Dear Laurence,
Thanks a lot. I will follow your advices.
Kakhaber Jandieri
Quoting Laurence Marks :
> One general comment: be aware that what you are seeing in both cases
> is (deliberately) a "WARNING", not an "ERROR". You are correct that
> you need to be car
course with reduced value of
RTM(N))?
Excuse me for so long letter.
Beforehand thankful,
Kakhaber Jandieri
Quoting Laurence Marks :
> Do grep -e :MIN *.ouptputM -- you need to keep going.
>
> On Thu, Jan 20, 2011 at 12:30 PM, Kakhaber Jandieri
> wrote:
>> Dear Wien2k users,
imilar question in mailing list (Ghosh SUDDHASATTWA, /Sat Jul 24
05:54:54 CEST 2010) but unfortunately without any replied suggestions.
Beforehand thankful,
Kakhaber Jandieri
/
Dear Wien2K users,
I am trying to relax GaAs surface with pair of nitrogen impurities.
For that I construct the supercell with 96 atoms ( Spacegroup: 6_Pm. No
inversion symmetry).
In total I have 12 layers with 8 atoms in each.
First (bottom) layer consists of hydrogen atoms (for passivation).
Nex
would NOT use 100 geometry steps
> and save only every 10 steps. Usually in much fewer steps you should
> get a decent geometry.
>
> PPS: check the :log file. You can see which programs are called with
> which options.
>
> Am 22.10.2010 18:43, schrieb Kakhaber Jandieri:
>
forward for your additional advices and explanations.
Thank you once again.
>
> Am 22.10.2010 18:43, schrieb Kakhaber Jandieri:
>> Dear wien2k users,
>>
>> I cannot re-run structural optimization without initialization.
>> When I use "mini.position" from w2
prior scf cycle.
Ofcourse this is not what I want. The maximal time limit on our
cluster is 240h and for large surface calculations I am forced to
interrupt and continue the same task several times.
I will be extremely thankfull for any advices and suggestions.
Dr. Kakhaber Jandieri
Departm
rehand thakful,
Dr. Kakhaber Jandieri
Department of Physics
Philipps University Marburg
Tel:+49 6421 2824159 (2825704)
yway, in your case, with a crash in lap0, it will not matter at
> all: the execution time of lapw0 is marginal compared to the
> duration of 1 iteration.
>
> Stefaan
>
>
> On 22/10/2010 12:57, Kakhaber Jandieri wrote:
>> Dear wien2k users,
>>
>> I am perfor
01'
Beforehand thankful for any advices,
Dr. Kakhaber Jandieri
Department of Physics
Philipps University Marburg
Tel:+49 6421 2824159 (2825704)
mpi task at a
> time.
>
> On Fri, Oct 8, 2010 at 9:23 AM, Kakhaber Jandieri
> wrote:
>
>> Dear WIEN2K users
>>
>> I use WIEN2K_09.1 compiled with /opt/intel/mpich-1.2.5.3/bin/mpif90,
>> /opt/intel/mkl/10.0.1.014/lib/em64t. on a cluster of dual core AMD
>
Dear WIEN2K users
I use WIEN2K_09.1 compiled with /opt/intel/mpich-1.2.5.3/bin/mpif90,
/opt/intel/mkl/10.0.1.014/lib/em64t. on a cluster of dual core AMD
Opteron processors.
Recently I was faced with the following problem.
I ran the task with MPI parallelization. The execution of the task wa
Dear Wien2K users,
As I wrote in my previous letters, I am trying to minimize the atom
positions in GaP supercell where one of the P atoms is replaced by N-N
interstitial molecule.
I found some strange (in my opinion) behaviour of "mini".
Apparently the convergence was achieved after 18 scf cycle
> 2*RMT(N)= 1.166 A.
Thank you very much for reply.
Best wishes,
Kakha
E.A.Moore wrote:
> -Original Message-
> From: Kakhaber Jandieri [mailto:Kakhaber.Jandieri at physik.uni-marburg.de]
> Sent: 06 July 2010 15:28
> To: A Mailing list for WIEN2k users
> Subject: R
Dear Lyudmila,
My final goal is to study the influence of these interstitial structures
on the structural factor.
Of course, the lattice parameters will be changed and it will have the
influence on the structural factor along with influence of atom
displacements.
But, as far as I know, the determ
Dear Elaine,
Excuse me.
In my previous letter by mistake I showed the structure file for relaxed
GaBAs supercell, not for GaNP.
Here is the "correct" structure file:
Title
P 16 111 P-42m
ave just replaced P by N on four sites.
>
> Are you trying to add an interstitial N2 molecule? If not why do you need two
> N atoms?
>
> Elaine A. Moore
>
>
> From: Kakhaber Jandieri [Kakhaber.Jandieri at physik.uni-marburg.de]
> S
ure in the correctness of
these procedures, but just now I do not know the correct alternative.
Best wishes,
Kakha
shamik chakrabarti wrote:
> Dear Kakhaber Jandieri Sir,
>
> First of all I am sorry because I am
> not able to answer your question in
> Hello,
> first of all I think you can't replace one atom by a pair of atoms.
> Set 5% less RMT for all types of atoms instead of reduction of RMT of N only
> and run mini.
> best wishes.
> swati
>
> --- On Sun, 4/7/10, Kakhaber Jandieri physik.uni-marburg.de> wrot
In addition to my previous letter.
I thought that may be the problem is in very large difference between the
RMT(Ga,P)=2.0 and RMT (N)=1.0, but I cannot increase the RMT(N) because
of overlapping spheres and, on the other hand, I cannot decrease the RMT(Ga,P)
because of charge leakage.
Coul
Dear Wien2k users!
I am trying to minimize the GaP supercell with Nitrogen-Nitrogen interstitial
pair using
min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001'
I constructed the supercell with 64 atoms and replaced one P atom by the pair
of interstitial N atoms.
After 16 cy
nnot do so.
>
> Please read the requirements for k-parallelization in the UG.
>
> Kakhaber Jandieri schrieb:
>>
>>> No, there was no change!
>>>
>>> Did you set "shared memory" ?? This would also explain why
>>> everything runs on
>>
ant to couple TWO different PCs, you cannot do so.
>
> Please read the requirements for k-parallelization in the UG.
Thank you very much. I will try USE_REMOTE 1 preliminary providing the
access to the nodes without password supply.
> Kakhaber Jandieri schrieb:
>>
>>&g
> No, there was no change!
>
> Did you set "shared memory" ?? This would also explain why
> everything runs on
> one machine ??
Yes, I set "shared memory" for both versions of WIEN2K and accordingly
I have setenv USE_REMOTE 0 in parallel_options.
>
es not work
at all. May be there is some restriction in WIEN2K_09.1 preventing
different k-processes to be ran on the same node and this is the
reason of the crash in parallel lapw1?
Is such suggestion reasonable?
I will be extremely thankful for your additional advices.
> Kakhaber Jandieri
for additional information. As I wrote in my previous letters, in
WIEN2k_08.1 k-point parallelization works, but all processes are
running on master node and all other reserved nodes are idle. I forgot
to mention: this is true for lapw1 only. Lapw2 is distributed among
all reserved nodes.
Thank
contain single process per node,
node130, node127, node120 remain idle.
I can't understand:
1) Why lapw1 works in combined parallelization mode, while it crashes in
k-point parallelization mode.
2) Why node130, node127, node120 remain idle.
I will be thankful for any pointers.
Kakhaber Jan
e solution might be the ?nolocal option in
mpirun command, but the result was the same.
I will be extremely thankful for any suggestion.
Kakhaber Jandieri
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Maxim Rakitin wrote:
> I'm seeing all your previous message. It begins by "Dear Wien2k Users
> and Developers," and ends by "I will be thankful for any suggestions.
> Kakhaber Jandieri". Have you attached something? There is a rule that
> your attachments s
Dear Wien2k Users and Developers,
In the mailing-list I can see only the fragment of my previous letter. It was
much longer.
Could someone explain the reason?
Excuse me for a simple question but I am novice in Wien2k.
Kakhaber Jandieri
Dear Wien2k Users and Developers,
I am trying to install Wien2k_08.1 on Linux claster:
Kernel - 2.6.26/amd64
Operating System - Debian GNU/Linux v5.0 ("lenny")
Queuing System - SUN GridEngine 6.2u5
CPU(s): Dual Opteron 270 (DualCore 2.0GHz)
Dual O
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