90, define def(3) as complex.
> More here:
> http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
> 2F&view=rev&sortby=rev&sortdir=down&revision=11040
>
> P.
>
> On Thu, 2014-07-24 at 13:48 +0400, Alexander G. Kvashnin wrote:
> > D
? I guess that this is not
relates with input file. Maybe something happen during the compilation
process?
I used Intel compilers with MKL libraries.
Thank you in advance!
--
*Sincerely yours,*
*Alexander G. Kvashnin *
*= PhD Student Moscow
I
itals!
>
> Giovanni
>
>
>
> On 04 Apr 2014, at 13:30, Alexander G. Kvashnin
> wrote:
>
> Dear Giovanni,
>
> Thank you for your quick answer!
> As I understand correctly, I am not able to calculate correct PDOS while I
> have no d orb
Dear Giovanni,
Thank you for your quick answer!
As I understand correctly, I am not able to calculate correct PDOS while I
have no d orbitals in the pseudo?
*--*
*Sincerely yours,*
*Alexander G. Kvashnin *
*=PhD Student Moscow
Institute of
I am sorry, I forgot to attached my calculated DOS. Here I attached a
picture with my obtained DOS, where you can see that there is no
contributions from both Na and Cl to the conduction band region.
* --*
*Sincerely yours,*
*Alexander G. Kvashnin
-0.5 -0.5
K_POINTS automatic
6 6 6 0 0 0
&inputpp
outdir='./'
prefix='nacl'
ngauss=1, degauss=0.02
DeltaE=0.05
Emin=-15.0, Emax=15.0,
filpdos='nacl.k'
/
Any suggestion are welcome!
Thank you in advance!
*--*
*Sinc
size of the
system or for what kind of jobs should I get an advantage with GPU rather
than CPU?
Thank you!
*--*
*Sincerely yours,*
*Alexander G. Kvashnin *
*=PhD Student Moscow
Institute of Physics and Technology http://mipt.ru/
<h
the following
mpirun -np 2 /qe-dir/bin/pw-gpu.x -in input > output
And it will start with 2 MPI process and get 2 GPUs on my host. Is it
correct?
Thanks!
*--*
*Sincerely yours,*
*Alexander G. Kvashnin *
*= PhD Student Moscow
Institute
000)
/lib64/ld-linux-x86-64.so.2 (0x003c8d00)
Thank you in advance!
*--*
*Sincerely yours,*
*Alexander G. Kvashnin *
*=PhD Student Moscow
Institute of Physics and Technology http://mipt.ru/
<http://s.wisestamp.com/link
-0.009799755 3.916644416 -0.001504366
***
***
H0.0 0.0 0.00000
CELL_PARAMETERS
4.669187146 0 0
0 16.10277883 0
0 0 18.90359168
K_POINTS {automatic}
10 1 1 0 0 0
Thank you!
--
Sincerely yours
*Alexander G. Kvashnin*
--
I compiled it with gfortran, and also did it with g95, but I also have this
error
On 4 October 2011 23:18, Paolo Giannozzi wrote:
>
> On Oct 4, 2011, at 23:03 , Alexander G. Kvashnin wrote:
>
> > Yes, I check that, it works
>
> it is the same as your case (H atom with
Yes, I check that, it works
On 4 October 2011 13:27, Paolo Giannozzi wrote:
>
> On Oct 4, 2011, at 22:23 , Alexander G. Kvashnin wrote:
>
> > I'm using QE 4.2.1.
> > 4.1.3 and 4.3 also didn't work
>
> go into tests/ and run "./check-pw.x.j lattice-ibrav
I'm using QE 4.2.1.
4.1.3 and 4.3 also didn't work
On 4 October 2011 13:21, Paolo Giannozzi wrote:
>
> On Oct 4, 2011, at 21:34 , Alexander G. Kvashnin wrote:
>
> > from calbec : error # 1
> > size mismatch
>
> > Has anyone known what'
I try to use GGA pseudos I haven't got this error, and calculation
done successfully
Has anyone known what's problem? input file attached.
Thanks for any advice
--
Sincerely yours
*Alexander G
d to the letter.
--
Sincerely yours
*Alexander G. Kvashnin*
First year of master degree study
Moscow Institute of Physics and Technology http://mipt.ru/
141700, Ins
ment of Physics, Chemistry, and Biology (IFM), Linkoping University,
>> Sweden
>> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
>> Russia,
>> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>
>>
>>
interrupted step?
Thank you!
--
Sincerely yours
*Alexander G. Kvashnin*
Student
Moscow Institute of Physics and Technology http://mipt.ru/
141700, Institutsky lane 9
I'm sorry for my question. Please if you can, don't spread it on pw_forum.
Thank you.
Sorry...
On 18 March 2011 20:08, Alexander G. Kvashnin wrote:
> Hello QE user,
>
> While I running my file for band structure calculation in out file I saw
> the error message :
>
>
7;,
filband='carbon.band',
lsym=.true.,
/
Thank you!
--
Sincerely yours
Alexander G. Kvashnin
Student
Moscow Institute of Physics and Technology h
391 3733 Fax Office: +98311 391 3746
>> --
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
>
OK, I'll try to contact with my administrator again and solve this problem
about machine.
Thank you!
On 8 March 2011 12:14, Paolo Giannozzi wrote:
> Alexander G. Kvashnin wrote:
>
> > Previously I used also 16 nodes, when I calculate with ABINIT and there
> > is no
> Maybe, you should ask your administrator whether there is such a policy ...
>
> zhou huiqun
> @earth sciences, nanjing university, china
>
>
> ----- Original Message -
> *From:* Alexander G. Kvashnin
> *To:* PWSCF Forum
> *Sent:* Tuesday, March 08, 2011 12:24
gt;
> >
> >
> > : Huiqun Zhou
> > : 7 ?? 2011 ??. 7:52
> > : PWSCF Forum
> > : Re: [Pw_forum] problem in MPI running of QE (16 processors)
> >
> > How did you apply numbe
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --
> *From:* Alexand
Hello,
I have some problem when I ran parallel version of QE (16 procs), I saw next
line in output file
Parallel version (MPI), running on 1 processors
And it works using only 1 processor, but there is MPI version.
Help me please in my problem
Thank you!
--
Sincerely yours
Alexander G
Add my email to this mailing list, please
--
Sincerely yours
Alexander G. Kvashnin
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110304/2980f7ed/attachment.htm
26 matches
Mail list logo
