same error is appearing. Truly
speaking it is my lack of knowledge in ca
On 12.01.2015 15:00, Muhammad Sajjad wrote:
Right . when I select the spin i found error in the start (eos___0.0
DSTART ENDS
1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w
LAPW0 END
LAPW1 - Error
> stop error
ERROR status in eos___0.0
I think that program is mixing spin-polarized and non-s
Right . when I select the spin i found error in the start (eos___0.0
DSTART ENDS
1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w
LAPW0 END
LAPW1 - Error
You probably tried a spin-polarized calculation in the same folder where
you ran a non-spin-polarized one before. Don't do that, reinitial
Right . when I select the spin i found error in the start (eos___0.0
DSTART ENDS
1.264u 0.008s 0:01.27 99.2% 0+0k 0+200io 0pf+0w
LAPW0 END
LAPW1 - Error
> stop error
ERROR status in eos___0.0
)
I varied the volume from -16 to 10 with step of 2. In tetra and rhomb case
i change from -6 to 6 wit
On 12.01.2015 14:20, Muhammad Sajjad wrote:
Please explain what do you mean by "And do
pay attention that you are in the minimum of energy in all the three
calculations."
When you calculate c11,c12,c44 you make three sets of changing the
lattice parameters. In each set (in first, for example,
Dear L. Dobysheva
Thank you for suggestions. Please explain what do you mean by " And do pay
attention that you are in the minimum of energy in all the three
calculations." I could not understand what to do?
Also do I need to select spin-polarization?
True Regards
On Mon, Jan 12, 2015 at 5:58 PM,
On 11.01.2015 17:23, Muhammad Sajjad wrote:
Although change of XC potential provides C44 values
very close to that of experimental study but other elastic constants
C11, C12 deviates widely.
I got negative values.
Negative because you took too small number of k-points
What number of k-poi
I have repeated the calculations many times but could not get the
comparable values. Although change of XC potential provides C44 values very
close to that of experimental study but other elastic constants C11, C12
deviates widely. As I am doing first time such calculations so do not have
much idea
Dear P. Bala
I did not select the spin. sometime I got negative values. What number of
k-points i should select then?
Kind regards
On Sun, Jan 11, 2015 at 5:18 AM, Peter Blaha
wrote:
> Did you make a spin-polarized calculation ???
> C44 gets soft without magnetism (phase transition to non-magnet
Did you make a spin-polarized calculation ???
C44 gets soft without magnetism (phase transition to non-magnetic fcc/hcp Fe)
And 3000k (in the full BZ) for Fe ??? Very inaccurate.
Am 10.01.2015 um 18:42 schrieb Muhammad Sajjad:
Dear Users
I am using WINE2K 11 version and computing elastic const
On Sun, Jan 11, 2015 at 03:05:05AM +0800, Muhammad Sajjad wrote:
> Dear Dr. Victor
> I am learning how to compute elastic constant. So I am keeping my case
> simple. So I found the given reference values from a paper in which
> theoretical results were compared with these values. Could you please m
Dear Dr. Victor
I am learning how to compute elastic constant. So I am keeping my case
simple. So I found the given reference values from a paper in which
theoretical results were compared with these values. Could you please make
your wording simple as I am at the learning stage in this direction.
On Sun, Jan 11, 2015 at 01:42:59AM +0800, Muhammad Sajjad wrote:
> Dear Users
>
> I am using WINE2K 11 version and computing elastic constants for Fe.
>
> The computed elastic constants are
> c11 = 304.760951
> c12 = 118.317319
> c44 = 367.255487
>
> I want to compare these values with
> C11 = 2
Dear Users
I am using WINE2K 11 version and computing elastic constants for Fe.
The computed elastic constants are
c11 = 304.760951
c12 = 118.317319
c44 = 367.255487
I want to compare these values with
C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa
Please suggest the possible solution. I
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