[Pw_forum] GW calculations
Dear Andrea, I want to calculate the reflection, absorption and EEELS for the YVO4. I earlier tried the epsilon.x but all the guides on this forum suggested me to use YAMBO. And for YAMBO , i think i have to produce result with GW approximation. Please guide, Thanks With regards, Dev On Thu, Oct 22, 2009 at 9:05 PM, Andrea Marini wrote: > On Thu, 22 Oct 2009, dev sharma wrote: > > hi 2 all, >> Can anybody suggest the any example for GW calculations. >> > > Dear Dev, > >which code are you talking about ? Of course there is no unique > input file for a GW calculation. It depends on the code and, more > importantly, on the system you want to study. > > So, please, be more precise and tell us something more ;) > > Cheers > > Andrea > > -- > Andrea MARINI > > Physics Department, University of Rome "Tor Vergata" (Italy) > - phone: +39-0672594894 - fax: +39-062023507 - > > - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea - > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/e2b4d0af/attachment.htm
[Pw_forum] Missing Wannier90 in Q-E 4.1.1?
I asked the instructor (sorry I forgot his name) about the missing in the wannier handson section (in Santa Barbara), he told me to download it from wannier.org :) -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Thu, Oct 22, 2009 at 9:58 AM, Paolo Giannozzi wrote: > > On Oct 22, 2009, at 15:43 , Miguel Mart?nez wrote: > > > Is there any reason why W90 has been left out? > > it is a bug in the script that produces the pakcages. > Sources of W90 are *.F90, in all other cases are *.f90. > Thank you for reporting this. It will be fixed soon(er or later) > > > In any case, the sources from q-e 4.1 seem to work fine. > > they are the same: nothing has changed in W90 recently > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/f583eefc/attachment.htm
[Pw_forum] GW calculations
On Thu, 22 Oct 2009, dev sharma wrote: > I want to calculate the reflection, absorption and EEELS for the YVO4. I > earlier tried the epsilon.x but all the guides on this forum suggested me to > use YAMBO. And for YAMBO , i think i have to produce result with GW > approximation. Ok Dev, step by step. Reflection, absorption and EELS can be computed without performing any self-energy calculations. Moreover I strongly suggest you to 1. post questions and doubts regarding any aspect of Yambo in the dedicated forum on the yambo web page (www.yambo-code.org/forum). There are several sections covering all features of the code. This is a PW mailing list and I am not sure people will be interested in all the technicalities of yambo. 2. start using the code on simple systems, trying to reproduce some well known properties (like the excitonic optical absorption and/or the quasiparticle gap correction). So, I am looking forward to see on our forum. Cheers Andrea > Please guide, > Thanks > With regards, > Dev > > On Thu, Oct 22, 2009 at 9:05 PM, Andrea Marini > wrote: > >> On Thu, 22 Oct 2009, dev sharma wrote: >> >> hi 2 all, >>> Can anybody suggest the any example for GW calculations. >>> >> >> Dear Dev, >> >>which code are you talking about ? Of course there is no unique >> input file for a GW calculation. It depends on the code and, more >> importantly, on the system you want to study. >> >> So, please, be more precise and tell us something more ;) >> >> Cheers >> >> Andrea >> >> -- >> Andrea MARINI >> >> Physics Department, University of Rome "Tor Vergata" (Italy) >> - phone: +39-0672594894 - fax: +39-062023507 - >> >> - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea - >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > -- Andrea MARINI Physics Department, University of Rome "Tor Vergata" (Italy) - phone: +39-0672594894 - fax: +39-062023507 - - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea -
[Pw_forum] Pw_forum Digest, Vol 28, Issue 58Re: Problem on compiling pwscf
he propagating states are normalized by the current and are arranged > in > > > the above order at the end of jbloch.f90 routine, after the following > > > lines: > > > > > > ! > > > ! Right ordering (+, >, -, <) > > > ! > > > > > > > > > > > > Notice, that in the last versions the code gives in output > > > both propagating to the right and to the left states. > > > > > > Hope this helps, > > > Alexander > > > > > > > > > > > > > > > > > > > > > > > > > > > On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote: > > > > Dear All, > > > > I am trying to figure out the left and right going Bloch's states in > the > > > > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code > only > > > > prints out Bloch's state moving in one direction. eg. in one of the > > > > calculation- > > > > k//=(0.375,-0.375) > > > > Nchannels of the left tip =1 > > > > k1(2pi/a)k2(2pi/a) E-Ef (eV) > > > > > > > >0.3157801 0.000 0.000 > > > > > > > > Now if I want Bloch's state moving in right as well as left > direction, I > > > > can go to kbloch.f90 subroutine, and print out all the eigen values > of > > > > AX=exp(ikd)BX, and out of those the ones with real solution would be > our > > > > Bloch's state, so I get for each channel two solutions- > > > > kval (-0.275409421993275,1.823688001395235E-010) > > > > kval (0.315780119742506,-3.611201785292708E-012) > > > > > > > > To figure out the direction, I can calculate current associated with > these > > > > Bloch's sate and if the current is +ive it is right moving , and if > '-'ive > > > > its left moving Bloch's state. I can print out current from > jbloch.f90 > > > > subroutine which are - > > > > current eigenvalue -1.86502143831863 1.59149029314457 > > > > > > > > So, clearly the first state with kval=-0.2754094 is left moving and > the > > > > other one right moving. Upto here its clear to me how to identify > left and > > > > right moving states. > > > > > > > > I get confused when for a given (kx,ky,E), I have more than one > Bloch' > > > > state. In another calculation where i get multiple Bloch's state- > > > > Nchannels of the left tip =5 > > > > k1(2pi/a)k2(2pi/a) E-Ef (eV) > > > > > > > > -0.0746301 0.000 0.000 > > > >0.1205527 0.000 0.000 > > > >0.3112908 0.000 0.000 > > > >0.4200218 0.000 0.000 > > > > -0.4935150 0.000 0.000 > > > > > > > > so i did the same trick i did above to first print out kz and then > > > > current, which gives me - > > > > kval (-0.420023481074359,1.979595081419732E-010)(call it a) > > > > kval (0.420023367986768,2.500979698670295E-011) (b) > > > > kval (-0.306507431678779,-1.236804629184431E-011)(c) > > > > kval (-0.125376071175573,-6.134512510438736E-011)(d) > > > > kval (-7.945001124706894E-002,6.683546930037856E-011)(e) > > > > kval (0.106554601758169,-6.427946951285107E-011) (f) > > > > kval (8.866867725358024E-002,8.342250371574646E-011) (g) > > > > kval (0.32514672671,1.260810749228185E-011) (h) > > > > kval (-0.488725859521576,1.769197678346003E-010) (i) > > > > kval (0.479509832763231,1.765499400037283E-010) (j) > > > > > > > > current eigenvalue -9.31389492882581 -1.24296522993488 > > > > -1.21324078359658 -1.11950286753963 -1.08166842367443 > > > >1.081874821648641.119731465842631.21295295042188 > > > >1.242800315349409.313897787790 > > > > > > > > So, the first 5 are left moving and rest are right moving. But I dont > know > > > > the pairs. for example for left moving state a, what is the > corresponding > > > > right moving state whether its f or g ... j ? > > > > > > > > Any help would be appreciated. > > > > > > > > Regards, > > > > Manoj Srivastava > > > > University of Florida, Gainesville. > > > > > > > > ___ > > > > Pw_forum mailing list > > > > Pw_forum at pwscf.org > > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > -- > > > e-mail: smogunov at sissa.it > > > home-page: > > > http://people.sissa.it/~smogunov<http://people.sissa.it/%7Esmogunov> > > > > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > -- > e-mail: smogunov at sissa.it > home-page: > http://people.sissa.it/~smogunov<http://people.sissa.it/%7Esmogunov> > > > > -- > > Message: 8 > Date: Thu, 22 Oct 2009 11:47:36 -0400 > From: "Derek Stewart" > Subject: [Pw_forum] hard drive becomes read only during parallel QE >4.1.1 run with openmpi-1.3.3 intelv11 compilers > To: > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hi everyone, > > I have recently been trying out the new version of QE (4.1.1) with > different MPI libraries (mpich, openmpi) etc. I recently came across a > strange problem where a QE run for nickel test case (large k-mesh 48x48x48) > would crash when I ran it in parallel across 5 nodes (10 processors) with > openmpi-1.3.3 and Intel v11 compiles/MKL 10.2. It appears that the hard > drive on the last node becomes read-only and QE can no longer write to the > local wavefunction files. > > After the run, the local scratch drive remains read only and I end up > having to reboot the system to eliminate this problem. I have been able to > reproduce this problem on the same node. However, when I remove this node > from the list, QE runs fine. Also, running QE with mpich2 doesn't have a > problem on that node. > > I suspect that it could be a hardware issue (harddrive close to dying > perhaps) or an issue with openmpi, but I wanted to check to see anyone else > has run into this problem while using QE. > > For additional technical info, this is on a system with Redhat Enterprise > 4, 2 Xeon processors (3 GHz), 2GB ram. > > Thanks, > > Derek > > > > > Derek Stewart, Ph. D. > Scientific Computation Associate > ** New Webpage ** > http://sites.google.com/site/dft4nano/ > 250 Duffield Hall > Cornell Nanoscale Facility (CNF) > Ithaca, NY 14853 > stewart (at) cnf.cornell.edu > (607) 255-2856 > > > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 28, Issue 58 > > -- Sincerely yours Jay -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/7b9d9800/attachment-0001.htm
[Pw_forum] Left and right going Bloch's states from PWCOND
On Thu, 2009-10-22 at 11:34 -0400, Manoj Srivastava wrote:
> Dear Alexander,
> Thanks for your answer. I just want to make sure. Imagine we have total
> number of channels in the left lead 2, so total number of Bloch's state
> are 4. 2 of them left going say a and b, and 2 right going say c and d.
> So, are you saying that for left going state a, the corresponding right
> going state is c? Are they ordered this way?
what do you mean by corresponding? Left and right moving Bloch
states are in general not related one to another, you can even have
different number of them ... Only if you have some symmetry S which
brings kz to -kz conserving k_parallel, then the state with
\psi_{-kz} will be S \psi{kz}. This is true for example at 2D G point
when you have time reversal operation.
Now the code simply arranges the propagating states in the order of
increasing |k_z|...
Regards, Alexander
>
> Regards,
> Manoj
>
>
> On Thu, 22 Oct 2009, Alexander
> Smogunov wrote:
>
> > Dear Manoj.
> >
> > The output of complex k vectors is performed in
> > summary_band.f90 routine. If you want to see all
> > the complex k vectors, not only propagating ones,
> > you can change at the end of this routine:
> >
> > ---
> > do i = 1, nchanl
> > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev
> > enddo
> > ---
> >
> > to
> > ---
> >
> > do i = 1, 2*nstl
> > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev
> > enddo
> > ---
> >
> > Altogether there are 2*nstl (or 2*nstr) Bloch states in the left
> > (or right) lead. First half, [1,nstl], are propagating or decaying to
> > the right states, another half, [nstl+1,2*nstl], - propagating or
> > decaying to the left. In each group, first nchanl states are propagating
> > states.
> >
> > The propagating states are normalized by the current and are arranged in
> > the above order at the end of jbloch.f90 routine, after the following
> > lines:
> >
> > !
> > ! Right ordering (+, >, -, <)
> > !
> >
> >
> >
> > Notice, that in the last versions the code gives in output
> > both propagating to the right and to the left states.
> >
> > Hope this helps,
> > Alexander
> >
> >
> >
> >
> >
> >
> >
> >
> > On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote:
> > > Dear All,
> > > I am trying to figure out the left and right going Bloch's states in the
> > > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code only
> > > prints out Bloch's state moving in one direction. eg. in one of the
> > > calculation-
> > > k//=(0.375,-0.375)
> > > Nchannels of the left tip =1
> > > k1(2pi/a)k2(2pi/a) E-Ef (eV)
> > >
> > >0.3157801 0.000 0.000
> > >
> > > Now if I want Bloch's state moving in right as well as left direction, I
> > > can go to kbloch.f90 subroutine, and print out all the eigen values of
> > > AX=exp(ikd)BX, and out of those the ones with real solution would be our
> > > Bloch's state, so I get for each channel two solutions-
> > > kval (-0.275409421993275,1.823688001395235E-010)
> > > kval (0.315780119742506,-3.611201785292708E-012)
> > >
> > > To figure out the direction, I can calculate current associated with these
> > > Bloch's sate and if the current is +ive it is right moving , and if '-'ive
> > > its left moving Bloch's state. I can print out current from jbloch.f90
> > > subroutine which are -
> > > current eigenvalue -1.86502143831863 1.59149029314457
> > >
> > > So, clearly the first state with kval=-0.2754094 is left moving and the
> > > other one right moving. Upto here its clear to me how to identify left and
> > > right moving states.
> > >
> > > I get confused when for a given (kx,ky,E), I have more than one Bloch'
> > > state. In another calculation where i get multiple Bloch's state-
> > > Nchannels of the left tip =5
> > > k1(2pi/a)k2(2pi/a) E-Ef (eV)
> > >
> > > -0.0746301 0.000 0.000
> > >0.1205527 0.000 0.000
> > >0.3112908 0.000 0.000
> > >0.4200218 0.000 0.000
> > > -0.4935150 0.000 0.000
> > >
> > > so i did the same trick i did above to first print out kz and then
> > > current, which gives me -
> > > kval (-0.420023481074359,1.979595081419732E-010)(call it a)
> > > kval (0.420023367986768,2.500979698670295E-011) (b)
> > > kval (-0.306507431678779,-1.236804629184431E-011)(c)
> > > kval (-0.125376071175573,-6.134512510438736E-011)(d)
> > > kval (-7.945001124706894E-002,6.683546930037856E-011)(e)
> > > kval (0.106554601758169,-6.427946951285107E-011) (f)
> > > kval (8.866867725358024E-002,8.342250371574646E-011) (g)
> > > kval (0.32514672671,1.260810749228185E-011) (h)
> > > kval (-0.488725859521576,1.769197678346003E-010) (i)
> > > kval (0.479509832763231,1.765499400037283E-010) (j)
[Pw_forum] GW calculations
On Thu, 22 Oct 2009, dev sharma wrote: > hi 2 all, > ?Can anybody suggest the any example for GW calculations. Dear Dev, which code are you talking about ? Of course there is no unique input file for a GW calculation. It depends on the code and, more importantly, on the system you want to study. So, please, be more precise and tell us something more ;) Cheers Andrea -- Andrea MARINI Physics Department, University of Rome "Tor Vergata" (Italy) - phone: +39-0672594894 - fax: +39-062023507 - - andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea -
[Pw_forum] check on starting_magnetization
On Oct 22, 2009, at 14:20 , Guido Roma wrote: > Wouldn't it be better to put, in PW/input.f90, instead of the line : > > ALL(starting_magnetization == sm_not_set) ) THEN > > the following : > > ALL(starting_magnetization(0:nt) == sm_not_set) ) THEN definitely so (with a small correction: 1:nt, not 0:nt) - P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problem on compiling pwscf
On Oct 22, 2009, at 3:07 , JAY wrote: > The affiliate is Cug. ??? > By the way, I want to learn more about how to switch the options in > make.sys, > but I cannot find any document that can help. Is there some? there are pages and pages in the user guide (in Doc/) about compilation. See also the make.sys file itself. > The system is FC10, the kernel is 2.6.27.35-170.2.94.fc10.x86_64 It is not the kernel or the operating system that compiles a code: it is the compiler. Do you have working compilers? apparently not, since configure says so. Problem solved: you cannot compile anything, until you fix your compiler(s) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Missing Wannier90 in Q-E 4.1.1?
Hello everybody, I noticed yesterday that there was a new bugfix release of q-e on the website, although it yielded a 403 error. It's fine, q-e forge was working OK and today 4.1.1 was available from the Q-E website. When trying to build wannier90, however, I noticed that the W90/src folder is actually empty. I feel like I'm missed something, since espresso-4.1 did contain those F90 files and I've seen no mention of removing W90 in either the release notes or the changelog. Is there any reason why W90 has been left out? In any case, the sources from q-e 4.1 seem to work fine. Regards, Miguel -- Miguel Mart?nez Canales Condensed Matter Physics Dpt. UPV/EHU Faculty of Science and Technology Apdo. 644 48080 Bilbao (Spain) Fax: +34 94 601 3500 Tlf: +34 94 601 5326 "If you have an apple and I have an apple and we exchange these apples then you and I will still each have one apple. But if you have an idea and I have an idea and we exchange these ideas, then each of us will have two ideas." George Bernard Shaw
[Pw_forum] check on starting_magnetization
Dear all, by error I submitted a job with starting_magnetization(3)=0.7 and nspin=2, but I had only two atomic species in my job. I realized that there are no warnings and the program went on doing a non-magnetic calculation while I wanted a magnetic one. This is because the array starting_magnetization is initialized with dimension nsx (=ntypx=10), and a check is made (in PW/input.f90) on all the elements of the array. Wouldn't it be better to put, in PW/input.f90, instead of the line : ALL(starting_magnetization == sm_not_set) ) THEN the following : ALL(starting_magnetization(0:nt) == sm_not_set) ) THEN ? Guido -- next part -- A non-text attachment was scrubbed... Name: guido_roma.vcf Type: text/x-vcard Size: 260 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091022/cabc8daf/attachment-0001.vcf
[Pw_forum] problems calculating large numbers of empty states
Hi, I'm trying to calculate a large number of conduction band states for cubic Si (to be used in a subsequent GW calculation). However, when doing this I sometimes run into errors like "problems computing cholesky decomposition" or "too many bands are unconverged". An example file of the nscf calculation that generates an error for me is below: The problems can sometimes be avoided by going to a larger wavefunction cutoff, but I'm not sure if this is for good reason or if changing the wavefunction cutoff just happens to avoid the error in the cases I've tried. Also, for a chosen grid (not the one listed below) I get errors when trying to calculate 400,500, and 700 total bands, but the calculation works fine for 600 bands. Any insight to why this might happen or suggestions as to how to avoid it? Thanks, Brad Malone UC Berkeley - prefix = 'si' calculation = 'nscf' restart_mode = 'from_scratch' wf_collect = .true. tstress = .false. tprnfor = .false. outdir = './' wfcdir = './' pseudo_dir = './' / ibrav = 0 celldm(1) = 10.2612 nat = 2 ntyp = 1 nbnd = 300 ecutwfc = 40.0 / conv_thr = 1.0d-10 diagonalization = 'cg' diago_full_acc = .true. / CELL_PARAMETERS cubic +0.0 +0.5 +0.5 +0.5 +0.0 +0.5 +0.5 +0.5 +0.0 ATOMIC_SPECIES Si 28.086 Si.UPF ATOMIC_POSITIONS crystal Si -0.12500 -0.12500 -0.12500 Si +0.12500 +0.12500 +0.12500 K_POINTS crystal 8 0.0 0.0 0.0 1.0 0.0 0.0 0.25000 8.0 0.0 0.0 0.5 4.0 0.0 0.25000 0.25000 6.0 0.0 0.25000 0.5 24.0 0.0 0.25000 0.75000 12.0 0.0 0.5 0.5 3.0 0.25000 0.5 0.75000 6.0 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/92715f32/attachment.htm
[Pw_forum] hard drive becomes read only during parallel QE 4.1.1 run with openmpi-1.3.3 intelv11 compilers
Hi everyone, I have recently been trying out the new version of QE (4.1.1) with different MPI libraries (mpich, openmpi) etc. I recently came across a strange problem where a QE run for nickel test case (large k-mesh 48x48x48) would crash when I ran it in parallel across 5 nodes (10 processors) with openmpi-1.3.3 and Intel v11 compiles/MKL 10.2. It appears that the hard drive on the last node becomes read-only and QE can no longer write to the local wavefunction files. After the run, the local scratch drive remains read only and I end up having to reboot the system to eliminate this problem. I have been able to reproduce this problem on the same node. However, when I remove this node from the list, QE runs fine. Also, running QE with mpich2 doesn't have a problem on that node. I suspect that it could be a hardware issue (harddrive close to dying perhaps) or an issue with openmpi, but I wanted to check to see anyone else has run into this problem while using QE. For additional technical info, this is on a system with Redhat Enterprise 4, 2 Xeon processors (3 GHz), 2GB ram. Thanks, Derek Derek Stewart, Ph. D. Scientific Computation Associate ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856
[Pw_forum] Left and right going Bloch's states from PWCOND
Dear Alexander, Thanks for your answer. I just want to make sure. Imagine we have total number of channels in the left lead 2, so total number of Bloch's state are 4. 2 of them left going say a and b, and 2 right going say c and d. So, are you saying that for left going state a, the corresponding right going state is c? Are they ordered this way? Regards, Manoj On Thu, 22 Oct 2009, Alexander Smogunov wrote: > Dear Manoj. > > The output of complex k vectors is performed in > summary_band.f90 routine. If you want to see all > the complex k vectors, not only propagating ones, > you can change at the end of this routine: > > --- > do i = 1, nchanl > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev > enddo > --- > > to > --- > > do i = 1, 2*nstl > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev > enddo > --- > > Altogether there are 2*nstl (or 2*nstr) Bloch states in the left > (or right) lead. First half, [1,nstl], are propagating or decaying to > the right states, another half, [nstl+1,2*nstl], - propagating or > decaying to the left. In each group, first nchanl states are propagating > states. > > The propagating states are normalized by the current and are arranged in > the above order at the end of jbloch.f90 routine, after the following > lines: > > ! > ! Right ordering (+, >, -, <) > ! > > > > Notice, that in the last versions the code gives in output > both propagating to the right and to the left states. > > Hope this helps, > Alexander > > > > > > > > > On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote: > > Dear All, > > I am trying to figure out the left and right going Bloch's states in the > > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code only > > prints out Bloch's state moving in one direction. eg. in one of the > > calculation- > > k//=(0.375,-0.375) > > Nchannels of the left tip =1 > > k1(2pi/a)k2(2pi/a) E-Ef (eV) > > > >0.3157801 0.000 0.000 > > > > Now if I want Bloch's state moving in right as well as left direction, I > > can go to kbloch.f90 subroutine, and print out all the eigen values of > > AX=exp(ikd)BX, and out of those the ones with real solution would be our > > Bloch's state, so I get for each channel two solutions- > > kval (-0.275409421993275,1.823688001395235E-010) > > kval (0.315780119742506,-3.611201785292708E-012) > > > > To figure out the direction, I can calculate current associated with these > > Bloch's sate and if the current is +ive it is right moving , and if '-'ive > > its left moving Bloch's state. I can print out current from jbloch.f90 > > subroutine which are - > > current eigenvalue -1.86502143831863 1.59149029314457 > > > > So, clearly the first state with kval=-0.2754094 is left moving and the > > other one right moving. Upto here its clear to me how to identify left and > > right moving states. > > > > I get confused when for a given (kx,ky,E), I have more than one Bloch' > > state. In another calculation where i get multiple Bloch's state- > > Nchannels of the left tip =5 > > k1(2pi/a)k2(2pi/a) E-Ef (eV) > > > > -0.0746301 0.000 0.000 > >0.1205527 0.000 0.000 > >0.3112908 0.000 0.000 > >0.4200218 0.000 0.000 > > -0.4935150 0.000 0.000 > > > > so i did the same trick i did above to first print out kz and then > > current, which gives me - > > kval (-0.420023481074359,1.979595081419732E-010)(call it a) > > kval (0.420023367986768,2.500979698670295E-011) (b) > > kval (-0.306507431678779,-1.236804629184431E-011)(c) > > kval (-0.125376071175573,-6.134512510438736E-011)(d) > > kval (-7.945001124706894E-002,6.683546930037856E-011)(e) > > kval (0.106554601758169,-6.427946951285107E-011) (f) > > kval (8.866867725358024E-002,8.342250371574646E-011) (g) > > kval (0.32514672671,1.260810749228185E-011) (h) > > kval (-0.488725859521576,1.769197678346003E-010) (i) > > kval (0.479509832763231,1.765499400037283E-010) (j) > > > > current eigenvalue -9.31389492882581 -1.24296522993488 > > -1.21324078359658 -1.11950286753963 -1.08166842367443 > >1.081874821648641.119731465842631.21295295042188 > >1.242800315349409.313897787790 > > > > So, the first 5 are left moving and rest are right moving. But I dont know > > the pairs. for example for left moving state a, what is the corresponding > > right moving state whether its f or g ... j ? > > > > Any help would be appreciated. > > > > Regards, > > Manoj Srivastava > > University of Florida, Gainesville. > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > -- > e-mail:
[Pw_forum] How dose the restart work?
Dear Pieremanuele Pieremanuele Canepa wrote: > Dear all , > my question for today is: How does the restart work in PWscf when in a > vc-relax job? > Once activated the restart, as restart_mode = 'restart', in the > control section, will PWscf read either the last wave function and the > last geometry or just the last density? I don't know much about specificity of vc-relax, but in general when restarting pwscf the atomic configuration will be read from file (see in prefix.save/data_file.xml) as well as the wavefuntions and charge density from the last iteration of the previous run (if the files are availalable). If using wfc_extrapolation and pot_extrapolation, perhaps also older wfcs and older rho from previous run will be read from file. > Would it possible to restart a job from the previous geometry instead > of the the wave function? You can avoid the wavefunction to be read specifying startingwfc='atomic' (or simply removing/renaming the file). The code will use a superposition of atomic wavefunctions to build the initial guess (as for the first iteration of a run "from_scratch"), but this will require more time to perform the first iteration of the scf cycle. > Can I do both of them? Both what? HTH GS > > All the best, Piero > -- > Pieremanuele Canepa > Room 104 > School of Physical Sciences, Ingram Building, > University of Kent, Canterbury, Kent, > CT2 7NH > United Kingdom > --- > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | |via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o o
[Pw_forum] How dose the restart work?
In data 22 ottobre 2009 alle ore 11:01:54, Pieremanuele Canepa ha scritto: > Once activated the restart, as restart_mode = 'restart', in the > control section, will PWscf read either the last wave function and the > last geometry or just the last density? It always reads the geometry, and the geometry history too for bfgs algorithm. It also reads the last charge density (which may be from an half completed scf cycle) and, if available, the last wavefunctions. > Would it possible to restart a job from the previous geometry instead > of the the wave function? Yes, you have to set startingwfc='whatever', remember to unset it afterward. Or you can copy the last geometry by hand and change the prefix or clean the tmp. > Can I do both of them? I'm not sure I understand what you mean here, if you mean "can I restart from both the last geometry and the last wfcs," then it is the default behaviour. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Left and right going Bloch's states from PWCOND
Dear Manoj. The output of complex k vectors is performed in summary_band.f90 routine. If you want to see all the complex k vectors, not only propagating ones, you can change at the end of this routine: --- do i = 1, nchanl WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev enddo --- to --- do i = 1, 2*nstl WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev enddo --- Altogether there are 2*nstl (or 2*nstr) Bloch states in the left (or right) lead. First half, [1,nstl], are propagating or decaying to the right states, another half, [nstl+1,2*nstl], - propagating or decaying to the left. In each group, first nchanl states are propagating states. The propagating states are normalized by the current and are arranged in the above order at the end of jbloch.f90 routine, after the following lines: ! ! Right ordering (+, >, -, <) ! Notice, that in the last versions the code gives in output both propagating to the right and to the left states. Hope this helps, Alexander On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote: > Dear All, > I am trying to figure out the left and right going Bloch's states in the > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code only > prints out Bloch's state moving in one direction. eg. in one of the > calculation- > k//=(0.375,-0.375) > Nchannels of the left tip =1 > k1(2pi/a)k2(2pi/a) E-Ef (eV) > >0.3157801 0.000 0.000 > > Now if I want Bloch's state moving in right as well as left direction, I > can go to kbloch.f90 subroutine, and print out all the eigen values of > AX=exp(ikd)BX, and out of those the ones with real solution would be our > Bloch's state, so I get for each channel two solutions- > kval (-0.275409421993275,1.823688001395235E-010) > kval (0.315780119742506,-3.611201785292708E-012) > > To figure out the direction, I can calculate current associated with these > Bloch's sate and if the current is +ive it is right moving , and if '-'ive > its left moving Bloch's state. I can print out current from jbloch.f90 > subroutine which are - > current eigenvalue -1.86502143831863 1.59149029314457 > > So, clearly the first state with kval=-0.2754094 is left moving and the > other one right moving. Upto here its clear to me how to identify left and > right moving states. > > I get confused when for a given (kx,ky,E), I have more than one Bloch' > state. In another calculation where i get multiple Bloch's state- > Nchannels of the left tip =5 > k1(2pi/a)k2(2pi/a) E-Ef (eV) > > -0.0746301 0.000 0.000 >0.1205527 0.000 0.000 >0.3112908 0.000 0.000 >0.4200218 0.000 0.000 > -0.4935150 0.000 0.000 > > so i did the same trick i did above to first print out kz and then > current, which gives me - > kval (-0.420023481074359,1.979595081419732E-010)(call it a) > kval (0.420023367986768,2.500979698670295E-011) (b) > kval (-0.306507431678779,-1.236804629184431E-011)(c) > kval (-0.125376071175573,-6.134512510438736E-011)(d) > kval (-7.945001124706894E-002,6.683546930037856E-011)(e) > kval (0.106554601758169,-6.427946951285107E-011) (f) > kval (8.866867725358024E-002,8.342250371574646E-011) (g) > kval (0.32514672671,1.260810749228185E-011) (h) > kval (-0.488725859521576,1.769197678346003E-010) (i) > kval (0.479509832763231,1.765499400037283E-010) (j) > > current eigenvalue -9.31389492882581 -1.24296522993488 > -1.21324078359658 -1.11950286753963 -1.08166842367443 >1.081874821648641.119731465842631.21295295042188 >1.242800315349409.313897787790 > > So, the first 5 are left moving and rest are right moving. But I dont know > the pairs. for example for left moving state a, what is the corresponding > right moving state whether its f or g ... j ? > > Any help would be appreciated. > > Regards, > Manoj Srivastava > University of Florida, Gainesville. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- e-mail: smogunov at sissa.it home-page: http://people.sissa.it/~smogunov
[Pw_forum] How dose the restart work?
thank you, both of you were very clear ! Best regards - Original Message - From: Gabriele Sclauzero <sclau...@sissa.it> Date: Thursday, October 22, 2009 10:26 am Subject: Re: [Pw_forum] How dose the restart work? To: PWSCF Forum > Dear Pieremanuele > > Pieremanuele Canepa wrote: > > Dear all , > > my question for today is: How does the restart work in PWscf > when in a > > vc-relax job? > > Once activated the restart, as restart_mode = 'restart', in the > > control section, will PWscf read either the last wave function > and the > > last geometry or just the last density? > > I don't know much about specificity of vc-relax, but in general > when restarting pwscf the > atomic configuration will be read from file (see in > prefix.save/data_file.xml) as well as > the wavefuntions and charge density from the last iteration of > the previous run (if the > files are availalable). > If using wfc_extrapolation and pot_extrapolation, perhaps also > older wfcs and older rho > from previous run will be read from file. > > > Would it possible to restart a job from the previous geometry > instead> of the the wave function? > > You can avoid the wavefunction to be read specifying > startingwfc='atomic' (or simply > removing/renaming the file). The code will use a superposition > of atomic wavefunctions to > build the initial guess (as for the first iteration of a run > "from_scratch"), but this > will require more time to perform the first iteration of the scf > cycle. > > Can I do both of them? > > Both what? > > > HTH > > GS > > > > > All the best, Piero > > -- > > Pieremanuele Canepa > > Room 104 > > School of Physical Sciences, Ingram Building, > > University of Kent, Canterbury, Kent, > > CT2 7NH > > United Kingdom > > --- > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > > o o > | Gabriele Sclauzero, PhD > Student? | > | c/o:?? SISSA & CNR-INFM > Democritos,? | > |??? via Beirut 2-4, > 34014 Trieste (Italy) | > | email: > sclauzer at sissa.it | > | phone: +39 040 3787 > 511? | > | skype: > gurlonotturno | > o o > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Pieremanuele Canepa Room 230 School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/272cbff5/attachment.htm
[Pw_forum] lelfield
Thanks - so it is necessary to optimize the wavefunction before relax WITH LELFIELD. Works now. Thanks again, Jiri Quoting Paolo Giannozzi : > Did you read examples/example31/README ? > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] How dose the restart work?
Dear all , my question for today is: How does the restart work in PWscf when in a vc-relax job? Once activated the restart, as restart_mode = 'restart', in the control section, will PWscf read either the last wave function and the last geometry or just the last density? Would it possible to restart a job from the previous geometry instead of the the wave function? Can I do both of them? All the best, Piero -- Pieremanuele Canepa Room 104 School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom ---
[Pw_forum] GW calculations
hi 2 all, Can anybody suggest the any example for GW calculations. thanks taker care Dev University of Delhi India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/b80fcbb6/attachment.htm
[Pw_forum] Problem on compiling pwscf
Layla > > Quoting Ari P Seitsonen : > > > > > Dear Lorenzo et al, > > > > I can confirm that I also manage to run exactly the same system on a > > Linux cluster (ifort 10.*, MKL) that caused the problem on the IBM > Power6. > > Unfortunately the latter is the only machine where I could run the > > biig system... Well, I'll think of something. Thanks to all for the > > support!! > > > > Greetings, > > > >apsi > > > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > > Physikalisch-Chemisches Institut der Universitaet Zuerich > > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > > On Wed, 21 Oct 2009, Lorenzo Paulatto wrote: > > > >> In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh > >> ha scritto: > >>> the i/o errors on sp6 is most probably due to the problem in the > >>> $CINECA_SCRATCH area. > >>> In fact I'm also getting input output errors there and I think many > other > >>> people are also getting it. > >> > >> Yep, I suspected it. They started after some maintenance last month, so > >> I'm hoping they will disappear sooner or later. > >> > >> We're really going off-topic now, but I wished to post this, to reassure > >> other users who may be clueless and frustrated. Thank you for > confirming. > >> > >> cheers > >> > >> > >> -- > >> Lorenzo Paulatto > >> SISSA & DEMOCRITOS (Trieste) > >> phone: +39 040 3787 511 > >> skype: paulatz > >> www: http://people.sissa.it/~paulatto/ > >> > >> *** save italian brains *** > >> http://saveitalianbrains.wordpress.com/ > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > This message was sent using IMP, the Internet Messaging Program. > > > > -- > > Message: 9 > Date: Wed, 21 Oct 2009 14:13:31 -0400 (EDT) > From: Manoj Srivastava > Subject: [Pw_forum] Left and right going Bloch's states from PWCOND > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Dear All, > I am trying to figure out the left and right going Bloch's states in the > lead from PWCOND. For a given (kx,ky)and energy we get kz. The code only > prints out Bloch's state moving in one direction. eg. in one of the > calculation- > k//=(0.375,-0.375) > Nchannels of the left tip =1 >k1(2pi/a)k2(2pi/a) E-Ef (eV) > > 0.3157801 0.000 0.000 > > Now if I want Bloch's state moving in right as well as left direction, I > can go to kbloch.f90 subroutine, and print out all the eigen values of > AX=exp(ikd)BX, and out of those the ones with real solution would be our > Bloch's state, so I get for each channel two solutions- > kval (-0.275409421993275,1.823688001395235E-010) > kval (0.315780119742506,-3.611201785292708E-012) > > To figure out the direction, I can calculate current associated with these > Bloch's sate and if the current is +ive it is right moving , and if '-'ive > its left moving Bloch's state. I can print out current from jbloch.f90 > subroutine which are - > current eigenvalue -1.86502143831863 1.59149029314457 > > So, clearly the first state with kval=-0.2754094 is left moving and the > other one right moving. Upto here its clear to me how to identify left and > right moving states. > > I get confused when for a given (kx,ky,E), I have more than one Bloch' > state. In another calculation where i get multiple Bloch's state- > Nchannels of the left tip =5 >k1(2pi/a)k2(2pi/a) E-Ef (eV) > > -0.0746301 0.000 0.000 > 0.1205527 0.000 0.000 > 0.3112908 0.000 0.000 > 0.4200218 0.000 0.000 > -0.4935150 0.000 0.000 > > so i did the same trick i did above to first print out kz and then > current, which gives me - > kval (-0.420023481074359,1.979595081419732E-010)(call it a) > kval (0.420023367986768,2.500979698670295E-011) (b) > kval (-0.306507431678779,-1.236804629184431E-011)(c) > kval (-0.125376071175573,-6.134512510438736E-011)(d) > kval (-7.945001124706894E-002,6.683546930037856E-011)(e) > kval (0.106554601758169,-6.427946951285107E-011) (f) > kval (8.866867725358024E-002,8.342250371574646E-011) (g) > kval (0.32514672671,1.260810749228185E-011) (h) > kval (-0.488725859521576,1.769197678346003E-010) (i) > kval (0.479509832763231,1.765499400037283E-010) (j) > > current eigenvalue -9.31389492882581 -1.24296522993488 > -1.21324078359658 -1.11950286753963 -1.08166842367443 > 1.081874821648641.119731465842631.21295295042188 > 1.242800315349409.313897787790 > > So, the first 5 are left moving and rest are right moving. But I dont know > the pairs. for example for left moving state a, what is the corresponding > right moving state whether its f or g ... j ? > > Any help would be appreciated. > > Regards, > Manoj Srivastava > University of Florida, Gainesville. > > > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 28, Issue 54 > > -- Sincerely Jay -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091022/b8117b01/attachment-0001.htm
