[Wien] problemans with w2web and libmkl_intel_lp64.so
I`m having problemans with w2web and libmkl_intel_lp64.so I compiled wien2k without any errors, but they reported errors during the execution WIENROOT/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory /WIENROOT/w2web/hup: Not a directory. can someone help me? thanks
[Wien] graphene
Hi Zahra, I think it was because of the symmetry you have used (CXY instead of the hexagonal H). Best, Martin 2011/6/28 Zahra Talebi : > Dear Martin > I used the? struct that you had sent and I got a very good results, > Can you tell me what was my fault. > Thank you. > > > From: Zahra Talebi > To: A Mailing list for WIEN2k users > Sent: Tue, June 28, 2011 10:06:59 AM > Subject: Re: [Wien] graphene > > thanks so much dear Martin, > I will use struct. and see the result. to get the same results as I got with > running the Siesta which worked with psodo potential. > thanks again > > > > > From: Martin Gmitra > To: A Mailing list for WIEN2k users > Sent: Tue, June 28, 2011 9:57:12 AM > Subject: Re: [Wien] graphene > > Hi Zahra, > > The following structure file worked fine for me with a zero gap up to > the numerical > precision of 1 micro eV having 33x33 K-points in the irreducible wedge. > > Martin > > > > > graphene > H? LATTICE,NONEQUIV.ATOMS:? 1 183 P6mm > ? ? ? ? ? ? RELA > ? 4.647806? 4.647806 37.794538 90.00 90.00120.00 > ATOM? -1: X=0. Y=0. Z=0. > ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 4 > ? ? ? -1: X=0. Y=0. Z=0. > C? ? ? ? ? NPT=? 781? R0=0.0001 RMT=? 1.33? ? ? Z:? 6.0 > LOCAL ROT MATRIX:? ? 1.000 0.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 > ? 0? ? ? NUMBER OF SYMMETRY OPERATIONS > > > > > 2011/6/28 Zahra Talebi : >> dear Robert I am a new user, >> I think I cannot understand your question. >> In fact I have to have no gap because graphene is a zero gap. >> I know that I gave 1000 points for the k-points. If I have to copy and >> send >> a special file let me know. >> thank you. >> >> >> From: Robert Laskowski >> To: A Mailing list for WIEN2k users >> Sent: Mon, June 27, 2011 10:53:23 AM >> Subject: Re: [Wien] graphene >> >> What is your k-sampling. Does it contain the k-point at which you expect >> the >> gap? >> >> regards >> >> Robert Laskowski >> >> On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: >>> hi every body, >>> I am running wien version 2009 on a machine of type yyy with >>> operating system linux redhat, fortran compiler ifort and math libraries >>> mkl. I am working on graphene, with wien2k. before this I did worked with >>> siesta which worked with psodo potential and I got the exact results. but >>> by Wien I have some problems in my results. Graphene have zero gap but >>> Wien results doesn`t show it. Can any body helps me. >>> >>> I am using this struct >>> graphene >>> CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm >>>? ? ? ? ? ? ? RELA >>>? 4.667625? 8.084564? 37.831246? ? 90.00 90.00 >>> 90.00 >>> >>> ATOM? -1: X=0.5000 Y=0.16665000 Z=0. >>>? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8 >>>? ? ? -1: X=0.5000 Y=0.83335000 Z=0. >>> C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0 >>> LOCAL ROT MATRIX:? ? 0.000 1.000 0.000 >>>? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 >>>? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000 >>>? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS >>>? 1 0 0 0. >>>? 0 1 0 0. >>>? 0 0 1 0. >>>? ? ? ? 1 >>> -1 0 0 0. >>>? 0-1 0 0. >>>? 0 0 1 0. >>>? ? ? ? 2 >>> -1 0 0 0. >>>? 0 1 0 0. >>>? 0 0-1 0. >>>? ? ? ? 3 >>>? 1 0 0 0. >>>? 0-1 0 0. >>>? 0 0-1 0. >>>? ? ? ? 4 >>> -1 0 0 0. >>>? 0-1 0 0. >>>? 0 0-1 0. >>>? ? ? ? 5 >>>? 1 0 0 0. >>>? 0 1 0 0. >>>? 0 0-1 0. >>>? ? ? ? 6 >>>? 1 0 0 0. >>>? 0-1 0 0. >>>? 0 0 1 0. >>>? ? ? ? 7 >>> -1 0 0 0. >>>? 0 1 0 0. >>>? 0 0 1 0. >>>? ? ? ? 8 >> >> -- >> 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 mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >
[Wien] tran. prob.
Hi Wien2k users, Along with Grad, I also put the same question: WHERE CAN ONE FIND THE TRANSITION PROBABILITY OUTPUT IN THE CODE. R.K.Thapa Mizoram University India -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110628/57fba926/attachment.htm>
[Wien] graphene
I mean that if the VBM and CBM occurs at GAMMA and you do not have this point in your k-list, you won't get the right gap in your case zero. regards On Tuesday 28 June 2011 06:52:30 Zahra Talebi wrote: > dear Robert I am a new user, > I think I cannot understand your question. > In fact I have to have no gap because graphene is a zero gap. > I know that I gave 1000 points for the k-points. If I have to copy and send > a special file let me know. > > thank you. > > > > > > From: Robert Laskowski > To: A Mailing list for WIEN2k users > Sent: Mon, June 27, 2011 10:53:23 AM > Subject: Re: [Wien] graphene > > What is your k-sampling. Does it contain the k-point at which you expect > the gap? > > regards > > Robert Laskowski > > On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: > > hi every body, > > I am running wien version 2009 on a machine of type yyy with > > operating system linux redhat, fortran compiler ifort and math libraries > > mkl. I am working on graphene, with wien2k. before this I did worked with > > siesta which worked with psodo potential and I got the exact results. but > > by Wien I have some problems in my results. Graphene have zero gap but > > Wien results doesn`t show it. Can any body helps me. > > > > I am using this struct > > graphene > > CXY LATTICE,NONEQUIV.ATOMS: 1 65 Cmmm > > > > RELA > > > > 4.667625 8.084564 37.83124690.00 90.00 > > > > 90.00 > > > > ATOM -1: X=0.5000 Y=0.16665000 Z=0. > > > > MULT= 2 ISPLIT= 8 > > > > -1: X=0.5000 Y=0.83335000 Z=0. > > > > C 1NPT= 781 R0=0.0001 RMT=1.3100 Z: 6.0 > > LOCAL ROT MATRIX:0.000 1.000 0.000 > > > > 0.000 0.000 1.000 > > 1.000 0.000 0.000 > > > >8 NUMBER OF SYMMETRY OPERATIONS > > > > 1 0 0 0. > > 0 1 0 0. > > 0 0 1 0. > > > >1 > > > > -1 0 0 0. > > > > 0-1 0 0. > > 0 0 1 0. > > > >2 > > > > -1 0 0 0. > > > > 0 1 0 0. > > 0 0-1 0. > > > >3 > > > > 1 0 0 0. > > 0-1 0 0. > > 0 0-1 0. > > > >4 > > > > -1 0 0 0. > > > > 0-1 0 0. > > 0 0-1 0. > > > >5 > > > > 1 0 0 0. > > 0 1 0 0. > > 0 0-1 0. > > > >6 > > > > 1 0 0 0. > > 0-1 0 0. > > 0 0 1 0. > > > >7 > > > > -1 0 0 0. > > > > 0 1 0 0. > > 0 0 1 0. > > > >8 -- 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] tran. prob.
The momentum matrix elements are produced by optic program. Depending on the version of wien2k it could be case.mommat or case.mommat2, the symmetrized version of it is in case.symmat regards Robert Laskowski On Tuesday 28 June 2011 07:33:58 Ramkumar Thapa wrote: > Hi Wien2k users, > Along with Grad, I also put the same question: WHERE CAN ONE FIND THE > TRANSITION PROBABILITY OUTPUT IN THE CODE. > R.K.Thapa > Mizoram University > India -- 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] graphene
Hi Zahra, The following structure file worked fine for me with a zero gap up to the numerical precision of 1 micro eV having 33x33 K-points in the irreducible wedge. Martin graphene H LATTICE,NONEQUIV.ATOMS: 1 183 P6mm RELA 4.647806 4.647806 37.794538 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 4 -1: X=0. Y=0. Z=0. C NPT= 781 R0=0.0001 RMT= 1.33 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS 2011/6/28 Zahra Talebi : > dear Robert I am a new user, > I think I cannot understand your question. > In fact I have to have no gap because graphene is a zero gap. > I know that I gave 1000 points for the k-points. If I have to copy and send > a special file let me know. > thank you. > > > From: Robert Laskowski > To: A Mailing list for WIEN2k users > Sent: Mon, June 27, 2011 10:53:23 AM > Subject: Re: [Wien] graphene > > What is your k-sampling. Does it contain the k-point at which you expect the > gap? > > regards > > Robert Laskowski > > On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: >> hi every body, >> I am running wien version 2009 on a machine of type yyy with >> operating system linux redhat, fortran compiler ifort and math libraries >> mkl. I am working on graphene, with wien2k. before this I did worked with >> siesta which worked with psodo potential and I got the exact results. but >> by Wien I have some problems in my results. Graphene have zero gap but >> Wien results doesn`t show it. Can any body helps me. >> >> I am using this struct >> graphene >> CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm >>? ? ? ? ? ? ? RELA >>? 4.667625? 8.084564? 37.831246? ? 90.00 90.00 >> 90.00 >> >> ATOM? -1: X=0.5000 Y=0.16665000 Z=0. >>? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8 >>? ? ? -1: X=0.5000 Y=0.83335000 Z=0. >> C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0 >> LOCAL ROT MATRIX:? ? 0.000 1.000 0.000 >>? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 >>? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000 >>? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS >>? 1 0 0 0. >>? 0 1 0 0. >>? 0 0 1 0. >>? ? ? ? 1 >> -1 0 0 0. >>? 0-1 0 0. >>? 0 0 1 0. >>? ? ? ? 2 >> -1 0 0 0. >>? 0 1 0 0. >>? 0 0-1 0. >>? ? ? ? 3 >>? 1 0 0 0. >>? 0-1 0 0. >>? 0 0-1 0. >>? ? ? ? 4 >> -1 0 0 0. >>? 0-1 0 0. >>? 0 0-1 0. >>? ? ? ? 5 >>? 1 0 0 0. >>? 0 1 0 0. >>? 0 0-1 0. >>? ? ? ? 6 >>? 1 0 0 0. >>? 0-1 0 0. >>? 0 0 1 0. >>? ? ? ? 7 >> -1 0 0 0. >>? 0 1 0 0. >>? 0 0 1 0. >>? ? ? ? 8 > > -- > 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 mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >
[Wien] graphene
Dear Martin I used the struct that you had sent and I got a very good results, Can you tell me what was my fault. Thank you. From: Zahra Talebi To: A Mailing list for WIEN2k users Sent: Tue, June 28, 2011 10:06:59 AM Subject: Re: [Wien] graphene thanks so much dear Martin, I will use struct. and see the result. to get the same results as I got with running the Siesta which worked with psodo potential. thanks again From: Martin Gmitra To: A Mailing list for WIEN2k users Sent: Tue, June 28, 2011 9:57:12 AM Subject: Re: [Wien] graphene Hi Zahra, The following structure file worked fine for me with a zero gap up to the numerical precision of 1 micro eV having 33x33 K-points in the irreducible wedge. Martin graphene H LATTICE,NONEQUIV.ATOMS: 1 183 P6mm RELA 4.647806 4.647806 37.794538 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 4 -1: X=0. Y=0. Z=0. C NPT= 781 R0=0.0001 RMT= 1.33 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS 2011/6/28 Zahra Talebi : > dear Robert I am a new user, > I think I cannot understand your question. > In fact I have to have no gap because graphene is a zero gap. > I know that I gave 1000 points for the k-points. If I have to copy and send > a special file let me know. > thank you. > > > From: Robert Laskowski > To: A Mailing list for WIEN2k users > Sent: Mon, June 27, 2011 10:53:23 AM > Subject: Re: [Wien] graphene > > What is your k-sampling. Does it contain the k-point at which you expect the > gap? > > regards > > Robert Laskowski > > On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: >> hi every body, >> I am running wien version 2009 on a machine of type yyy with >> operating system linux redhat, fortran compiler ifort and math libraries >> mkl. I am working on graphene, with wien2k. before this I did worked with >> siesta which worked with psodo potential and I got the exact results. but >> by Wien I have some problems in my results. Graphene have zero gap but >> Wien results doesn`t show it. Can any body helps me. >> >> I am using this struct >> graphene >> CXY LATTICE,NONEQUIV.ATOMS: 1 65 Cmmm >> RELA >> 4.667625 8.084564 37.83124690.00 90.00 >> 90.00 >> >> ATOM -1: X=0.5000 Y=0.16665000 Z=0. >> MULT= 2 ISPLIT= 8 >> -1: X=0.5000 Y=0.83335000 Z=0. >> C 1NPT= 781 R0=0.0001 RMT=1.3100 Z: 6.0 >> LOCAL ROT MATRIX:0.000 1.000 0.000 >> 0.000 0.000 1.000 >> 1.000 0.000 0.000 >>8 NUMBER OF SYMMETRY OPERATIONS >> 1 0 0 0. >> 0 1 0 0. >> 0 0 1 0. >>1 >> -1 0 0 0. >> 0-1 0 0. >> 0 0 1 0. >>2 >> -1 0 0 0. >> 0 1 0 0. >> 0 0-1 0. >>3 >> 1 0 0 0. >> 0-1 0 0. >> 0 0-1 0. >>4 >> -1 0 0 0. >> 0-1 0 0. >> 0 0-1 0. >>5 >> 1 0 0 0. >> 0 1 0 0. >> 0 0-1 0. >>6 >> 1 0 0 0. >> 0-1 0 0. >> 0 0 1 0. >>7 >> -1 0 0 0. >> 0 1 0 0. >> 0 0 1 0. >>8 > > -- > 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 mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110628/c3f3c330/attachment.htm>
