[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 a
[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] transmission calculation
Dear Manoj
Please provide also scf files for the leads.
Note that in the case ikind=2 (different leads) the scattering file
should be a double unit cell i.e. should contain the scattering barrier
+ some portion of the right lead + the scattering barrier in order to
have regular periodicity in the z direction. You should also provide
bds parameter which says where the scattering barrier ends (while it
should start from 0).
Regards, Alexander
On Thu, 2009-04-30 at 07:23 -0400, Manoj Srivastava wrote:
> Dear PWSCF users and developers,
> I have tried to do a transmission calcuation and not getting right
> results. I have tried to figure out the reason behind this and realized
> that in my set up for some reason the Bloch waves in left lead get changed
> resulting wrong transmission. By this I meant that, if I just try to
> calculate complex band of the left lead, I have a kz for each kx,ky and E
> but when I am doing transmission calculation, the Bloch's wave in the same
> lead has different kz for the same kx,ky and E, which does not make sense
> as why should the Bloch's wave in lead get affected by the presence of
> scattering region? For the right lead kz remains the same in both cases
> though, which I believe how it should be.
> I did this for several cases, I interchanged right and left leads,
> increased number of atoms in the scattering region, chose scattering
> region in different way, and everytime kz of left lead changes. Following
> is my input file for the scattering region -
>
> scf part -
>
>
> calculation='scf'
> pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo',
> outdir='./',
> prefix='cus',
> /
>
> ibrav =0,
> celldm(1)=4.82,
> nat= 10,
> ntyp= 1,
> ecutwfc =50.0,
> occupations='smearing',
> smearing='gaussian',
> degauss=0.02,
> ecutrho=500
> /
>
> conv_thr = 1.0e-8
> mixing_beta=0.7
> /
> ATOMIC_SPECIES
> Cu 63.55 Cu.pz-d-rrkjus.UPF
> ATOMIC_POSITIONS
> Cu 0.0 0.0 0.0
> Cu -0.5 0.288675134 0.816496581
> Cu -1.0 0.577350269 1.632993162
> Cu -1.5 0.866025404 2.449489743
> Cu 0.0 0.0 3.265986324
> Cu 0.5 -0.288675134 4.082482905
> Cu 1.0 -0.577350269 4.898979486
> Cu 1.5 -0.866025404 5.715476066
> Cu 1.0 -0.577350269 6.531972647
> Cu 0.5 -0.288675134 7.348469228
> K_POINTS (automatic)
> 6 6 4 1 1 1
> CELL_PARAMETERS {hexagonal}
> 1.0 0.0 0.0
> -0.5 0.866025403 0.0
> 0.0 0.0 8.16496581
>
>
>
> conductance part -
>
>
> outdir='./'
> prefixl='cul'
> prefixr='cur'
> prefixs='cus'
> tran_file ='trans.twin'
> ikind=2
> ecut2d=50
> energy0=0.0
> denergy=0.0
> ewind=5.d0
> epsproj=1.d-6
> nz1=25
> /
> 2
> 0.00 0.00 1
> 0.500 -0.500 1
>
> 1
> 0.0
>
> Thank you for your attention.
>
> Regards,
> Manoj Srivastava
> Graduate Student
> Department of Physics
> University of Florida, Gainesville, FL
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
Alexander Smogunov
Email: smogunov at sissa.it
Home page: http://people.sissa.it/~smogunov
[Pw_forum] PWCOND
The leads are semi-infinite in the scattering problem set-up when they are connected by a scattering region. To find the scattering states you need the generalised Bloch states in the parts of leads (their unit cells) adjacent to the scattering region. These you calculate from INFINITE leads taking the unit cell ... You can have a look at my home page (still very draft), where there are some notes and examples in pwcond section. Alexander. ? ???, 22/04/2009 ? 06:31 -0400, Manoj Srivastava ?: > Dear Alexander, > Thank you for your quick response. One follow up question on this. So, > how do you describe your left and right leads, if they are different? If > the leads are different then I need to do two calculations for the lead, > one for each leads. They are semi-infinite, so periodicity in one is in +z > direction and while in the other it is in -z direction. > > Regards, > Manoj > > > On > Wed, 22 Apr 2009, Alexander Smogunov wrote: > > > Dear Manoj. > The pwcond code was written assuming that the unit cell > starts at z=0 and goes in positive z direction, the direction > of transport. Quite probable that when you invert the > cell it does not work properly... > Alexander > > > ? ???, 21/04/2009 ? 23:44 -0400, Manoj Srivastava ?: > > Dear PWSCF users, > > I have a question regarding real band structure calculated from > > PWCOND. Complex band code requires kx,ky and E as input and gives kz > > as output. I have noticed that the answer for kz depends whether you have > > unit cell vectors as (a1,a2,a3) or (a1,a2,-a3). I did a calculation for > > Cu(001) with 2 atoms tetragonal unit cell, with the following input file - > > > > & control > > calculation='scf' > > pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo', > > outdir='./', > > prefix='cu', > > / > > > > ibrav = 0, > > celldm(1)=4.7588286373854648 > > nat= 2, > > ntyp= 1, > > ecutwfc =150.0, > > occupations='smearing', > > smearing='gaussian', > > degauss=0.02, > > ecutrho=400 > > / > > > > conv_thr = 1.0e-8 > > mixing_beta=0.7 > > / > > ATOMIC_SPECIES > > Cu 63.55 Cu.pz-d-rrkjus.UPF > > ATOMIC_POSITIONS > > Cu 0.0 0.0 0.0 > > Cu 0.5 0.5 0.707106781 > > K_POINTS (automatic) > > 8 8 8 1 1 1 > > CELL_PARAMETERS > > 1.0 0.0 0.0 > > 0.0 1.0 0.0 > > 0.0 0.0 1.414213562 > > > > > > outdir='./' > > prefixl='cu' > > band_file ='bands.cu' > > ikind=0 > > energy0=2.d0 > > denergy=-0.5 > > ewind=104.d0 > > epsproj=1.d-6 > > / > > 1 > > 0.0 0.0 1.0 > > 24 > > > > This gives me reasonable answer and it matches up with existing results. > > Now when I changed a3 to -a3, so that the unit cell now has become > > (a1,a2,-a3), the answer does not match up with the previous one. > > Just to give you one concrete example- > > at Fermi energy for kx,ky (0,0) for unit cell (a1,a2,a3) we get kz=-0.1571 > > while for (a1,a2,-a3) we get kz=0.07323. > > I understand that for two different set of unit cell vectors we should not > > in general expect k_z to match, but this is a very special example, as it > > is just mirror symmetry about xy plane. so shouldn't kz in one set have > > value -kz in other? > > Thanks for your attention. > > > > Regards, > > Manoj Srivastava > > Department of Physics > > University of Florida > > Gainesville, FL > > > > > > ___ > > 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 -- Alexander Smogunov Email: smogunov at sissa.it Home page: http://people.sissa.it/~smogunov
[Pw_forum] PWCOND
Dear Manoj. The pwcond code was written assuming that the unit cell starts at z=0 and goes in positive z direction, the direction of transport. Quite probable that when you invert the cell it does not work properly... Alexander ? ???, 21/04/2009 ? 23:44 -0400, Manoj Srivastava ?: > Dear PWSCF users, > I have a question regarding real band structure calculated from > PWCOND. Complex band code requires kx,ky and E as input and gives kz > as output. I have noticed that the answer for kz depends whether you have > unit cell vectors as (a1,a2,a3) or (a1,a2,-a3). I did a calculation for > Cu(001) with 2 atoms tetragonal unit cell, with the following input file - > > & control > calculation='scf' > pseudo_dir = '/home/manoj/espresso-4.0.1/pseudo', > outdir='./', > prefix='cu', > / > > ibrav = 0, > celldm(1)=4.7588286373854648 > nat= 2, > ntyp= 1, > ecutwfc =150.0, > occupations='smearing', > smearing='gaussian', > degauss=0.02, > ecutrho=400 > / > > conv_thr = 1.0e-8 > mixing_beta=0.7 > / > ATOMIC_SPECIES > Cu 63.55 Cu.pz-d-rrkjus.UPF > ATOMIC_POSITIONS > Cu 0.0 0.0 0.0 > Cu 0.5 0.5 0.707106781 > K_POINTS (automatic) > 8 8 8 1 1 1 > CELL_PARAMETERS > 1.0 0.0 0.0 > 0.0 1.0 0.0 > 0.0 0.0 1.414213562 > > > outdir='./' > prefixl='cu' > band_file ='bands.cu' > ikind=0 > energy0=2.d0 > denergy=-0.5 > ewind=104.d0 > epsproj=1.d-6 > / > 1 > 0.0 0.0 1.0 > 24 > > This gives me reasonable answer and it matches up with existing results. > Now when I changed a3 to -a3, so that the unit cell now has become > (a1,a2,-a3), the answer does not match up with the previous one. > Just to give you one concrete example- > at Fermi energy for kx,ky (0,0) for unit cell (a1,a2,a3) we get kz=-0.1571 > while for (a1,a2,-a3) we get kz=0.07323. > I understand that for two different set of unit cell vectors we should not > in general expect k_z to match, but this is a very special example, as it > is just mirror symmetry about xy plane. so shouldn't kz in one set have > value -kz in other? > Thanks for your attention. > > Regards, > Manoj Srivastava > Department of Physics > University of Florida > Gainesville, FL > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Alexander Smogunov Email: smogunov at sissa.it Home page: http://people.sissa.it/~smogunov
[Pw_forum] Transmission calculation using PWCOND
Dear Manoj
On Wednesday 01 April 2009 22:57, Manoj Srivastava wrote:
> Dear PWSCF users and developers,
> I have been trying to understand the PWCOND code for transmission
> calculation, basically 'transmit.f90' file. The wavefunction in the left
> lead, right lead and scattering region is given by -
>
>psi_k+sum_{k'}r_{kk'}psi_k'
> psi= sum_{n} a_n psi_n+ sum_{\alpha l m} C_{\alpha l m}psi_{\alpha l m}
>sum_{k'}t_{kk'}psi_k'
>
> The above expression is from Choi & Ihm's paper, on which I believe PWCOND
> is based on. Now undetermined coefficients in above expression are
> r_{kk'}, a_n, C_{\alpha,l,m}, t_kk'. I am confused on code evaluates these
> coefficients. My understanding is you first get the wavefunction in the
> leads and then solve scattering region the same way to get the
> wavefunction in scattering region, so at this point you have already
> determined a_n and C_{\alpha,l,m}. At last do boundary matching condition
> between leads and scattering region to get reflection and transmission
> coefficient. Am I right?
No, the scattering state (SS) is completely determined by unknown
coefficients which are: {r_kk', a_n, a_alpha, t_kk'}, the first defines the
SS in the left lead, the two next in the scattering region, and the last one
in the right lead. What you have found before are just basis solutions phi_n
and phi_alpha of the Sroedinger eq. in the scattering region over which you
expand the SS with coefficients (unknown yet) a_n and a_alpha.
Hope this helps,
Alexander
> My thinking is based on simple quantum mechanics
> scattering problem where we solve schrodinger's equation in each region
> and then do boundary matching to get reflection and transmission
> coefficients.
>
> Now looking at the subroutine 'transmit.f90', this does not appear to be
> the case. It seems as if we are solving the Schrodinger's equation in the
> scattering region and doing boundary matching at the same time. Using a
> big matrix and solving something like AX=B. Would anybody mind explaing
> what's going on in subroutine transmit.f90?
>
> Regards,
> Manoj Srivastava
> Physics Graduate Student
> University Of Florida, Gainesville, FL
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] segmentation faults in pwcond.x
Dear Derek Try to use 8 or 16 CPUs, unfortunately the pwcond is supposed to run with 2^n (n integer) CPUs, we should put the check of that ... Regards, Alexander On Wednesday 25 February 2009 20:14, Derek Stewart wrote: > Hi everyone, > > I am trying to do some calculations with pwcond to determine the complex > band structure for a fairly large unit cell structure (22 atoms). I am > using QE version 4.0.4 compiled with the intel compilers (ifort & icc > v10.1, mkl 10.0.4) in parallel with lam-mpi 7.1.4. I have no problem > running the scf calculation. > > However, my pwcond calculation crashes after printing out the atomic > positions and the following lines: > > k(1) = ( 0.000 0.000), wk = 1.000 > > ngper, shell number = 951 256 > ngper, n2d = 951 212 > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLineSource > Stack trace terminated abnormally. > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLineSource > > The run was done in parallel over 10 processors. I have set the stack as > unlimited. > > Looking back through the pwscf archive, it appears that other people have > run into segmenation faults at a similar point in their calculation. It > was mentioned that pwcond performs a diagonilization over a non-symmetric > matrix that occasionally crashes. Has this issue been resolved? Also, are > there problems with larger systems for pwcond and total RAM required? > > All my parameters for the pwcond input file are similar to those used in > example12. > > Any suggestions would be greatly appreciated! > > Thanks, > > Derek > > > > Derek Stewart, Ph. D. > Scientific Computation Associate > http://www.people.cornell.edu/pages/das248/ > 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
[Pw_forum] error in pwcond.x calculations
On Monday 09 February 2009 08:59, Gabriele Sclauzero wrote: > ErJun Kan wrote: > > Dear all, > > > > I have reduced the size of cell, it still does not work. > > what is the problem? thank you. > > I think that pwcond was not programmed in order to work with ibrav=0. Why > don't you use an orthorhombic cell type? You should be able to specify > atomic positions of your system also with that ibrav. PWCOND should also work for ibrav=0 if the cell is MONOCLINIC... once again. Regards, A. > > > $ > > !and the pwcond.x calculation part: > > > > outdir='./', > > prefixl='gan', > > prefixs = 'gan' > > Another problem could be here: why do you specify the same prefix for both > left lead and scattering region? Are you sure you understood the meaning of > those prefixes? If not, please try to read some documentation and if it's > still not clear you can ask to this forum. > > > tran_file='trans.gan1', > > ikind=1, > > iofspin = 2 > > energy0=2.95d0, > > denergy=-0.1d0, > > ewind=3.d0, > > epsproj=1.d-6, > > nz1 =6 > > / > > 1 > > 0.0 0.0 1.0 > >20 > > $$$ > > For electric conductivity calculations, the error signals: > > > > k(1) = ( 0.000 0.000), wk = 1.000 > > > > ngper, shell number = 211 62 > > ngper, n2d = 211 211 > > Application 2036109 exit signals: Killed > > Application 2036109 resources: utime 0, stime 0 > > > > Becasue the number of atoms is small now, I do not think the problem is > > caused by out of memory. > > Sorry, but wouldn't it be nice if you sign your posts and provide > affiliation? (since this is the netiquette of this forum). Thanks! > > BTW, the name of Paolo is Paolo, not Palo... > > Gabriele
[Pw_forum] error in pwcond.x calculations
Dear ErJun Kan
What kind of system do you study?
For conductance calculation you should have two semi-infinite
left and right metallic leads connected by some scattering region
which should match PERFECTLY to the leads. What are the leads and the
scattering region in your case?
Regards,
Alexander
On Saturday 07 February 2009 20:45, ErJun Kan wrote:
> Dear all,
>
> I have reduced the size of cell, it still does not work.
> what is the problem? thank you.
> +++
> +++
> ! SCF calculation part:
> # self-consistent calculation
>
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = './',
> outdir='./'
> prefix='gan'
> /
>
> ibrav = 0,
> nat = 36
> ntyp= 3,
> ecutwfc = 15.0,
> nspin = 2
> starting_magnetization(1)=0.7
> occupations='smearing',
> smearing='gaussian',
> degauss=0.01
> /
>
> diagonalization='$diago'
> mixing_mode = 'plain'
> electron_maxstep = 200
> conv_thr = 1.0e-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Mn 54.938 Mn.pbe-sp-van.UPF
> Ga 69.72 Ga.pbe-nsp-van.UPF
> N 14.00 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS {angstrom}
> Mn 1.590000.0 -6.425908496
> Ga 4.770000.0 -6.425908496
> Ga 7.950000.0 -6.425908496
> Ga-0.00.0 -3.671947712
> Ga 3.180000.0 -3.671947712
> Ga 6.360000.0 -3.671947712
> Ga 1.590000.0 -0.917986928
> Ga 4.770000.0 -0.917986928
> Ga 7.950000.0 -0.917986928
> Ga-0.02.59150 -5.507921568
> Ga 3.180002.59150 -5.507921568
> Ga 6.360002.59150 -5.507921568
> Ga 1.590002.59150 -2.753960784
> Ga 4.770002.59150 -2.753960784
> Ga 7.950002.59150 -2.753960784
> Ga-0.02.591500.0
> Ga 3.180002.591500.0
> Ga 6.360002.591500.0
> N -0.04.542899554 -5.507921568
> N 3.180004.542899554 -5.507921568
> N 6.360004.542899554 -5.507921568
> N 1.590004.542899554 -2.753960784
> N 4.770004.542899554 -2.753960784
> N 7.950004.542899554 -2.753960784
> N -0.04.5428995540.0
> N 3.180004.5428995540.0
> N 6.360004.5428995540.0
> N 1.590001.951399554 -6.425908496
> N 4.770001.951399554 -6.425908496
> N 7.950001.951399554 -6.425908496
> N -0.01.951399554 -3.671947712
> N 3.180001.951399554 -3.671947712
> N 6.360001.951399554 -3.671947712
> N 1.590001.951399554 -0.917986928
> N 4.770001.951399554 -0.917986928
> N 7.950001.951399554 -0.917986928
> K_POINTS (automatic)
> 3 7 3 0 0 0
> CELL_PARAMETERS { cubic}
> 18.034 0. 0.
> 0. 9.7980 0.
> 0. 0. 15.6181
> +++
> +++
> SCF calculatons show no any problems, and the total energy
> is well converged.
>
> $
> !and the pwcond.x calculation part:
>
> outdir='./',
> prefixl='gan',
> prefixs = 'gan'
> tran_file='trans.gan1',
> ikind=1,
> iofspin = 2
> energy0=2.95d0,
> denergy=-0.1d0,
> ewind=3.d0,
> epsproj=1.d-6,
> nz1 =6
> /
> 1
> 0.0 0.0 1.0
>20
> $$$
> For electric conductivity calculations, the error signals:
>
> k(1) = ( 0.000 0.000), wk = 1.000
>
> ngper, shell number = 211 62
> ngper, n2d = 211 211
> Application 2036109 exit signals: Killed
> Application 2036109 resources: utime 0, stime 0
>
> Becasue the number of atoms is small now, I do not think the problem is
> caused by out of memory.
>
> In your mail:
> >From: Paolo Giannozzi
> >Reply-To: PWSCF Forum
> >To: ErJun Kan ,
>
> PWSCF Forum
>
> >Subject: Re: [Pw_forum] error in pwcond.x calculations
> >Date:Fri, 06 Feb 2009 17:23:18 +0100
> >
> >ErJun Kan wrote:
> > > Application 1942431 exit codes: 139
> > > Application 1942431 exit signals: Killed
> >
> > out of memory?
> >
> > --
> > 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 mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] segmentation fault when using pwcond.x
Dear Wang Try to replace the subroutine PWCOND/init_orbitals.f90 by the one from espresso-4.0.3 distribution. This might fix the problem. regards, Alexander On Thursday 25 December 2008 19:29, Wang Qinjing wrote: > Dear all: > > I am using pwcond.x to calculating the transimission of a system. The > pwcond.x is compiled by openmpi 1.1.4. The pwcond.x was tested and > confirmed get the same results as the example 12. > > I wrote the input file just follow the example 12. The necessary files from > the scf calculation is in the directory ./outdir. The input file is as > follows: > > -- > > outdir='./outdir', > prefixl='lead', > prefixs='scattering', > tran_file='trans.file', > ikind = 1, > energy0=3.d0, > denergy=0.d0, > ewind=4.d0, > epsproj=1.d-2, > nz1 = 1, > / > 1 > 0.0 0.0 1.0 > 18 > 3.0 > 2.7 > 2.5 > 1.6 > 1.0 > 0.9 > 0.1 > 0.0 > -0.1 > -0.25 > -1.15 > -1.45 > -1.9 > -3.0 > -4.0 > -5.0 > -6.0 > -6.2 > - > > After I typed the command "pwcond.x < cond.in ", the last line of the > standard out is as follows: > > --- > k(1) = ( 0.000 0.000), wk = 1.000 > > ngper, shell number = 537 108 > Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR) > Failing at addr:0x98f7e70da0 > [0] func:/opt/mpi/ifort/openmpi-1.1.4/lib/libopal.so.0 [0x2a9588366a] > [1] func:/lib64/tls/libpthread.so.0 [0x31c8e0c420] > [2] func:pwcond.x(local_1_+0x110e) [0x478778] > [3] func:pwcond.x(local_+0xab6) [0x474fdc] > [4] func:pwcond.x(do_cond_+0x8ed) [0x45a565] > [5] func:pwcond.x(MAIN__+0x48) [0x4584b4] > [6] func:pwcond.x(main+0x2a) [0x44c2a2] > [7] func:/lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x31c851c4bb] > [8] func:pwcond.x(free+0x52) [0x44c1ea] > *** End of error message *** > Segmentation fault > --- > > What may the problem be? > > Thank you in advance. > > Yours Wang > > > > > > > Wang Qinjing, Physics Department, > Fudan University
