Dear Wien2k community,
I am trying to compile Wien2k 12 in a Intel system (besides the IBM one)
using ifort 12.1.0 (icc and mkl in the
correspondent composer_xe_2011_sp1.7.256) , Intel MPI 4.0.1.007 and FFTW
3.3 . Compilation goes fine except for the mpi version of lapw0, where I
found the
Dear Prof. Blaha, Albertini and Wien2k community,
I am facing the same problem described by Prof. Albertine (in a
IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail).
I am obviously very interested in solving this. If you have any news,
please comment. If you need
is to declare a new
integer in xcpot3.F called IFFT3_g1
then replace the above call with
IFFT3_g1=IFFT3_g
CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM)
This works for me.
Sincerely,
Oliver Albertini
On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof. Blaha
effective
mass.
Well, it is obviously a much more computationally expensive procedure,
but I believe it is the reliable way to do it.
Perhaps, the reference Physical Review B 79, 241312 (R) (2009) could
help you.
All the best,
Luis Ogando
2013/1/23 alonofrio at comcast.net
Hi Arturo,
Try
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017207.html
The first suggestion given by Prof. Marks solved a similar problem to
me.
All the best,
Luis
2013/2/6 Arturo artginer at bifi.es
Hi,
We are trying to run wien2k v12,
is to add the library mkl_blacs_openmpi_lp64
to this line?
Regards
El 06/02/13 13:32, Luis Ogando escribi?:
Hi Arturo,
Try
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017207.html
The first suggestion given by Prof. Marks solved a similar problem to
me.
All
openmpi
compiler.
Regards!!
Arturo
El 06/02/13 14:04, Luis Ogando escribi?:
Hi Arturo,
You have to check the compilation options for the parallel version
(not the serial one) and change-lmkl_blacs_lp64by
-lmkl_blacs_openmpi_lp64in theRP_LIB(SCALAPACK+PBLAS):line
,
Luis Ogando
---
SEQUENTIAL VERSION:
Current settings:
O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -DFFTW3 -traceback
L Linker Flags:$(FOPT)
-L
Dear Wien2k community,
Is there any recommended flavor and version of an MPI compiler to use
with Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on
Intel(R) 64, Version 12.0.3.174 Build 20110309 ?
All the best,
Luis Ogando
-- next part
goes down to the drain.
I am using open mpi 1.6. Do you recommend any older version ??
All the best,
Luis Ogando
2013/2/20 Laurence Marks L-marks at northwestern.edu
One that works.
Some versions of openmpi have problems although that is probably the
best option
Thank you Prof. Blaha !! By now, this is an infinite potential barrier
to me !! [?]
All the best,
Luis Ogando
2013/2/20 Peter Blaha pblaha at theochem.tuwien.ac.at
Intel-mpi works of course very smoothly, but it is not free ...
Am 20.02.2013 17:29, schrieb Luis
Not infinite, but a high one !! [?]
Many thanks,
Luis Ogando
2013/2/20 Fecher, Gerhard fecher at uni-mainz.de
but you may try it for free
http://software.intel.com/en-us/intel-mpi-library-evaluation-options
... if 500$ are an INFINITE barrier
Ciao
Gerhard
I will check it !
Thanks again,
Luis Ogando
2013/2/20 Peter Blaha pblaha at theochem.tuwien.ac.at
On an SMP machine make sure you have in $WIENROOT/parallel_options
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
Am 20.02.2013 17:45, schrieb Luis Ogando:
Dear Prof
,
Luis Ogando
2013/2/20 Peter Blaha pblaha at theochem.tuwien.ac.at
On an SMP machine make sure you have in $WIENROOT/parallel_options
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
Am 20.02.2013 17:45, schrieb Luis Ogando:
Dear Prof. Marks,
Thank you very much
N.B., make sure to use the right blacs version when linking, this changes
with the different flavors of mpi. I often forget to do this.
Me too !! :)
Thank you again ! I am aware of your valuable advices !
All the best,
Luis Ogando
2013/2/22 Laurence Marks L
,
Luis Ogando
==
Processor: IBM PowrPC 970+
Compilers: XLC 11.1 and XLF 13.1
MPI: MPICH-MX 1.2.7 (the problem occurs in the sequential version, parallel
version not yet tested
. That is very dangerous.
On Fri, Mar 15, 2013 at 11:27 AM, Luis Ogando lcodacal at gmail.com wrote:
Dear WIEN2k community,
I am trying to use WIEN2k 12.1 in the Spanish Supercomputing Network
(RES), more specifically, the TIRANT machine at Valencia University
(PowerPC
processors and XLF
a print statement after line 516 into the code and compare the
output with
case.energy.
Am 15.03.2013 17:27, schrieb Luis Ogando:
Dear WIEN2k community,
I am trying to use WIEN2k 12.1 in the Spanish Supercomputing
Network (RES), more specifically, the TIRANT machine at Valencia
Dear Prof. Blaha, Marks and WIEN2k community,
First of all, I would like to thank your comments on my IBM/XLF problem.
About the suggestion given by Prof. Blaha, people from RES believe that
the problem is in the writing of case.energy (number of lines, ...) and not
in the reading. Could
--
From: Gavin Abo gs...@crimson.ua.edu
Date: 2013/4/8
Subject: Re: [Wien] -machinefile _HOSTS_
To: Luis Ogando lcoda...@gmail.com
Dear Luis,
You probably should have mentioned that you are using 'mpiexec_mpt' not
'mpiexec'.
-machinefile is an option for mpiexec [http://linux.die.net/man/1
Dear Prof. Marks,
Any news about Intel(R) Math Kernel Library 10.3 Update 3 for Linux*
OS ?
Is it safe (to the best of your knowledge, of course) ?
All the best,
Luis
2013/5/3 Laurence Marks l-ma...@northwestern.edu
For general information. The Version 12 of
Thank you very much !!
Luis
2013/5/6 Laurence Marks l-ma...@northwestern.edu
I know of no issues.
On Mon, May 6, 2013 at 9:10 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof. Marks,
I am sorry ! I was not clear !
Actually, I was asking about the MKL
Thanks Gavin !
Luis
2013/5/6 Gavin Abo gs...@crimson.ua.edu
FYI, if you have icc, you could try to check it with the test code at:
http://software.intel.com/en-**us/forums/topic/390568http://software.intel.com/en-us/forums/topic/390568
On 5/6/2013 6:57 AM, Luis Ogando wrote:
Dear
Hi Sajjad,
Please see :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07175.html
In my case, the changes in vresp.F gave rise to compilation errors, but
my problem was solved changing only fft_modules.F.
All the best,
Luis
2013/5/18 Muhammad Sajjad sajja...@gmail.com
(*)
---
Luis
2013/5/20 Muhammad Sajjad sajja...@gmail.com
Hi Luis
thank you. but this link it not running? is it right?
On Mon, May 20, 2013 at 8:30 PM, Luis Ogando lcoda...@gmail.com wrote:
Hi Sajjad,
Please see :
http
. this morning when i tried to run a simple SCF, an
error occurred on pressing x nn in initial calculations, and the error is
sh: line 22: x: command not found
DO you know what the problem is?
Thank you.
Regards
On Mon, May 20, 2013 at 8:50 PM, Luis Ogando lcoda...@gmail.com wrote:
Hi
In case you are performing a volume optimization, the file case.vol is
what you want.
For other kinds of optimization, I believe that equivalent files will be
written. Just check the outputs.
All the best,
Luis
2013/5/21 Sanjeev K. Srivastava sanj...@phy.iitkgp.ernet.in
Hi Sanjeev,
Completing my previous message, if you want the expression to plot
the Birch-Murnaghan
or Murnaghan fitting curves, the parameters are in case.outputeos, but you
will have to generate the points by yourself.
All the best,
Luis
2013/5/21 Sanjeev K.
probably 50 % or so more (for eigenvectors and other arrays).
Without inversion (complex case), you need twice as much memory.
PS: more exact values: take a know case and look at a top command while
lapw1 is running.
Am 11.06.2013 14:30, schrieb Luis Ogando:
Dear WIEN2k community
Dear WIEN2k community,
I am trying to use WIEN2k 12.1 in a SGI cluster. When I perform parallel
calculations using just one node, I can use mpirun and everything goes
fine (many thanks to Prof. Marks and his SRC_mpiutil directory).
On the other hand, when I want to use more than one node,
line is also useful to ensure a proper CPU load
setenv MV2_ENABLE_AFFINITY 0
I hope this will help
Oleg
On 13-07-11 8:32 AM, Luis Ogando wrote:
Dear WIEN2k community,
I am trying to use WIEN2k 12.1 in a SGI cluster. When I perform
parallel calculations using just one node, I can use
is not in Wien2k. I would recommend to make sure
that you can get a list of host names correctly before proceeding with
wien. There are slight difference between various mpi implementation in a
way of passing the host name list.
Oleg
On 2013-07-11 9:52 AM, Luis Ogando lcoda...@gmail.com wrote
for mpiexec_mpt
sometimes it is called-hostfile
but you should easily find it out by
man mpiexec_mpt
ormpiexec_mpt --help
On 07/11/2013 04:30 PM, Luis Ogando wrote:
Dear Oleg Rubel,
I agree with you ! This is the reason I asked for hints from someone
that uses WIEN
on Quest
#setenv I_MPI_HYDRA_DEBUG 1
#Turn on MPI DEBUG
#setenv I_MPI_DEBUG 1
#setenv I_MPI_DEBUG_OUTPUT mpi_debug%h_%r
setenv I_MPI_FABRICS_LIST dapl,tcp
setenv I_MPI_FALLBACK enable
On Sat, Jul 27, 2013 at 2:53 PM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof. Marks,
Could you
#Turn on Hydra debug on Quest
#setenv I_MPI_HYDRA_DEBUG 1
#Turn on MPI DEBUG
#setenv I_MPI_DEBUG 1
#setenv I_MPI_DEBUG_OUTPUT mpi_debug%h_%r
setenv I_MPI_FABRICS_LIST dapl,tcp
setenv I_MPI_FALLBACK enable
On Sat, Jul 27, 2013 at 2:53 PM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof
On Sat, Jul 27, 2013 at 2:53 PM, Luis Ogando lcoda...@gmail.com
wrote:
Dear Prof. Marks,
Could you, please, send me a template for the parallel_options file
where
this implementation was done ?
I am sorry for that, but I am really far from being an expert.
All
what works (or does not).
For reference, I have it working fine with USE_REMOTE 1, and I don't
currently want to change to test (particularly as I am on travel).
On Fri, Aug 2, 2013 at 8:36 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof. Marks,
Just a quick question : in case
Dear Prof. Blaha,
Just for curiosity, what processor did you buy ?
Is the Xeon family better than the i7 one for WIEN2k calculations ?
All the best,
Luis
2013/9/11 Peter Blaha pbl...@theochem.tuwien.ac.at
I don't know what latest means. We use the latest one
there with a PBS queuing system. This has the advantage that we do not need
to care about the installation of the infiniband network nor the
mpi-infrastructure (but we use always intel-mpi together with ifort/mkl).
On 09/11/2013 06:31 PM, Luis Ogando wrote:
Dear Prof. Blaha,
Just
/09/2013 15:43, Luis Ogando schreef:
Dear Prof. Blaha,
Thank you very much for the explanations. They will be very useful !!
All the best,
Luis
2013/9/12 Peter Blaha pbl...@theochem.tuwien.ac.at
This depends a lot on what you want to do and how much money you
Dear Wien2k community,
We are trying do calculate the influence of zinc blend (ZB) stacking
faults on InP (sp semiconductor) wurtzite (WZ) systems using Wien2k 13. Our
first goal is to calculate the band gap change along the c-axis
(perpendicular to the interface between the two phases),
on a small system).
Once the BIG calculation has converged and is fully relaxed, you can still
check your results by increasing RKmax and continuing, but NEVER start with
such huge values.
On 09/25/2013 04:22 PM, Luis Ogando wrote:
Dear Wien2k community,
We are trying do calculate
solution, but it could be a solution.
All the best,
Luis
2013/9/26 Luis Ogando lcoda...@gmail.com
Dear Prof. Blaha,
Thank you for your comments.
I have reasons to change the default parameters and I would like to
clarify some points:
1) All the structural
Dear Imen,
Try 0.0 as the broadening parameter in case.inkram.
All the best,
Luis
2013/10/21 ben amara imen imen.benama...@gmail.com
Hello
Im working on spinell compound . It has a half metallic behavior
When I have calculated its maginary functional dielectric
Dear Khan,
Take a look on section 12 (Trouble Shooting) of the User's Guide. It
will give you some hints on this problem.
Good luck !
Luis
2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com
Respected all
I am runing the scf for mBJ but this give me the error x lapw1.error
Dear Samant,
Just using more words to explain what Oliver wrote, you have to run kgen
again (and lapw1, lapw2 ...), because the k-points used to plot
bandstructure are not the tetrahedral mesh required by DOS calculations.
All the best,
Luis
2013/12/13 Oliver Albertini
Dear Vishal Jain,
I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
All the best,
Luis
2014-01-26 vishal jain vjain...@gmail.com
Dear All
We are getting following error after 15 scf cycle.
'LAPW2'
Dear WIEN2k community,
I am trying to use PHONOPY to calculate phonon dispersion curves for InP
in the zincblend phase as a test. I used an optimized structural parameter
to build a 3x3x3 supercell using the supercell utility program. After
that, PHONOPY built two other supercells displacing
Hi Khan,
Did you apply x patchsymm?
All the best,
Luis
2014-04-15 6:21 GMT-03:00 kalsoom Khan kkkhan.qu...@yahoo.com:
Dear all
I am making the supercell but when i doped an atom.. i get this problem
ERROR: (multiplicity of atom 20 )*(number of
Dear Prof. Marks,
Just a quick question: if someone reduce the greed to a very low value
but go back to the default values in case.inm for the last iterations, is
it safe ?
All the best,
Luis
2014-04-24 9:15 GMT-03:00 Laurence Marks l-ma...@northwestern.edu:
Why did you
Dear Wien2k Community,
Just a quick question, what is the recommended version of Open MPI ?
All the best,
Luis
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the
.
__
Laurence Marks
Dept Mat Sci Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On May 27, 2014 6:51 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Wien2k Community,
Just a quick question, what is the recommended version of Open MPI
things out.
On Wed, May 28, 2014 at 8:23 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Wien2k community,
I have Wien2k 13.1 installed in a SGI cluster using ifort, icc and
Open
MPI. The installation was a hard work (I would like to thank again the
help
from Prof. Lawrence Marks
Hi Sikander,
Try to accept the case.struct suggested by sgroup and see what happens.
Other option is to use x patchsymm and use the case.struct generated.
You have a problem with the symmetry operations. Have you edited the
case.struct keeping the previous symmetry operations ?
All
?
All the best,
Luis
2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at:
Maybe hybrid functionals, but the problem is that at the moment
SOC can not be used with hybrid functionals.
On Fri, 30 May 2014, Luis Ogando wrote:
Dear Wien2k community,
I have successfully
/abstract/10.1103/PhysRevB.82.205212
http://iopscience.iop.org/0953-8984/24/20/205503/
http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674
On Fri, 30 May 2014, Luis Ogando wrote:
Dear Tran,
Thank you for your comment.
I am interested in extracting kp parameters
Dear Wien2k community,
SSH is forbidden in my computation center due to misuse.
I tried the hopen suggestion given by Prof. Marks to circumvent the
ssh use without success.
By now, I am only able to use one cluster node each time (as in a SMP
machine), but the guys from computation
, 2014 at 3:07 PM, Luis Ogando lcoda...@gmail.com wrote:
Dear Wien2k community,
SSH is forbidden in my computation center due to misuse.
I tried the hopen suggestion given by Prof. Marks to circumvent the
ssh use without success.
By now, I am only able to use one cluster node each
:45 GMT-03:00 Luis Ogando lcoda...@gmail.com:
Hi,
Another link that can be useful is:
http://www.open-mpi.org/faq/?category=building#build-rte-tm
Anyway, I will try it and let you know the results.
All the best,
Luis
2014-07-23 18:30 GMT-03:00 Gavin Abo gs
Dear Wien2k community,
I would like some general hints for a system with a difficult charge
convergence.
In my case, I got the energy convergence (-ec 0.0001), but not the
charge one (-cc 0.0001).
Would it be acceptable to increase the charge convergence criterion to
-cc 0.0005 ? I am
a degree of convergence
which satisfies you.
F. Tran
On Tue, 2 Sep 2014, Luis Ogando wrote:
Dear Wien2k community,
I would like some general hints for a system with a difficult charge
convergence.
In my case, I got the energy convergence (-ec 0.0001), but not the
charge one (-cc
, Luis Ogando wrote:
Dear Professor Tran,
Thank you for your response.
Actually, I am doing structure optimization, so energy is the most
important parameter (and forces due to free parameters). Perhaps, I am
being
too strict when asking for charge convergence during structure
Dear Prof. Marks,
What do you mean with a large discrepancy in the new charge density ?
I am facing some problems with a change in :NEC03 around 2.15. Would
this be the case ?
All the best,
Luis
PS: I am using Wien2k-13
2014-09-16 9:42 GMT-03:00 Laurence Marks
and
other things are fine reduce the trust step in case.inM from 0.35 to 0.1.
I perhaps have a cure, but it needs testing and may turn out not to be a
cure.
On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof. Marks,
What do you mean with a large
.
On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando lcoda...@gmail.com wrote:
Dear Prof. Marks,
What do you mean with a large discrepancy in the new charge density
?
I am facing some problems with a change in :NEC03 around 2.15. Would
this be the case ?
All the best
Dear Wien2k community,
I am using mBJ in a homostructutre, for example, a wurtzite InP
supercell with stacking faults along the z axis that correspond to a zinc
blend region.
I would like to see the gap evolution along the z axis. By now, I am
using a very naive approach comparing the
Another relevant information: when performing a sequential calculation
for a previously problematic K-grid (parallel execution), OPTIC works
without any error.
All the best,
Luis
___
Wien mailing list
Dear Martin Gmitra,
Some time ago, we had some comments about this issue in the mailing
list. Please, take a look at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html
. Nevertheless, your specific questions should be answered by more
experienced users/developers.
point I might decrease this by
a factor of 4-10, never more than this.
N.B., for a preconvergence before switching to MSR1a -cc 0.05 is often
good enough.
On Wed, Jul 15, 2015 at 7:08 PM, Luis Ogando lcoda...@gmail.com wrote:
Dear Wien2k community,
I would like to know in which
Dear Wien2k community,
I would like to know in which situations the charge convergence is
really necessary.
All the best,
Luis
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
What about to include them in the job submission script ?
All the best,
Luis
2015-11-10 12:32 GMT-02:00 Laurence Marks :
> A partial solution is to include them in $WIENROOT/parallel_options, as
> all the parallel routines source this file. You may be able
Dear Prof. Marks and Wien2k community,
Is it possible to use linear constraints for the atomic positions with
MSR1a ?
All the best,
Luis
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Wien@zeus.theochem.tuwien.ac.at
nobody
> else has thought"
> Albert Szent-Gyorgi
> On Oct 14, 2015 19:21, "Luis Ogando" <lcoda...@gmail.com> wrote:
>
>> Dear Prof. Marks and Wien2k community,
>>
>>Is it possible to use linear
Hi Lyudmila,
Thanks again !
I will ask them.
All the best,
Luis
2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva :
> 29.09.2015 14:57, Laurence Marks wrote:
>
>> If it happens again, one thing to ask them to check is swap usage and
>> how much memory is
Hi Lyudmila,
Unfortunately, they do not have "top mode 1" output corresponding to the
problem period.
Thanks again.
All the best,
Luis
2015-09-29 10:37 GMT-03:00 Lyudmila Dobysheva :
> 29.09.2015 14:57, Laurence Marks wrote:
>
>> If it happens again, one
Luis
>
>
> 2015-09-29 3:50 GMT-03:00 Elias Assmann <elias.assm...@gmail.com>:
>
>> -BEGIN PGP SIGNED MESSAGE-
>> Hash: SHA1
>>
>> On 09/28/2015 01:58 PM, Luis Ogando wrote:
>> > The problem is solved ! The solution was one suggested b
Assmann <elias.assm...@gmail.com>:
> -BEGIN PGP SIGNED MESSAGE-
> Hash: SHA1
>
> On 09/28/2015 01:58 PM, Luis Ogando wrote:
> > The problem is solved ! The solution was one suggested by Lyudmila
> > Dobysheva : reboot the nodes. We will never know the origin of the
ttp://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>> On Sep 23, 20
yourself.
>>>
>>> ---
>>> Professor Laurence Marks
>>> Department of Materials Science and Engineering
>>> Northwestern University
>>> http://www.numis.northwestern.edu
>>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
&
tern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Sep 23, 2015 07:13, "Luis Ogando" <lcoda...@gmail.com> wrote:
>
>> Dear Prof. Marks,
>
verybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Sep 23, 2015 06:31, "Luis Ogando" <lcoda...@gmail.com> wrote:
>
>> Dear Prof. Blaha and Lyudmila Dobysheva,
>>
>>Many thanks for your comments !
&g
Dear Prof. Blaha and Lyudmila Dobysheva,
Many thanks for your comments !
Unfortunately, users have no privileges in the cluster. I will send your
comments to the administrators and let's see what happens.
Many thanks again,
Luis
into these nodes while your job is running ?
> If yes, login on 2 nodes (in two windows) and runtop
>
> c) If nothing obvious is wrong so far, test the network by doing some
> bigger copying from/to these nodes from your $home (or $scratch) to see if
> file-io is killing you.
>
* Other jobs on the node
> * Zombie process(es)
> * Too many mpi
> * Bad memory
> * Full disc
> * Too hot
>
> If you have it use ganglia, if not ssh in and use top/ps or whatever SGI
> has. If you cannot sudo get help from someone who can.
> On Sep 18, 2015 8:58 PM, "Luis O
Dear Wien2k community,
I am using Wien2k in a SGI cluster with 32 nodes. My calculation is
running in 4 nodes that have the same characteristics and only my job is
running in these 4 nodes.
I noticed that one of these 4 nodes is spending more than 20 times the
time spent by the other 3
work by doing some
> bigger copying from/to these nodes from your $home (or $scratch) to see if
> file-io is killing you.
>
>
> On 09/21/2015 02:51 PM, Luis Ogando wrote:
>
>> Dear Prof. Marks,
>>
>> Many thanks for your help.
>> The administrators said t
n 10’.
>
> I am also curious about the load averages. ‘n2’ has larger “mid-term”
> and “long-term” load averages than the others, and its “short-term”
> average is just as large. I am not sure what that means.
>
> On 09/23/2015 02:21 PM, Luis Ogando wrote:
> > I ca
at the LDA/PBE geometry, then you
> could try mBJ at the PBEsol geometry.
>
> But anyway, what do you mean by "good" or "not good"? What is the
> disagreement between mBJ and experiment?
>
> F. Tran
>
> On Wednesday 2016-05-25 15:13, Luis Ogando wrot
Dear Wien2k community,
I am trying to optimize a cubic structure with MSR1a and I am getting
the following message in practically all the SCF cycles.
:WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01
After checking it in the mailing list and noticing that the PASS
Dear Prof. Blaha,
Thank you very much !
All the best,
Luis
2016-06-09 10:07 GMT-03:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:
> This is no problem.
>
>
> Am 06.06.2016 um 16:16 schrieb Luis Ogando:
>
>> Dear Wien2k community,
>>
>
A/PBE means mBJ calculation at the LDA/PBE geometry, then you
> could try mBJ at the PBEsol geometry.
>
> But anyway, what do you mean by "good" or "not good"? What is the
> disagreement between mBJ and experiment?
>
> F. Tran
>
> On Wednesday 2016-05-25 15
Dear Dr. Gupta,
When you calculated the energy for each one of the supercells generated
by phonopy, did you use the "-fc" option for force convergence in the
"run_lapw" command ?
All the best,
Luis
2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA :
>
Dear Dr. Gupta,
As said by Prof. Blaha, you need "total forces" after each :FGLXXX value
and not "partial forces".
As far as I remember, the "total forces" are written when we use the
"-fc" option in the run_lapw command, but I may be wrong (I used phonopy a
long time ago).
Are you using
lly run -min is faster than min_lapw.
>
> I have a different opinion about constraining positions. I'm using this
> very frequently and have no problems with it.
> But: don't be surprised if on these constrained atoms at the end some
> forces appear !
>
>
> On 01/28/2016 02
Dear Wien2k community (and specially Prof. Marks),
Is there any situation where the "old" "mini" may present a better
performance than "MSR1a" or this is an almost impossible situation ?
I am working with III-V semiconductors and their heterostructures.
Sometimes I am trying to optimize the
Dear Wien2k community,
I am working with III-V semiconductors (bulks and some
combinations/heterostructures of their different compounds).
I have noticed that sometimes LDA is better than PBE for convergence in
the structural optimizations (in other words, convergence is easier with
LDA).
;
> On Mon, 25 Jan 2016, Luis Ogando wrote:
>
> Dear Wien2k community,
>>
>>I am working with III-V semiconductors (bulks and some
>> combinations/heterostructures of their different compounds).
>>I have noticed that sometimes LDA is better than PBE for conve
northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Jan 20, 2016 06:39, "Luis Ogando" <lcoda...@gmail.com&
Dear Wien2k community,
Just a quick question : considering that I am using MSR1a for an
optimization and I want to add more scf cycles using restore_lapw for a
previous optimization that did not converge but it was saved using
save_lapw, the default parameters for these commands are good
Dear Wien2k community,
I have calculated the band structure of GaP in the wurtzite phase with
PBE and LDA. After the cell optimization with the correspondent XC
potential, I got a direct gap structure with underestimated gap value.
The direct gap result is the expected one (
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