0 -i 100'' it
means it is for MSR1a scheme but in my case.inm
it shows MSR1 only, why so?
* Dr. K. C. Bhamu (UGC-Dr.
D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403
206 India Mob. No. +91-9782911977*
On Su
nerated)
>>> cp case.struct_new case.struct
>>>
>>> and then
>>> min -j 'run_lapw -p -I -fc 1.0 -i 100
>>>
>>> and now 5 cycle is going on and no step size error occurred till now.
>>>
>>> 4. If I run the command &quo
You need to work out what the warning is from, I.e. grep :WARN *scf before
anything else.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion
Peters response is to correct the integration.
For the other see
http://office.manualsonline.com/manuals/mfg/qlogic/ib605460100_d.html?p=101
and talk to your sysadmin. It is not a Wien2k issue.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
carry out this calculation?
>
> Thanks and best regards
> Mingcui
>
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis
t; kgen 00403D72 MAIN__228 main.f
>> kgen 00403316 Unknown Unknown
>> Unknown
>> libc.so.6 00365BA1ECDD Unknown Unknown
>> Unknown
>> kgen
>>
>> Pleas
t; I can check?
>
> Thanks for your help.
> All the best,
> Walid
>
> --
> Dr.techn. Walid Hetaba
>
> Fritz-Haber-Institut der Max-Planck-Gesellschaft
> Department of Inorganic Chemistry
> Faradayweg 4-6, 14195 Berlin, Germany
> T: +49 30 8413-4412het...
gt; Fritz-Haber-Institut der Max-Planck-Gesellschaft
> Department of Inorganic Chemistry
> Faradayweg 4-6, 14195 Berlin, Germany
> T: +49 30 8413-4412
> het...@fhi-berlin.mpg.de
> http://www.fhi-berlin.mpg.de
>
> > Am 27.04.2016 um 16:52 schrieb Laurence Marks >:
> >
d about for the total energy calculation? Thanks.
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner
You do not need to worry about this - it has little effect on the
convergence. It certainly is not connected to the energy change.
If :DIS, :ENE, :MV etc are converged, the energy is reliable within the
accuracy of your choice of functional.
---
Professor Laurence Marks
"Research is to see
gt; > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
>
XzbWP8bTN&sig=4UOxnDw9eZnctouSYT5aSCHhAAs&hl=en&sa=X&ved=0ahUKEwjmmqehvtLMAhVn4YMKHYjADUkQ6AEILzAD#v=onepage&q=up%2Fdn%20crossterm&f=false
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyo
n't want to make incorrect assumptions.
> On Wednesday 2016-05-11 18:55, Laurence Marks wrote:
>
> >Date: Wed, 11 May 2016 18:55:55
> >From: Laurence Marks
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list f
> for free atom calculations?
> Thanks,
> Zsolt
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of
3, 2,2.0 N
>>>> 3, 2,2.0 N
>>>> 3,-3,3.0 N
>>>> 3,-3,0.0 N
>>>> 4,-1,1.0 N
>>>> 4,-1,1.0 N (for HS state)
>>>> and
>>>> Co
>>>> Ar 3
>>>> 3, 2,2.0 N
>>>> 3, 2,2.0 N
>>>>
Yes
On Fri, May 13, 2016 at 12:42 PM, Zsolt Rak wrote:
> Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
> atom?
>
> On Thu, May 12, 2016 at 11:47 AM, Laurence Marks > wrote:
>
>> To obtain reasonable results you have to be fully consistent with
netisation with spin-orbit coupling is reversed (if needed) in order to
preserve the symmetry?
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.e
not think there is a simple script in Wien2k to do
this.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Pa
MSR1a or PORT.
Currently mixer prints this out whether or not you are minimizing; I am
considering only printing the :WARN for a minimization. If you are not
optimizing positions you can ignore it.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
Maybe...the default configuration dies not work if you have a relativistic
lo, you have to change and recompile.
On May 31, 2016 7:43 PM, "Wen Fong Goh"
wrote:
> Hi, I know this issue has been floating around in the mailing list, but I
> still couldn't find the solution. When I execute x w2w -up
Does anyone know why line 146 of SRC_lapwso/hsocalc.F has a "+" after the
normal Parallel, i.e.
#ifdef Parallel+
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwes
What you have changed will almost certainly not help. What are the RMTs,
the case.struct file and other parameters. Without this information it will
be very hard to help you.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has th
the number of uniques phonon etc modes by something like
6-12, and will be much faster and converge better.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Co
uce the number of uniques phonon etc modes by
>> something like 6-12, and will be much faster and converge better.
>
> Dear Laurence Marks,
>
> When having created the most symmetric slab model that is relevant for
> the case at hand, wouldn't you agree that it still makes se
ric model with P-3m1
>> (maybe P-31m) symmetry rather than what you appear to have, a P1
>> structure. This will reduce the number of uniques phonon etc modes by
>> something like 6-12, and will be much faster and converge better.
>
> Dear Laurence Marks,
>
> When havin
wien.ac.at_mailman_listinfo_wien&d=CwMFbw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=zNkHs6xFXmKlaTUDz-ZAV3oGbnXOKN6FbBFulwTiCvU&s=yhjZ4ZfBpw3dMwyD5ZBAtz_RlPPoYxjmrcCNeo6N7TM&e=>
> SEARCH the MAILING-LIST at:
> http://w
2_mpi/lapw1para
> lapw1.def failed
>
> my .machines file is
> granularity:1
> 1:compute-0-0:6
> residue:compute-0-0:1
> lapw0:compute-0-0:6
> lapw1:compute-0-0:6
>
>
> Soumen Kumar Bag
> Physical Science Dept.
> IISC
>
--
Professor Laurence Marks
"
s an invalid command-line option.
> ftn-2105 crayftn: ERROR in command line
> "-a" is an invalid command-line option.
> make[1]: *** [modules.o] Error 1
>
> Thanks,
>
> Soumen Kumar Bag
> Physical Science Dept.
> IISC
>
--
Professor Laurence Marks
&q
.machines file
> to make it fine grain parallelization too?
>
> Thanks
>
>
> Soumen Kumar Bag
> Physical Science Dept.
> IISC
>
>
> On Sun, Aug 14, 2016 at 2:15 AM, Laurence Marks
> wrote:
>>
>> Remove the two lines
>>
>> residue:compute-
I suggest that you use the options in tetra or qtl to separate your DOS,
don't try and alter the isplit value.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwester
,dxz+dyz,f (give a
> comma-separated list).
>
> Thanks,
>
> Soumen Kumar Bag
> Physical Science Dept.
> IISC
>
>
> On Thu, Aug 25, 2016 at 5:46 PM, Laurence Marks
> wrote:
>>
>> I suggest that you use the options in tetra or qtl to separate your DOS,
>>
jan.oliver.oeler...@physik.uni-marburg.de
> Web :
> https://urldefense.proofpoint.com/v2/url?u=http-3A__academics.oelerich.org&d=CwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=8zgpW5YDL2H7nA6zwTTcIC6Sq9GWaTOz1rLxJuhKhgA&s
so at least I
> know the nodes on which the calculation takes place.
>
> b) I will experiment with setrlimit() and see if I can patch W2kutils.c.
>
> Cheers
>
> On 30.08.2016 15:57, Laurence Marks wrote:
>> This is not so easy, and also this is probably not the only issue
and case.vsp into a real
> space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
> \vec{c} respectively? Thanks.
>
>
> Yundi
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has though
urce/s of stupid kgen error
To: Laurence Marks
Hello Laurie,
I think I may have found the source/s of the kgen error I described. I
searched for the exact error message in $WIENROOT/SRC_kgen and found
something helpful in basdiv.f . From what I can tell this file takes
in some variables, one
in a simple cubic cell with 2 atoms/cube.
>
> For a comparison of fine details one has either to converge both
> k-meshes, or double the cell (making the B cell --> P), then
> constraining symmetry by labelling some atoms). Then the k-meshes can be
> made identical.
>
> Am 0
Does anyone know if there is a way to decompose the electronic polarization
to determine which energy range/band(s) or even atom matter? (By atom is
probably unreasonable.) Maybe a tweak of the flow of berrypi, or some
Wannier90 manipulation (or something else)?
---
Professor Laurence Marks
you struct file may be wrong.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gen
he calculations were successfully done before, but there
> also I am facing the same error. This is very strange to me.
>
> Kind Regards
> Paresh
>
>
>
>
> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks
> wrote:
>
>> Unfortunately it is not possible to work this
jBAztX_nKk&s=m3OSV5kmIkEc9rFkkC0Ip0vB-EesXVktYOykJvv8bh0&e=>
>>>
>>> --
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tu
That will work. Afterwards change the compile options back but don't
Recompile.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corro
be a problem ? The error
> occurs only in wien2k which has installed in the HPC . But, when I tried
> the same system on single workstation, it works fine without any problem.
>
> On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks
> wrote:
>
>> That will work. Afterwards chan
her information . The
> problem still persist but it gave me case.scfm file now.
>
>
> Kind Regards,
> Paresh
>
> On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks
> wrote:
>
>> Two things:
>>
>> a) Attach the struct files (e.g. BFO.struct & CaRuO3_
Sep 23, 2016 at 11:02 PM
> Subject: Re: [Wien] error in SCF calculation
> To: A Mailing list for WIEN2k users
>
>
> In the *seq-err.txt *file one line number 30 get printed with some
> warning message . I have attached the files kindly find the same.
>
> On Fri, Sep 23,
mixer.tgz files . Yes, the *seq-err.txt *
> is for the HPC. Also I typed ulimit on the terminal and it showed
> *unlimited.*
>
>
>
> Kind Regards,
> Paresh
>
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think wha
hive.com_wien-
> 40zeus.theochem.tuwien.ac.at_index.html&d=CwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=UZ9UJ2muO05WogtKK391VP9HujH52w
> AZw4p4n-nxsQM&s=Ln5jBr6t2pjIJJJRS5hcSNq7oA_F2N9xV3D6VdU_ng0&e=
>
--
Professor
int paralleisation
> (i.e sequentialy) and it works fine.
>
> On Sat, Sep 24, 2016 at 7:47 PM, Laurence Marks
> wrote:
>
>> Dear Lyudmila,
>>
>> From the output files the bug appears to be something real in the current
>> web version of the mixer, as I cannot s
.in> wrote:
> It works without MPI . But with MPI the problem still there.
>
> On Sat, Sep 24, 2016 at 9:14 PM, Laurence Marks
> wrote:
>
>> Do you mean that with a fresh directory it works fine without mpi, fails
>> with mpi or what?
>>
>> If it works
ions to sort out the problem so that I can convey it to our
> HPC admin.
>
> Kind Regards,
> Paresh
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUx
I agree with you -- it would be nice if 90 was kept although formally I
believe it is crystallographically wrong. I have never tried to tweak the
code as it is in C which I don't like much. Maybe someone who likes C can
look.
---
Professor Laurence Marks
"Research is to see what
I meant "correct" when the cell is C11m, which is better for Wien.
On Wed, Oct 12, 2016 at 10:50 AM, Laurence Marks
wrote:
> My two cents worth. If you look at, for instance, https://en.
> wikipedia.org/wiki/List_of_space_groups, Cm #8 is a monoclinic spacegroup
> which (
___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jn
Sometimes changing the 90 to 92 before sgroup, then changing it back works.
To be used with extreme care.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Co
medy?
>
> I am attaching the struct file here with this mail.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
--
ation is that I first do a LDA+SOC+spin-polarized
> scf calculation; then I made the .inorb and .indm files, cp .indm .indmc,
> initso_lapw again, and run the LDA+SOC+spin-polarized+U scf calculation. I
> tried to search the mailing list but not much was done on the case in which
d case.struct files below. Any suggestions
> regarding the above mentioned error would be highly appreciated.
>
>
>
> Kind Regards,
> Paresh Chandra Rout
> Graduate student
> Indian Institute of Science Education and Research Bhopal
>
--
Professor Laurence Marks
"Rese
=B4IKoSJg3F26UrVeF14emPC0S9MJSNW97O6TDgp_4qI&e=
> SEARCH the MAILING-LIST at: https://urldefense.proofpoint.
> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-
> 40zeus.theochem.tuwien.ac.at_index.html&d=CwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdq
t.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwIDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=CDG_DYKUx13PsYrh9eJG9XMEZLoJcxFNBRdEglc4FPM&s=o1Tj0F8Q9rbQFXAnN9oBfdzxg6LIW5xwcznSKL2MDLw&e=
>> SEARCH the MAILIN
>
>
> On 25-Oct-2016 8:46 PM, "Laurence Marks" wrote:
>>
>> Are you using mpi or not? Sometimes mpi can hang for reasons I have
>> never tracked down; there is also a "bug" in some versions of ssh that
>> can lead to zombie processes. You can some
t; suspended at 8:00 P.M.
>
> Is it a cause of suspension?
>
>
>
> Dr. K. C. Bhamu
> (UGC-Dr. D. S. Kothari Postdoc Fellow)
> Department of Physics
> Goa University, Goa-403 206
> India
> Mob. No. +91-9975238952
>
licence for the complete "cluster edition" (
> https://software.intel.com/en-us/intel-parallel-studio-xe ) ?
>All the best,
> Luis
>
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
Just for fun, has anyone tried compiling/using Wien2k in the Ubuntu
distro that is part of the Windows 10 Anniversay release?
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northw
I don't want to go bug hunting today.
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW
.2016 um 13:50 schrieb Laurence Marks:
>> I am continually running in to unacceptably large errors in the TETRA
>> integration, e.g.
>>
>> RESULT OF INTEGRATION: 2856.04291; SHOULD BE: 2856.0
>>
>> It is a large cell of 63.8 x 7.98 x 127.43, pmm with a shifted 2x
g another values for the cell
> parameters and with different points for volume optimization.
>
> Thank you again for the apreciated help
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
APW+lo methods have a step in the gradient of the density at the RMT. To
avoid this use a lapw basis set: to reduce it increase RKMAX.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-G
N.B., there can also be a discontinuity in the charge (small) due to the
tails of the core states which can be eliminated by doing "touch .lcore".
On Mon, Nov 21, 2016 at 8:36 AM, Laurence Marks
wrote:
> APW+lo methods have a step in the gradient of the density at the RMT. To
>
look at the
discontinuities.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100
ould improve the gap value to 1 ev.
> >
> >The question is: Which value for C parameter shall I use to get this gap
> value?
> >
> >Best regards
> >
> >--
> >Mr: A.Reggad
> >Laboratoire de Génie Physique
> >Université Ibn Khaldoun - Tiaret
>
Huh?! This is not right.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gen
case you want to test it youself.
>
> I can not figure out why wien did this all incorrect.
>
> Any help is greatly appreciated.
>
> Best regards,
>
> Guoping
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what n
.
I doubt that gfortran is as good an optimizing compiler as ifort.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northw
6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=6JDCJ99ar95TqgtOoXy0kNfePSNvfu6vUML1O5GflLA&s=99UxLLfQQbRNbwNOCLCnvxTW7kYXLXgqc5PrsqIMxIM&e=>
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
> <ht
I am pretty certain this is not a real error. For runsp_c only one spin is
needed, the other does not matter as it is the same.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-G
,
https://en.m.wikipedia.org/wiki/Curve_fitting
https://en.m.wikipedia.org/wiki/Overfitting
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion
This is not the sort of question that should be posted; you are asking for
free teaching. You need to do some work yourself, e.g. type "what
information from phonon density of states" into Google and start reading.
---
Professor Laurence Marks
"Research is to see what everybody els
#x27;:WARNING: Density Matrix or Orbital
> Potential has changed.
> But the another is still persists.
>
> So, could I know if the said warnings are not from only mixer.F patch or
> it is from something else or if I have made some mistake?
>
>
> Sincerely
> Bhamu
>
--
Professor
_
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jw
set of internal switches such as SLOW so it is less greedy. This may help
with your problem.
On Fri, Jan 20, 2017 at 3:16 PM, Laurence Marks
wrote:
> I can provide some partial responses, although there are also some things
> that I don't understand. Some of this (maybe most) is not th
:MV is in case.scfm, e.g. grep :MV *.scf. A value of 1D-2 is well
converged, 1D0 is maybe OK, 1D1 or more is problematic and can indicate a
problem if :DIS etc is small.
N.B., you can also look at the quadrature fit of x lapw0 -eece in
case.output0
---
Professor Laurence Marks
"Research
ould be if it is taking much too large steps which
tends (in my experience) to occur more with soft electronic modes such as
one has with d and f electrons.
>
> 4) Should I use SLOW in case.inm ?
>
See my answer to 1)
>
> Many thanks in advance.
>All the best,
>
e larger default parameters.
To escape true local minima (spin or positions) you have to change to a new
starting point that is outside the radius of convergence (in
spin/position/density space) of your earlier calculation. There are some
emails on the list about changing spin states by hand.
---
not be
small near the solution. If it is large (2-3 or more) the algorithm thinks
that there are soft modes present.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http:/
N.B., the latest release has some additional controls that allow for a bit
more control of the trust region, e.g. a maximum size. These are in the
README, they are not in the user guide. They should only be used by experts
for really nasty to converge problems.
---
Professor Laurence Marks
?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=DRJXGa8aJUZMjPZlHvMImdcRvCzSJceg5-cxviQ9e5k&s=ZnbCXk9DwsURgFAZeSh4PL0QcsJYwjLwownfWv9tO0Y
easy for
someone to inadvertantly calculate a spin-unresolved for for a spin case.
N.B., for my own sanity, it would be nice if someone could confirm that
xtelnes/xspec don't really care about the occupancies in case.inc, just an
adequate list of states.
--
Professor Laurence Marks
"Res
Also...there might be a deeper problem since if one uses an "up" core hole,
unless FSM is used the final state can have a spin change.
On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks
wrote:
> I think there is a slightly ambiguity for spin-polarized cases in the UG.
> I don&#x
the L2,3 or M4,5 spectra.
>
> PS: Did you really see a spin change depending on a up/dn or
> "non-magnetic" hole ?
>
> Am 15.02.2017 um 17:41 schrieb Laurence Marks:
> > Also...there might be a deeper problem since if one uses an "up" core
> > hole, unless
rong character as supposed from the
> dipole selection rule.
>
> Am 16.02.2017 um 00:38 schrieb Laurence Marks:
> > Thanks. The postdoc is running cases (NiO supercell) which are not
> > completed yet; there are differences but I will wait.What concerns me a
> > little is th
Change the character*80 on line 13 to character*120 -- you possibly have a
long file name. Recompile pairhess and try again.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-G
That is for the first error. You probably have a format error in your file
for the second error.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion
Read the lapw0 section in the user guide, which gives information on how to
apply an electric field.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corro
Edit the .machines file to whatever you want, e.g.
8:machine-1
3:machine-2
3:machine-3
Repeated as appropriate.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northw
ile _HOSTS_ _EXEC_"
> setenv CORES_PER_NODE 16
> # if ( ! $?PINNING_COMMAND) setenv PINNING_COMMAND "--cpu_bin=map_cpu:"
> # if ( ! $?PINNING_LIST ) setenv PINNING_LIST "0,8,1,9,2,10,3,11,4,12,5,13,
> 6,14,7,15"
>
> Sincerely
> Bhamu
>
--
Prof
t; echo -n $node" " >> .machines
> done
> let nhost+=1
> done
>
> echo " " >> .machines
> nhost=0
>
> echo ${conv[@]};
>
> IFS=','
> for node in $list
> do
> declare -i cpuspernode=${conv[$nhost]};
>
Uncharged
unit cell.
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equit
es should be correct, years ago they were checked as the energy
change of a proton/ion. I don't know of a way to check for a missing
constant in the energy.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thou
=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=O7-03TkSPbowoFoVcd14aXi40g0l5mDGsFeVmYbVYV4&s=KijjZx91su9ZvIQFZTQ0LMuOo95YPqMYfws06uC2TXQ&e=>
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> <https://url
e to some artifacts of some probable integrations in
> calculations so that, they are fine and I still can call them identical
> atoms, OR, there is a problem in my calculations and you also expect to get
> identical magnetization for them?
>
> Thanks for your response.
>
> Regards,
> A
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