[Wien] Fundamental Question of Spin-orbit
Dear all,
I have the following fundamental questions coming to my mind
when recently doing Wien2k SOC calculations:
Is the SOC contribution in a DFT calculation negative definite?
Or more precisely speaking, is E_{noSO} - E_{SO} always >0 ?
I just realize that the above statement seems to be true for all
SOC calculations I have done so far.
I would like to ask other people's experiences, and hope someone
may be able to formally justify such a statement if it is indeed true.
Thanks,
Chiung-Yuan
[Wien] dipole transition matrix element
Dear Robert, thanks a lot for the quick answer. I am interested in p cores. Is it standard version of the OPTIC program or your own modification? If so, sould you please provide it somehow? My e-mail address is smolentsev at mail.ru Best regards, Nikolay Fri, 6 May 2011 14:42:25 +0200 ?? ?? Robert Laskowski : > Hi, > I have a version of the optic program that can do this for s and p cores > states. > > Robert > > > > On Friday 06 May 2011 14:27:31 Nikolay wrote: > > Dear all, > > I would like to calculate for simulation of RXES following matrix element: > > > > where i is a core state, d is a dipole operator and f is a final state. > > As far as I understand, I can calculate only square of this matrix element > > > > ||^2 using TETRA and XPEC as > > ||^2 = DOS * M > > > > where DOS is dipole allowed density of states and M is a radial transition > > probability. Is there any way to extract unsquared matrix element from > > Wien2k simulation? Best regards, > > Nikolay Smolentsev > > -- > > Master student at > > ID26, European Synchrotron Radiation Facility, Grenoble, France > > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia > > > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > Dr Robert Laskowski > Vienna University of Technology, Institute of Materials Chemistry, > Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > tel. +43 1 58801 15675 Fax +43 1 58801 15698 > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] dipole transition matrix element
Dear all, I would like to calculate for simulation of RXES following matrix element: where i is a core state, d is a dipole operator and f is a final state. As far as I understand, I can calculate only square of this matrix element ||^2 using TETRA and XPEC as ||^2 = DOS * M where DOS is dipole allowed density of states and M is a radial transition probability. Is there any way to extract unsquared matrix element from Wien2k simulation? Best regards, Nikolay Smolentsev -- Master student at ID26, European Synchrotron Radiation Facility, Grenoble, France Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia
[Wien] Fundamental question on constraint dft calculation of effective U by Madsen and Novak
Dear wien2k(ers),
I'm using method suggest by Madsen and Novak (MN)
(http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf) to calculate the
effective U. I reproduced their results. However I have some fundamental
(and maybe naive) question:
1. In the Anisimov paper (cited by MN), they use m, s representation in
which on
state is defined by |{mi,si}>. However in wien2k, the core states are
treated
relativistically, hence, the s is not a good quantum number anymore.
Is the energy that we obtained from wien2k equivalent to the one used in
Anisimov's paper?
2. In order to get 4.5 spin up, MN suggested to modify the case.inc to
include the d
states of Ni as follow:
Ni.incup_+.50
7 1.00
1,-1,2
2,-1,2
2, 1,2
2,-2,4
3,-1,2
3, 2,4 <== 3d4
3,-3,5 <== 3d5
How does wien2k interpret this input to get 4.5 spin up?
Thanks in advance
--
Dat Thanh Do
Graduate student,
Physics and Astronomy Department, Michigan State University,
East Lansing, Michigan, 48824, US.
Email: dodat at msu.edu
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[Wien] x symmetry -up ERROR: negative position in rstruc
Thank you professor Blaha, I followed your instruction to modified the symmetry procedure and it worked. Problem with ifort 12 is not the case because I am using version ifort 11. Best, > *Peter Blaha* pblaha at theochem.tuwien.ac.at > > *Wed May 4 08:11:46 CEST 2011* > >- Previous message: [Wien] x symmetry -up ERROR: negative position in >rstruc ><http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014607.html> >- Next message: [Wien] Problem with "Volumen Optimization " ><http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014611.html> >- *Messages sorted by:* [ date > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/date.html#14608> [ >thread > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/thread.html#14608> > [ >subject > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/subject.html#14608> > [ >author > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/author.html#14608> > > -- > > Thanks for the report. I can confirm the problem with your struct file > (and ifort 12 ?? bug ??). > > Although the coordinates are printed as: > 17 0.000 0.500 0.250 > a print* statements reveals that it is -1.xxxd-18 (instead of zero). > Thus the following "if" statement stops the calculations. > > Fix: replace in SRC_symmetry/rstruct.f the following line with: > >if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc. Please > report ' > by >if(pos(k1,i).lt.-1.d-7) stop 'ERROR: negative position in rstruc. > Please report ' > > and recompile: > > make > cp symmetry .. > > -- Dat Thanh Do Graduate student, Physics and Astronomy Department, Michigan State University, East Lansing, Michigan, 48824, US. Email: dodat at msu.edu - On Wed, May 4, 2011 at 12:23 AM, Dat Do wrote: > Dear wien users, > I'm trying to generate struct file for defect by doing the following > procedure: > 1. start with primitive unit cell > 2. run supercell command to generate 2x2x2 F supercell > 3. split two atom (I would like to have two defects) > 4. run x sgroup and copy the case.struct_sgroup to case.struct > 3. run initiate as usual. > 4. Error occurred at the command: x symetry -u with the message: "ERRO: > negative position in rstruc. Please report" > > Do you have any idea why that happened and how to avoid it. > Thanks in advanced, > ps: My system info is: > 1. Wien2k 2011.1(Apr 2011) serial version. > 2. Machine: HP ProLiant DL160 G6 with 8 Intel Xeon (Nehalem) cores and > 24GB of memory > > I attach here the struct file. > -- > Dat Thanh Do > Graduate student, > Physics and Astronomy Department, Michigan State University, > East Lansing, Michigan, 48824, US. > Email: dodat at msu.edu > > - > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/4b5ed19b/attachment.htm>
[Wien] dipole transition matrix element
Hi Robert, I am interested in this code as well. On Fri, May 6, 2011 at 8:42 AM, Robert Laskowski < rolask at theochem.tuwien.ac.at> wrote: > Hi, > I have a version of the optic program that can do this for s and p cores > states. > > Robert > > > > On Friday 06 May 2011 14:27:31 Nikolay wrote: > > Dear all, > > I would like to calculate for simulation of RXES following matrix > element: > > > > where i is a core state, d is a dipole operator and f is a final state. > > As far as I understand, I can calculate only square of this matrix > element > > > > ||^2 using TETRA and XPEC as > > ||^2 = DOS * M > > > > where DOS is dipole allowed density of states and M is a radial > transition > > probability. Is there any way to extract unsquared matrix element from > > Wien2k simulation? Best regards, > > Nikolay Smolentsev > > -- > > Master student at > > ID26, European Synchrotron Radiation Facility, Grenoble, France > > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia > > > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > Dr Robert Laskowski > Vienna University of Technology, Institute of Materials Chemistry, > Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > tel. +43 1 58801 15675 Fax +43 1 58801 15698 > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Huolin Xin, PhD Candidate Muller Group Cornell University http://xinhuolin.web.officelive.com/default.aspx Tel: 607-339-7656 Email: hx35 at cornell.edu -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/38d0ea9b/attachment.htm>
[Wien] dipole transition matrix element
Hi, I have a version of the optic program that can do this for s and p cores states. Robert On Friday 06 May 2011 14:27:31 Nikolay wrote: > Dear all, > I would like to calculate for simulation of RXES following matrix element: > > where i is a core state, d is a dipole operator and f is a final state. > As far as I understand, I can calculate only square of this matrix element > > ||^2 using TETRA and XPEC as > ||^2 = DOS * M > > where DOS is dipole allowed density of states and M is a radial transition > probability. Is there any way to extract unsquared matrix element from > Wien2k simulation? Best regards, > Nikolay Smolentsev > -- > Master student at > ID26, European Synchrotron Radiation Facility, Grenoble, France > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698
[Wien] dipole transition matrix element
It would be very easy to modify XSPEC or TELNES to produce the quantity you want. cheers, Kevin 2011/5/6 Huolin Xin : > Hi Robert, > > I am interested in this code as well. > > On Fri, May 6, 2011 at 8:42 AM, Robert Laskowski > wrote: >> >> Hi, >> I have a version of the optic program that can do this for s and p cores >> states. >> >> Robert >> >> >> >> On Friday 06 May 2011 14:27:31 Nikolay wrote: >> > Dear all, >> > I would like to calculate for simulation of RXES following matrix >> > element: >> > >> > where i is a core state, d is a dipole operator and f is a final state. >> > As far as I understand, I can calculate only square of this matrix >> > element >> > >> > ||^2 using TETRA and XPEC as >> > ||^2 = DOS * M >> > >> > where DOS is dipole allowed density of states and M is a radial >> > transition >> > probability. Is there any way to extract unsquared matrix element from >> > Wien2k simulation? Best regards, >> > Nikolay Smolentsev >> > -- >> > Master student at >> > ID26, European Synchrotron Radiation Facility, Grenoble, France >> > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia >> > >> > >> > >> > ___ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> -- >> Dr Robert Laskowski >> Vienna University of Technology, Institute of Materials Chemistry, >> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria >> tel. +43 1 58801 15675 ? ? ? ? ? ? ? Fax ?+43 1 58801 15698 >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > Huolin Xin, PhD Candidate > Muller Group > Cornell University > http://xinhuolin.web.officelive.com/default.aspx > Tel: 607-339-7656 > Email: hx35 at cornell.edu > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >
[Wien] Problem with "Volumen Optimization "
Have you completed the optimize.job? Use W2web>optimize--->Plot (ene vs volume) to see the plot Alternatively, use Grep ?e:ENE case___0.0.scf for getting energy for each percentage change in volume and use any plotter program _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Jose Alfredo Camargo Martinez Sent: Friday, May 06, 2011 4:01 AM To: Wien2K Subject: [Wien] Problem with "Volumen Optimization " Hi To calculate "Volume Optimization", I follow the procedure set out in page 28 of the user guide, but I get no graphics. I use Wien2k_11. What is correct procedure? Thanks Jos? A. Camargo -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/8704a9f8/attachment.htm>
