From eyvaz_isaev at yahoo.com  Tue Apr  1 17:35:42 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 1 Apr 2003 07:35:42 -0800 (PST)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <200303311523.17363.giannozz@nest.sns.it>
Message-ID: <20030401153542.55527.qmail@web80410.mail.yahoo.com>

Dear Gosia and Paolo,

Thank you for your comments. I am very sorry for the
delayed reply. Unfortunately, there are a lot of  
useless  things I have to do.

I would like to clarify what I am doing. According to
7-th example,  the code is able to calculate
\lambda_{nk} (in the example k-point is X).
I am calculating it for a number of k-points in the
1/48 part of the BZ for FCC lattice. The origin of the
k-points I am using is slightly shifted (so, it is
not k=(000)).  I supposed that later \lambda_{nk}
could be  integrated using the tetrahedron method.

So, my question was  about correctness of this
procedure and as I understood there is no problem,
isn't it?

I am not going to calculate \lambda integrating of
functions containing double delta functions by means
of the tetrahedron method. It is well known that it is
not
easy to integrate this kind of functions using
tetrahedra.

Finally, I will be happy, if the procedure is correct
and I can evaluate estimated \lambda.

Regards,
Eyvaz.
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> Hi Gosia
> 
> > No, it is not not correct. Look to the definition
> of el-ph
> > in one of Savrasov's papers and you will see that
> that there is
> > double delta on Fermi surface. You can split the
> integration over
> > phonon vectors (q-points) and over electron
> momentum (k-points)
> > if you first  integrate over phonons and later
> over electrons.
> > Not the other way around. Just because there is
> delta_k+q delta_k .
> 
> the el-ph coefficients in PWscf are presently
> calculated by performing
> the sum over k at a given q, then summing the
> results over q. Maybe
> I haven't understood your point: are you implying
> that this is not correct?
> While I agree that the present implementation is
> dumb and ineffective,
> I don't see anything wrong with it. 
> 
> > You try to integrate delta_k * delta_q  or
> delta_k+q * delta_q
> > if I understand correctly your e-mail.
> > If you start from the integration over k first
> then at q=0 you meet
> > the problem of delta_k*delta_k+0 which is
> mathematically not defined.
> 
> A gaussian broadening scheme is used to deal with
> the double delta. 
> In this scheme, the double delta should be defined
> also for q=0.  Maybe 
> what bothers you is that in the q=0 limit the
> function to be summed 
> contains a 1/\omega^2 term. I "solved" the problem
> by averaging over
> translated grids (that do not include q=0). For an
> estimate of \lambda - 
> that is what most people want - this should be good
> enough. For an 
> accurate value of \lambda, I don't know, but getting
> an accurate value 
> of \lambda is difficult anyway
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417,
> 050563513     
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via
> della Faggiola 19
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From likedew at phys.ksu.edu  Tue Apr  1 17:43:20 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Tue, 1 Apr 2003 09:43:20 -0600
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
Message-ID: <DB9A941A04F3F4409228C0382CE4BC8145EE68@iris.phys.ksu.edu>

Hello,

I'm trying to analyze the displacement for each vibrational mode
calculated at q=0.
But I can't see how/where to access/find eigenvectors for calculated
vibrational modes :(
I already read all READMEs and INPUT_* but no help. Does that "dynmat.x"
program have something to do with it?

Sampyo


 


From proffess at yandex.ru  Wed Apr  2 08:37:05 2003
From: proffess at yandex.ru (Sergei Lisenkov)
Date: Wed, 2 Apr 2003 10:37:05 +0400 (MSD)
Subject: [Pw_forum] error
Message-ID: <3E8A8511.000004.06487@camay.yandex.ru>

Dear PWscf users,

I tried o calculate my example (Carbon, 62 atoms), but I have error:


/users/sergey/pwscf/work 9 % pw-arthur.x < c62.in

     Program PWSCF 1.2.0  starts ...
     Today is  2Apr2003 at  1:29:44

     Ultrasoft (Vanderbilt) Pseudopotentials
     Complex Hamiltonian

     current dimensions of program pwscf are:
     ntypx=    6 npsx =    6 lmax =    3 npk =40000
     nbrx =     6 lqmax =     7 nqfm =     8
Warning: card  ignored
Warning: card  ignored
Warning: card  ignored
 Reading pseudopotential file in UPF format

     current restart_mode = from_scratch
     current disk_io mode = default

     RECOVER from restart file has been switched off on input

     Writing file C62.save
     file written

  +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++
    Fatal error in routine `allocate_real_1d': Memory allocation failed
  +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++


Input/Output Error 458: Object not allocated

   In Procedure: error_handler..trace_back
        At Line: 64

      Statement: List-Directed WRITE
           Unit: 6
   Connected To: Stdout
           Form: Formatted (contains List-Directed records)
         Access: Sequential
Records Read   : 0
Records Written: 26

Current I/O Buffer:

    Called by
              !


End of diagnostics

What doest it mean? I have memory 4GB.

Thanks.
Sergey


From xhongjun at mail.ustc.edu.cn  Wed Apr  2 15:19:43 2003
From: xhongjun at mail.ustc.edu.cn (Hongjun Xiang)
Date: Wed, 2 Apr 2003 21:19:43 +0800 (CST)
Subject: [Pw_forum] phonon error using mpi(linux , ifc ,mpich )
Message-ID: <Pine.GSO.4.31L2A.0304022106570.15578-100000@mail>

Dear PWscf users,
  I have compiled a mpi version for pwscf 1.2.0.
  pw.x runs well,but ph.x encounters error when I perform
a test on example6,some errors occur:
The gaas.phG.out file reads:

     Program PHONON 1.2.0 starts ...
     Today is  2Apr2003 at 20:47:16

     Parallel version (MPI)
     Number of processors in use:      4
     R & G space division: nprocp =    4
...
      Computing electric fields


      iter #   1   av.it.:   7.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.942E-06


      iter #   2   av.it.:  10.0
      thresh= 0.971E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.348E-07


      iter #   3   av.it.:  11.0
      thresh= 0.187E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.121E-07


      iter #   4   av.it.:  11.7
      thresh= 0.110E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.139E-06


      iter #   5   av.it.:  11.5
      thresh= 0.373E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.606E-06


      iter #   6   av.it.:  11.3
      thresh= 0.778E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.406E-06

...
      iter #  95   av.it.:  10.5
      thresh= 0.694E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.757E-05


      iter #  96   av.it.:  11.3
      thresh= 0.275E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.275E-04


      iter #  97   av.it.:  10.8
      thresh= 0.525E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.959E-05


      iter #  98   av.it.:   9.5
      thresh= 0.310E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.833E-05


      iter #  99   av.it.:  10.5
      thresh= 0.289E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.106E-04


      iter # 100   av.it.:  11.2
      thresh= 0.325E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.204E-05

     PHONON       :  4m 9.01s CPU time

     phq_setup    :     0.09s CPU
     phq_init     :     0.35s CPU

     phq_init     :     0.35s CPU
     init_vloc    :     0.02s CPU (       2 calls,   0.009 s avg)
     init_us_1    :     0.20s CPU
     init_us_2    :     0.04s CPU (     202 calls,   0.000 s avg)

     cgsolve      :   148.11s CPU (     606 calls,   0.244 s avg)
     incdrhoscf   :     8.23s CPU (     600 calls,   0.014 s avg)
     dv_of_drho   :     1.94s CPU (     300 calls,   0.006 s avg)
     mix_pot      :    53.44s CPU (     100 calls,   0.534 s avg)


     cgsolve      :   148.11s CPU (     606 calls,   0.244 s avg)
     ch_psi       :    94.18s CPU (    7265 calls,   0.013 s avg)

     ch_psi       :    94.18s CPU (    7265 calls,   0.013 s avg)
     h_psiq       :    80.44s CPU (    7265 calls,   0.011 s avg)
     last         :    14.73s CPU (    7265 calls,   0.002 s avg)

     h_psiq       :    80.44s CPU (    7265 calls,   0.011 s avg)
     firstfft     :    38.13s CPU (   26963 calls,   0.001 s avg)
     secondfft    :    37.94s CPU (   26963 calls,   0.001 s avg)
     add_vuspsi   :     0.75s CPU (    7265 calls,   0.000 s avg)

     incdrhoscf   :     8.23s CPU (     600 calls,   0.014 s avg)


      General routines
     ccalbec      :    13.85s CPU (   16968 calls,   0.001 s avg)
     cft3         :     2.09s CPU (     901 calls,   0.002 s avg)
     cft3s        :    86.10s CPU (   63478 calls,   0.001 s avg)
     davcio       :    43.23s CPU (    3174 calls,   0.014 s avg)
      Parallel routines
     reduce       :    94.15s CPU (  104284 calls,   0.001 s avg)
     Dynamical memory:   1.83Mb current,   2.83Mb maximum



Is there some bug in solve_e.f90?
If it is my error in compiling ph.x,please give me some hints on how to
compile a mpi version for pwscf .

sincerely yours.
xianghjun




From breezejd at sbu.ac.uk  Wed Apr  2 16:26:35 2003
From: breezejd at sbu.ac.uk (Jonathan Breeze)
Date: Wed, 2 Apr 2003 15:26:35 +0100
Subject: [Pw_forum] drho calculation
Message-ID: <001f01c2f923$dda67340$95039488@breezy>

Ciao,

I have been attempting to produce a drho file using the phonon code (ph.x) for MgO.  I have succeded is calculating the dynamical matrix (after scf for q=0 and non-scf for q calulations) which gives accurate phonon dispersion curves compared to neutron diffraction data.
When I run ph.x to calculate a drho file, it generates 3 files (.drho1, .drho2 and .drho3) each about 220K  which contain a lot of numbers.  Following this, a the .drho file (shown below) is produced which seems a little truncated at 1K and the 13824*0.E+0 seems rather suspicious.  This doesn't seem right to me.  

Can anyone offer assistance? Many thanks

Jonathan Breeze
Physical Electronics and Materials
EEIE
South Bank University
103 Borough Road
London SE1 0AA


(mgo.drho)

24 24 24 24 24 24 2 2

2 7.96600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

282.9003828858 4.0000000000 44.0000000000 0

1 Mg 2.00 0.0000000000 0.0000000000 0.0000000000

2 O 6.00 0.5000000000 0.5000000000 0.5000000000

13824*0.E+0


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From giannozz at nest.sns.it  Wed Apr  2 20:10:48 2003
From: giannozz at nest.sns.it (Paolo GIANNOZZI)
Date: Wed, 02 Apr 2003 20:10:48 +0200
Subject: [Pw_forum] phonon error using mpi(linux , ifc ,mpich )
In-Reply-To: <Pine.GSO.4.31L2A.0304022106570.15578-100000@mail>
Message-ID: <web-3178028@sns.it>

Hi

> Is there some bug in solve_e.f90?

nothing known. Try to reduce alpha_mix and see if the 
problem disappears. Are you using mkl libraries ? 
Try to use lapack instead 

Paolo




From giannozz at nest.sns.it  Wed Apr  2 20:33:44 2003
From: giannozz at nest.sns.it (Paolo GIANNOZZI)
Date: Wed, 02 Apr 2003 20:33:44 +0200
Subject: [Pw_forum] error
In-Reply-To: <3E8A8511.000004.06487@camay.yandex.ru>
Message-ID: <web-3178190@sns.it>

Hi

>   +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++
>     Fatal error in routine `allocate_real_1d': 
>     Memory allocation failed
>   +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++ +++

this is the error. What follows is, I think, an 
error of the error routine (a second-order error)
so you may ignore it

> What does it mean? I have memory 4GB.

it means exactly what it says: the code cannot
allocate an array (a one-dimensional real array).
Why, I don't know: we need to know which array
cannot be allocated, how much memory is required, 
how much memory you are allowed to allocate (which 
can be much less than 4Gb, depending on the local
configuration), etc.

Paolo


From giannozz at nest.sns.it  Wed Apr  2 23:20:19 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 2 Apr 2003 23:20:19 +0200 (CEST)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <20030401153542.55527.qmail@web80410.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0304022313090.5040-201000@bernina.cmp.sns.it>

Hi

> According to 7-th example,  the code is able to
> calculate \lambda_{nk} (in the example k-point is X).
> I am calculating it for a number of k-points in the
> 1/48 part of the BZ for FCC lattice. The origin of the
> k-points I am using is slightly shifted (so, it is
> not k=(000)).  I supposed that later \lambda_{nk}
> could be  integrated using the tetrahedron method.

you do not need any tetrahedron method: you just average over
the irreducible BZ. You can use gaussian broadening to calculate
alpha^2F(omega). I am attaching the code I used to sum over q
(no warranty that it works) and some notes I wrote.

Paolo
--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

-------------- next part --------------

      program elph

      implicit none
      integer npk, nsigx, nmodex, nex
      parameter(npk=200, nsigx=50, nmodex=100, nex=200)
      integer nks, ios, iuelph, ngauss, ngauss1, ngaussq, nsig, nmodes
      integer ik, ng, mu, nu, i
      real*8 q(3,npk), wk(npk), degauss(nsigx), w2(nmodex),
     +     dosef(nsigx), ef(nsigx), lambdaq(nmodex,nsigx),
     +     lambda(nsigx), alpha2F(nex,nsigx), logavg
      real*8 qread(3), dosef1, ef1, degauss1, gammaq, lambda2,
     +     w0gauss, degaussq, emax, deltae, e, omega, sum
      character*50 filelph
      external w0gauss

c emax and degaussq in THz
      read(5,*) emax, degaussq,ngaussq
      deltae=emax/(nex-1)
      read(5,*) nks
      if (nks.gt.npk) call error('lambda','too many q-points',npk)
      sum=0.d0
      do ik=1,nks
         read(5,*) q(1,ik), q(2,ik), q(3,ik), wk(ik)
         sum = sum + wk(ik)
      end do
      do ik=1,nks
         wk(ik)=wk(ik)/sum
      end do

      iuelph=4
      do ik=1,nks
         read(5,'(a)') filelph
         open(unit=iuelph,file=filelph,status='old',iostat=ios)
         read (iuelph,*) qread(1),qread(2),qread(3), nsig, nmodes
         if ( (qread(1)-q(1,ik))**2 + (qread(2)-q(2,ik))**2 
     +       +(qread(3)-q(3,ik))**2 .gt. 1.d-6) 
     +      call error('lambda','inconsistent q read',ik)
         if (nsig.le.0.or.nsig.gt.nsigx)
     +        call error('lambda','wrong/too many gauss.broad.',nsigx)
         if (nmodes.le.0.or.nmodes.gt.nmodex)
     +        call error('lambda','wrong # or too many modes',nmodex)
         if (ik.eq.1) then
            do ng=1,nsig
               lambda(ng)=0.d0
               do i=1,nex                  
                  alpha2F(i,ng)=0.d0
               end do
            end do
         end if
c read omega^2
         read(iuelph,*) (w2(nu),nu=1,nmodes)
c read data
         do ng=1,nsig
            read (iuelph,9000) degauss1, ngauss1
            if (ik.eq.1) then
               degauss(ng)=degauss1
               ngauss =ngauss1
            else
               if (degauss(ng).ne.degauss1.or.ngauss.ne.ngauss1)
     +          call error('lambda','inconsistent gauss.broad. read',ik)
            end if
            read (iuelph,9005) dosef1, ef1
            if (ik.eq.1) then
               dosef(ng)=dosef1
               ef(ng)=ef1
            else
               if (dosef(ng).ne.dosef1.or.ef(ng).ne.ef1)
     +          call error('lambda','inconsistent DOS(Ef) read',ik)
            end if
            do mu=1,nmodes
               read (iuelph,9010) nu, lambdaq(mu,ng), gammaq
               if (nu.ne.mu) call error('lambda','wrong mode read',mu)
c sum over k-points
               lambda(ng) = lambda(ng) + wk(ik)*lambdaq(mu,ng)
               do i=1,nex
                  e=(i-1)*deltae
c 1 Ry = 3289.828 THz
                  omega=sqrt(w2(mu))*3289.828
                  alpha2F(i,ng) = alpha2F(i,ng)
     +                 + wk(ik)*lambdaq(mu,ng)*omega*0.5d0
     +                  *w0gauss((e-omega)/degaussq,ngaussq)/degaussq
               end do
c
            end do
c
         end do
         close(unit=iuelph)

      end do

      open(unit=iuelph,file='lambda.dat',status='unknown',
     +     form='formatted')
      write(iuelph,9014)
      do ng=1,nsig
c lambda2 is used as a check
c logavg is the logarithmic average of omega used in McMillan's formula (?)
         lambda2=0.d0
         logavg =0.d0
         do i=2,nex
            e=(i-1)*deltae
            lambda2=lambda2 + alpha2F(i,ng)/e
            logavg =logavg + alpha2F(i,ng)*log(e)/e
         end do
         lambda2=lambda2*2.d0*deltae
         logavg =logavg*2.d0 *deltae
c 1 THz = 50 K
         logavg=exp(logavg/lambda2)*50.d0
         write(6,9015) lambda(ng), lambda2, logavg,dosef(ng),degauss(ng)
         write(iuelph,9016) 
     +        degauss(ng), lambda(ng), lambda2, logavg,dosef(ng)
      end do
      close(unit=iuelph)

      open(unit=iuelph,file='alpha2F.dat',status='unknown',
     +     form='formatted')
      write(iuelph,9020) (degauss(ng),ng=1,nsig)
      do i=1,nex
         e=(i-1)*deltae
         write(iuelph,9025) e,(alpha2F(i,ng),ng=1,nsig)
      end do
      close(unit=iuelph)

      stop
 9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)
 9005 format(5x,'DOS =',f10.6,' states/spin/Ry/Unit Cell at Ef=',
     +       f10.6,' eV')
 9010 format(5x,'lambda(',i2,')=',f10.6,'   gamma=',f10.6,' GHz')
 9014 format('# degauss   lambda    int alpha2F  <log w>     N(Ef)')
 9015 format(5x,'lambda =',f9.6,' (',f10.6,')  <log w>=',f9.3,'K  ',
     +          'N(Ef)=',f9.6,' at degauss=',f5.3)
 9016 format(f7.3,2f12.6,f10.3,2f12.6)
 9020 format('# E(THz)',10(f10.3))
 9025 format(f8.4,10(f10.5))

      end

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From baknoo at tokyo.rist.or.jp  Thu Apr  3 04:49:15 2003
From: baknoo at tokyo.rist.or.jp (Noah_Park)
Date: Thu, 3 Apr 2003 11:49:15 +0900
Subject: [Pw_forum] !Charge density of  "Sadam Hussein"
References: <Pine.LNX.4.44.0304022313090.5040-201000@bernina.cmp.sns.it>
Message-ID: <000c01c2f98b$9e03ba50$4b00a8c0@u95e9iatlagckyh>

Dear All;
When I calculate Iron atoms in the interstitial of graphite,
I found the following messages are persistent over the self-consistency steps.
   > npt with |zeta| > 1 : 53321, npt tot 878400, 6.10 %
   > npt with rhoup <0 : 266028, npt tot 878400, 30.41%
   > npt with rhodw<0 : 266028, npt tot 878400, 27.81%

Assuming it is due to incompleteness of FFT mesh, I increased the energy cutoff.
But such "npt"s do not decrease measurably.
My question is that,
    1. what is the origin for such unphysical(?) charge density on a certain point ?
    2. Is it really no problem, as the code does not produce warning message ?

When I tested Iron bulk(FCC, and BCC), very small amount of  such npt points appear,
    > npt with rhoup <0 : 1, npt tot 5832, 0.02%.
However, appearing physical results, for example, 
the energy difference between nonmagnetic FCC and magnetic BCC looks decent.

I really appreciate any of comments.

Noah

 

From zyli at 263.sina.com  Thu Apr  3 10:45:41 2003
From: zyli at 263.sina.com (zyli)
Date: Thu, 03 Apr 2003 16:45:41 +0800
Subject: [Pw_forum] STM calculations
Message-ID: <20030403084541.8459.qmail@sina.com>

Dear PWSCF users:

    I have some questions about STM calculations by PWSCF.

    What's the meaning of the parameter 'dz' in STM calculations
with 'matching' mode. And why this mode is needed? In the source
code, the stmdos seems to add contributes from all zz (zz=z+dz*
(irz-2)) values. Why?

   Thanks

zyli
  

===================================================================


From degironc at sissa.it  Thu Apr  3 11:50:21 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 03 Apr 2003 11:50:21 +0200
Subject: [Pw_forum]  negative densities
References: <Pine.LNX.4.44.0304022313090.5040-201000@bernina.cmp.sns.it> <000c01c2f98b$9e03ba50$4b00a8c0@u95e9iatlagckyh>
Message-ID: <3E8C03DD.1070405@sissa.it>

When using US pseudopotentials negative densities can appears because
the cutoff used is not sufficient to include all relevant Fourier component
of the augmentation charges.
When this happens the augmentation charge do not decays with an
exponential tail as one expect but has an oscillating tail that does not 
decay.
If your system has "empty" regions where no other electron penetrates
significantly then this oscillatin g tail could be the only contribution 
to the
charge density and this could therefore result to be negative.

This is your case: a single iron atom in a rather open structure
Other systems where this happens are isolated atoms, molecules in a box, 
slabs
simulating surfaces and similar. In bulk metallic systems this problem 
should
not appear or involve only a minority of sites.

After all, this negative points should not be harmful. They appear in 
regions
ofmotherwise very low density that contribute very little to the total 
energy
and other properties. But it is annoying to see them.

The solution should be to increase the cutoff (or at least the cutoff 
for the
density ecutrho). It seems that this does not improve in your case but
probably you need a larger value of ecutrho/ecutwfc.
One more thing to look at would be the lowest value of the negative charge.
It could be that the fraction of negative points does not decrease (because
the tail is still oscillating) but they are approaching zero. This would be
a signal that things are improving after all. You need to edit 
PW/v_of_rho.f90
in order to compute and output this information but should be easy.

Stefano dce Gironcoli


Noah_Park wrote:

>Dear All;
>When I calculate Iron atoms in the interstitial of graphite,
>I found the following messages are persistent over the self-consistency steps.
>   > npt with |zeta| > 1 : 53321, npt tot 878400, 6.10 %
>   > npt with rhoup <0 : 266028, npt tot 878400, 30.41%
>   > npt with rhodw<0 : 266028, npt tot 878400, 27.81%
>
>Assuming it is due to incompleteness of FFT mesh, I increased the energy cutoff.
>But such "npt"s do not decrease measurably.
>My question is that,
>    1. what is the origin for such unphysical(?) charge density on a certain point ?
>    2. Is it really no problem, as the code does not produce warning message ?
>
>When I tested Iron bulk(FCC, and BCC), very small amount of  such npt points appear,
>    > npt with rhoup <0 : 1, npt tot 5832, 0.02%.
>However, appearing physical results, for example, 
>the energy difference between nonmagnetic FCC and magnetic BCC looks decent.
>
>I really appreciate any of comments.
>
>Noah
>
> 
>??????????????????????????????????????????j)b?	b?????+?o????????i?????zj
?+h????f??f??X??)???p??+
>  
>





From eyvaz_isaev at yahoo.com  Thu Apr  3 11:58:08 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 3 Apr 2003 01:58:08 -0800 (PST)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <Pine.LNX.4.44.0304022313090.5040-201000@bernina.cmp.sns.it>
Message-ID: <20030403095808.34279.qmail@web80408.mail.yahoo.com>

Dear Paolo, 

Thanks a lot!!! 

Eyvaz.
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> Hi
> 
> > According to 7-th example,  the code is able to
> > calculate \lambda_{nk} (in the example k-point is
> X).
> > I am calculating it for a number of k-points in
> the
> > 1/48 part of the BZ for FCC lattice. The origin of
> the
> > k-points I am using is slightly shifted (so, it is
> > not k=(000)).  I supposed that later \lambda_{nk}
> > could be  integrated using the tetrahedron method.
> 
> you do not need any tetrahedron method: you just
> average over
> the irreducible BZ. You can use gaussian broadening
> to calculate
> alpha^2F(omega). I am attaching the code I used to
> sum over q
> (no warranty that it works) and some notes I wrote.
> 
> Paolo
> --
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417,
> 050563513
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via
> della Faggiola 19
> 
> > 
>       program elph
> 
>       implicit none
>       integer npk, nsigx, nmodex, nex
>       parameter(npk=200, nsigx=50, nmodex=100,
> nex=200)
>       integer nks, ios, iuelph, ngauss, ngauss1,
> ngaussq, nsig, nmodes
>       integer ik, ng, mu, nu, i
>       real*8 q(3,npk), wk(npk), degauss(nsigx),
> w2(nmodex),
>      +     dosef(nsigx), ef(nsigx),
> lambdaq(nmodex,nsigx),
>      +     lambda(nsigx), alpha2F(nex,nsigx), logavg
>       real*8 qread(3), dosef1, ef1, degauss1,
> gammaq, lambda2,
>      +     w0gauss, degaussq, emax, deltae, e,
> omega, sum
>       character*50 filelph
>       external w0gauss
> 
> c emax and degaussq in THz
>       read(5,*) emax, degaussq,ngaussq
>       deltae=emax/(nex-1)
>       read(5,*) nks
>       if (nks.gt.npk) call error('lambda','too many
> q-points',npk)
>       sum=0.d0
>       do ik=1,nks
>          read(5,*) q(1,ik), q(2,ik), q(3,ik), wk(ik)
>          sum = sum + wk(ik)
>       end do
>       do ik=1,nks
>          wk(ik)=wk(ik)/sum
>       end do
> 
>       iuelph=4
>       do ik=1,nks
>          read(5,'(a)') filelph
>         
>
open(unit=iuelph,file=filelph,status='old',iostat=ios)
>          read (iuelph,*) qread(1),qread(2),qread(3),
> nsig, nmodes
>          if ( (qread(1)-q(1,ik))**2 +
> (qread(2)-q(2,ik))**2 
>      +       +(qread(3)-q(3,ik))**2 .gt. 1.d-6) 
>      +      call error('lambda','inconsistent q
> read',ik)
>          if (nsig.le.0.or.nsig.gt.nsigx)
>      +        call error('lambda','wrong/too many
> gauss.broad.',nsigx)
>          if (nmodes.le.0.or.nmodes.gt.nmodex)
>      +        call error('lambda','wrong # or too
> many modes',nmodex)
>          if (ik.eq.1) then
>             do ng=1,nsig
>                lambda(ng)=0.d0
>                do i=1,nex                  
>                   alpha2F(i,ng)=0.d0
>                end do
>             end do
>          end if
> c read omega^2
>          read(iuelph,*) (w2(nu),nu=1,nmodes)
> c read data
>          do ng=1,nsig
>             read (iuelph,9000) degauss1, ngauss1
>             if (ik.eq.1) then
>                degauss(ng)=degauss1
>                ngauss =ngauss1
>             else
>                if
> (degauss(ng).ne.degauss1.or.ngauss.ne.ngauss1)
>      +          call error('lambda','inconsistent
> gauss.broad. read',ik)
>             end if
>             read (iuelph,9005) dosef1, ef1
>             if (ik.eq.1) then
>                dosef(ng)=dosef1
>                ef(ng)=ef1
>             else
>                if
> (dosef(ng).ne.dosef1.or.ef(ng).ne.ef1)
>      +          call error('lambda','inconsistent
> DOS(Ef) read',ik)
>             end if
>             do mu=1,nmodes
>                read (iuelph,9010) nu,
> lambdaq(mu,ng), gammaq
>                if (nu.ne.mu) call
> error('lambda','wrong mode read',mu)
> c sum over k-points
>                lambda(ng) = lambda(ng) +
> wk(ik)*lambdaq(mu,ng)
>                do i=1,nex
>                   e=(i-1)*deltae
> c 1 Ry = 3289.828 THz
>                   omega=sqrt(w2(mu))*3289.828
>                   alpha2F(i,ng) = alpha2F(i,ng)
>      +                 +
> wk(ik)*lambdaq(mu,ng)*omega*0.5d0
>      +                 
> *w0gauss((e-omega)/degaussq,ngaussq)/degaussq
>                end do
> c
>             end do
> c
>          end do
>          close(unit=iuelph)
> 
>       end do
> 
>      
> open(unit=iuelph,file='lambda.dat',status='unknown',
>      +     form='formatted')
>       write(iuelph,9014)
>       do ng=1,nsig
> c lambda2 is used as a check
> c logavg is the logarithmic average of omega used in
> McMillan's formula (?)
>          lambda2=0.d0
>          logavg =0.d0
>          do i=2,nex
>             e=(i-1)*deltae
>             lambda2=lambda2 + alpha2F(i,ng)/e
>             logavg =logavg + alpha2F(i,ng)*log(e)/e
>          end do
>          lambda2=lambda2*2.d0*deltae
>          logavg =logavg*2.d0 *deltae
> c 1 THz = 50 K
>          logavg=exp(logavg/lambda2)*50.d0
>          write(6,9015) lambda(ng), lambda2,
> logavg,dosef(ng),degauss(ng)
>          write(iuelph,9016) 
>      +        degauss(ng), lambda(ng), lambda2,
> logavg,dosef(ng)
>       end do
>       close(unit=iuelph)
> 
>      
>
open(unit=iuelph,file='alpha2F.dat',status='unknown',
>      +     form='formatted')
>       write(iuelph,9020) (degauss(ng),ng=1,nsig)
>       do i=1,nex
>          e=(i-1)*deltae
>          write(iuelph,9025)
> e,(alpha2F(i,ng),ng=1,nsig)
>       end do
>       close(unit=iuelph)
> 
>       stop
>  9000 format(5x,'Gaussian Broadening: ',f7.3,' Ry,
> ngauss=',i4)
>  9005 format(5x,'DOS =',f10.6,' states/spin/Ry/Unit
> Cell at Ef=',
>      +       f10.6,' eV')
>  9010 format(5x,'lambda(',i2,')=',f10.6,'  
> gamma=',f10.6,' GHz')
>  9014 format('# degauss   lambda    int alpha2F 
> <log w>     N(Ef)')
>  9015 format(5x,'lambda =',f9.6,' (',f10.6,')  <log
> w>=',f9.3,'K  ',
>      +          'N(Ef)=',f9.6,' at degauss=',f5.3)
>  9016 format(f7.3,2f12.6,f10.3,2f12.6)
>  9020 format('# E(THz)',10(f10.3))
>  9025 format(f8.4,10(f10.5))
> 
>       end
> 
> 

> ATTACHMENT part 3 application/x-tex name=e-ph.tex



__________________________________________________
Do you Yahoo!?
Yahoo! Tax Center - File online, calculators, forms, and more
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From yanming_ma at hotmail.com  Fri Apr  4 00:48:00 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Fri, 04 Apr 2003 06:48:00 +0800
Subject: [Pw_forum] Electron-phonon coupling
Message-ID: <F88r2dycvAUJUNUBVh0000031a8@hotmail.com>

Dear Paolo,

I do not know what is meaning of "w2(nu)" in your code of lambda.f.
what value do I need to input for "w2"?
It is claimed as square omega. 

Best Wishes!

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Electron-phonon coupling
>Date: Wed, 2 Apr 2003 23:20:19 +0200 (CEST)
>
>Hi
>
> > According to 7-th example,  the code is able to
> > calculate \lambda_{nk} (in the example k-point is X).
> > I am calculating it for a number of k-points in the
> > 1/48 part of the BZ for FCC lattice. The origin of the
> > k-points I am using is slightly shifted (so, it is
> > not k=(000)).  I supposed that later \lambda_{nk}
> > could be  integrated using the tetrahedron method.
>
>you do not need any tetrahedron method: you just average over
>the irreducible BZ. You can use gaussian broadening to calculate
>alpha^2F(omega). I am attaching the code I used to sum over q
>(no warranty that it works) and some notes I wrote.
>
>Paolo
>--
>Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050509412
>Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
>I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
>
><< lambda.f >>
><< e-ph.tex >>


_________________________________________________________________
???? MSN Explorer:   http://explorer.msn.com/lccn  



From giannozz at nest.sns.it  Sat Apr  5 13:04:06 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 5 Apr 2003 13:04:06 +0200
Subject: [Pw_forum] installation Error
In-Reply-To: <000b01c2f704$ffe4a6a0$0501a8c0@ctpmseai>
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <000b01c2f704$ffe4a6a0$0501a8c0@ctpmseai>
Message-ID: <200304051304.06746.giannozz@nest.sns.it>

Hi

> # Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names
> # contain two underscores at the end

do they ? Apparently not. Remove.

> # Define FFTW library names with one underscore less than they have in
> # the library (one underscore is added by the compiler)

does it work without added underscores ? Apparently no. Try with one:

CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
           -D"FFTWND_F77_ONE=fftwnd_f77_one_" \
           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan_" \
           -D"FFTW_F77=fftw_f77_" \
           -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan_"

"make clean" first

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From giannozz at nest.sns.it  Sat Apr  5 19:20:00 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 5 Apr 2003 19:20:00 +0200
Subject: [Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0
In-Reply-To: <DB9A941A04F3F4409228C0382CE4BC8145EE68@iris.phys.ksu.edu>
References: <DB9A941A04F3F4409228C0382CE4BC8145EE68@iris.phys.ksu.edu>
Message-ID: <200304051920.00415.giannozz@nest.sns.it>

On Tuesday 01 April 2003 17:43, Hong, SamPyo wrote:

> I'm trying to analyze the displacement for each vibrational mode
> calculated at q=0. But I can't see how/where to access/find eigenvectors
> for calculated vibrational modes :( I already read all READMEs and INPUT_*
> but no help. Does that "dynmat.x" program have something to do with it?

the program dynmat.x reads and diagonalises the dynamical matrix. 
There is an option to write eigenvectors in a format that can be plotted
by the "molden" visualization program. See the source header of dynmat.f90

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From mpayami at seai.neda.net.ir  Sun Apr  6 11:40:43 2003
From: mpayami at seai.neda.net.ir (Mahmoud Payami)
Date: Sun, 6 Apr 2003 14:10:43 +0430
Subject: [Pw_forum] installation Error
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <200303311600.09788.giannozz@nest.sns.it>
Message-ID: <000901c2fc20$9f3f1620$1b6710ac@aeoi.org.ir>

Dear Paolo,

Thank you very much for your help. I succeeded.
When using "make gamma", the result is two files:
"phcg.x" and  "pwg.x"  and no (?!) "gamma.x".
Is there anything wrong with compilation?

Mahmoud
 


1) find how many underscores there are in library symbols,
2) define in CPPFLAGS those symbols with one underscore
less than they have (one is added by the compiler).

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



From goranka.bilalbegovic at zg.hinet.hr  Sun Apr  6 17:06:01 2003
From: goranka.bilalbegovic at zg.hinet.hr (Goranka Bilalbegovic)
Date: Sun, 6 Apr 2003 17:06:01 +0200
Subject: [Pw_forum] installation Error
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <200303311600.09788.giannozz@nest.sns.it> <000901c2fc20$9f3f1620$1b6710ac@aeoi.org.ir>
Message-ID: <000801c2fc4e$8e217080$e5361dc3@gost>

> When using "make gamma", the result is two files:
> "phcg.x" and  "pwg.x"  and no (?!) "gamma.x".
> Is there anything wrong with compilation?
>
> Mahmoud
>

Hi.
No,  "make gamma" produces phcg.x and pwg.x.
If you look at the end of the file "Makefile" in directory Gamma, you will
find the lines:
----------------------------------------------------------------------------
---------
#
# targets
#
include .dependencies

all: pwg.x phcg.x

pwg.x:  $(GAMMA) $(PWOBJS) pwscf.o
 $(LD) -o pwg.x $(FFLAGS) pwscf.o $(GAMMA) $(PWOBJS) $(MODULES) $(LFLAGS)

phcg.x: $(GAMMA) $(PWOBJS) $(CGOBJS)
 $(LD) -o phcg.x $(FFLAGS) $(CGOBJS) $(GAMMA) $(PWOBJS) $(MODULES) $(LFLAGS)
----------------------------------------------------------------------------
-------------------------
This controls part of the compilation and gives names to Gamma related
executables.
It was possible to choose other names.
You should compare this point with similar rules in Makefiles for other
components of PWscf. For example,
the results of "make upf" are: cpmd2upf, oldcp2upf,  vdb2upf  uspp2upf,
fhi2upf, ncpp2upf,  rrkj2upf.
This part of compilation is controlled by upftools/Makefile.

Best regards,
Goranka



From goranka.bilalbegovic at zg.hinet.hr  Sun Apr  6 18:10:35 2003
From: goranka.bilalbegovic at zg.hinet.hr (Goranka Bilalbegovic)
Date: Sun, 6 Apr 2003 18:10:35 +0200
Subject: [Pw_forum] first two lines in PWscf 1.2.0  input files
Message-ID: <005e01c2fc57$45450260$e5361dc3@gost>

Hi.

I remember that someone said that the first two lines in input files for pw1.2.0 (for example, Si and Silicon, in example1/si.scf.in) are the relic from previous versions. Why are they still present, i.e., what will go wrong and where if they are removed ? I have tried this on SGI2000 and did not find any change in the output file for example1, si.sf.in. 

I am not asking this question from pure curiosity. I am trying to find why pw1.2.0, when compiled with NAG f95 on linux, has a runtime error. When I here removed the first two lines in the input file, the error message changes and a new message is that in readin.f90 it does not want to connect iunps=4 in 
open (unit = iunps, file = file_pseudo, status = 'old', form = &
          'formatted', iostat = ios)

The error message when the first two lines are present is that it stopped in namelist &control. Of course, it is possible that this is the same error.  But still the error massage changes, and perhaps it is useful to learn what these two first lines do. 


Best regards,
Goranka
-------------- next part --------------
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From giannozz at nest.sns.it  Sun Apr  6 20:12:20 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 6 Apr 2003 20:12:20 +0200 (CEST)
Subject: [Pw_forum] first two lines in PWscf 1.2.0  input files
In-Reply-To: <005e01c2fc57$45450260$e5361dc3@gost>
Message-ID: <Pine.LNX.4.44.0304061958020.4873-100000@bernina>

Hi

> I remember that someone said that the first two lines in input files 
> for pw1.2.0 (for example, Si and Silicon, in example1/si.scf.in) are
> the relic from previous versions. Why are they still present

because nobody took the time to remove them from all examples. 
Anything before the first namelist is just ignored by all compilers 
I know...

> I am not asking this question from pure curiosity. I am trying to find 
> why pw1.2.0, when compiled with NAG f95 on linux, has a runtime error. 
> When I here removed the first two lines in the input file, the error 
> message changes

...except, apparently, NAG f95. Good to know.

> and a new message is that in readin.f90 it does not want 
> to connect iunps=4 in  
> open (unit = iunps, file = file_pseudo, status = 'old', form = &
>           'formatted', iostat = ios)

this is another story. Print "file_pseudo" and verify if it exists
and if it is readable. Maybe you have to specify "readonly", maybe 
unit 4 is reserver for something special (just change it to 27 or
whatever you like). Maybe ios has to be initialized to 0.
Just guessing.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From mpayami at aeoi.org.ir  Mon Apr  7 04:47:34 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 7 Apr 2003 07:17:34 +0430
Subject: [Pw_forum] installation Error
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <200303311600.09788.giannozz@nest.sns.it> <000901c2fc20$9f3f1620$1b6710ac@aeoi.org.ir> <000801c2fc4e$8e217080$e5361dc3@gost>
Message-ID: <000b01c2fcb0$0b9fc960$1b6710ac@aeoi.org.ir>

Hi Dear Goranka!

Thank you very much for your comments. I got the point.

Best regards,

Mahmoud


>
> > When using "make gamma", the result is two files:
> > "phcg.x" and  "pwg.x"  and no (?!) "gamma.x".
> > Is there anything wrong with compilation?
> >
> > Mahmoud
> >
>
> Hi.
> No,  "make gamma" produces phcg.x and pwg.x.
> If you look at the end of the file "Makefile" in directory Gamma, you will
> find the lines:
> --------------------------------------------------------------------------
--
> ---------
> #
> # targets
> #
> include .dependencies
>
> all: pwg.x phcg.x
>
> pwg.x:  $(GAMMA) $(PWOBJS) pwscf.o
>  $(LD) -o pwg.x $(FFLAGS) pwscf.o $(GAMMA) $(PWOBJS) $(MODULES) $(LFLAGS)
>
> phcg.x: $(GAMMA) $(PWOBJS) $(CGOBJS)
>  $(LD) -o phcg.x $(FFLAGS) $(CGOBJS) $(GAMMA) $(PWOBJS) $(MODULES)
$(LFLAGS)
> --------------------------------------------------------------------------
--
> -------------------------
> This controls part of the compilation and gives names to Gamma related
> executables.
> It was possible to choose other names.
> You should compare this point with similar rules in Makefiles for other
> components of PWscf. For example,
> the results of "make upf" are: cpmd2upf, oldcp2upf,  vdb2upf  uspp2upf,
> fhi2upf, ncpp2upf,  rrkj2upf.
> This part of compilation is controlled by upftools/Makefile.
>
> Best regards,
> Goranka
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>




From mpayami at aeoi.org.ir  Mon Apr  7 04:50:48 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 7 Apr 2003 07:20:48 +0430
Subject: [Pw_forum] installation Error
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <000b01c2f704$ffe4a6a0$0501a8c0@ctpmseai> <200304051304.06746.giannozz@nest.sns.it>
Message-ID: <001301c2fcb0$7f1f8150$1b6710ac@aeoi.org.ir>

Hi Dear Paolo!

Thank you very much for your helps.
I managed the problem by editing the "machine.h" file and defined for
ONE_UNDERSCORE.

Best regards,

Mahmoud

> Hi
>
> > # Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names
> > # contain two underscores at the end
>
> do they ? Apparently not. Remove.
>
> > # Define FFTW library names with one underscore less than they have in
> > # the library (one underscore is added by the compiler)
>
> does it work without added underscores ? Apparently no. Try with one:
>
> CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
>            -D"FFTWND_F77_ONE=fftwnd_f77_one_" \
>            -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan_" \
>            -D"FFTW_F77=fftw_f77_" \
>            -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan_"
>
> "make clean" first
>
> Paolo
>
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>




From mpayami at aeoi.org.ir  Mon Apr  7 08:24:08 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 7 Apr 2003 10:54:08 +0430
Subject: [Pw_forum] Error in running example1
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <000b01c2f704$ffe4a6a0$0501a8c0@ctpmseai> <200304051304.06746.giannozz@nest.sns.it> <001301c2fcb0$7f1f8150$1b6710ac@aeoi.org.ir>
Message-ID: <000e01c2fcce$4c945fd0$1b6710ac@aeoi.org.ir>

Dear PWscf users,

I am trying to run the "example1". The needed pseudo-potentials are
different from those available in "pwscf.org".
I changed the existing names to those needed by the code. The following
error is resulted:
-------------------------------
[mahmoud at condmat example1]$ run_example

 running run_example:
 This example shows how to use pw.x to calculate the total energy
 and the band structure of four simple systems: Si, Al, Cu, Ni

 PW_ROOT    is  defined as /home/mahmoud/PWSCF/PW_root
 PSEUDO_DIR is  defined as /home/mahmoud/PWSCF/PW_root/pseudo/
 TMP_DIR    is  defined as /home/mahmoud/tmp/

 checking that needed directories and files exist;  done
 cleaning /home/mahmoud/tmp/ ;  done
 running the scf calculation for Si; /home/mahmoud/PWSCF/PW_root/bin/pw.x:
error
 while loading shared libraries: libguide.so: cannot open shared object
file: No
 such file or directory
 done
 running the band-structure calculation for Si;
/home/mahmoud/PWSCF/PW_root/bin/
pw.x: error while loading shared libraries: libguide.so: cannot open shared
obje
ct file: No such file or directory
 done
 cleaning /home/mahmoud/tmp/ ;  done
-----------------------------------
The file libguide.so exists in /opt/intel/mkl/lib/32.

Any comments is highly appreciated.

Best regards,
                    Mahmoud




From giannozz at nest.sns.it  Mon Apr  7 09:27:58 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 7 Apr 2003 09:27:58 +0200
Subject: [Pw_forum] Error in running example1
In-Reply-To: <000e01c2fcce$4c945fd0$1b6710ac@aeoi.org.ir>
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <001301c2fcb0$7f1f8150$1b6710ac@aeoi.org.ir> <000e01c2fcce$4c945fd0$1b6710ac@aeoi.org.ir>
Message-ID: <200304070927.59031.giannozz@nest.sns.it>

> error  while loading shared libraries:
> libguide.so: cannot open shared object file: No such file or directory

the compiler is not properly installed : you need either a line 
/opt/intel/mkl/lib/32 in /etc/ld.so.conf, or to define
LD_LIBRARY_PATH=/opt/intel/mkl/lib/32 (or whatever applies
to your system)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From mpayami at aeoi.org.ir  Mon Apr  7 13:36:06 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 7 Apr 2003 16:06:06 +0430
Subject: [Pw_forum] Error in running example1
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <001301c2fcb0$7f1f8150$1b6710ac@aeoi.org.ir> <000e01c2fcce$4c945fd0$1b6710ac@aeoi.org.ir> <200304070927.59031.giannozz@nest.sns.it>
Message-ID: <000b01c2fcf9$e2bb7ef0$1b6710ac@aeoi.org.ir>

Hi Dear Paolo!

Thank you very much. I used the environment variable
LD_LIBRARY_PATH and running the "example1" is OK!

Best regards,
                   Mahmoud


> 
> > error  while loading shared libraries:
> > libguide.so: cannot open shared object file: No such file or directory
> 
> the compiler is not properly installed : you need either a line 
> /opt/intel/mkl/lib/32 in /etc/ld.so.conf, or to define
> LD_LIBRARY_PATH=/opt/intel/mkl/lib/32 (or whatever applies
> to your system)
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




From breezejd at sbu.ac.uk  Mon Apr  7 16:35:18 2003
From: breezejd at sbu.ac.uk (Jonathan Breeze)
Date: Mon, 7 Apr 2003 15:35:18 +0100
Subject: [Pw_forum] drho and D3 calculations
Message-ID: <004201c2fd12$e91a2a80$95039488@breezy>

I am having problems with D3 and the drho calculation using 'phonon'.  Does
anyone have an example I can compare to my own to see where I am going
wrong?



From mpayami at aeoi.org.ir  Mon Apr  7 16:28:16 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 7 Apr 2003 18:58:16 +0430
Subject: [Pw_forum] How to use BLAS in MKL5.2?
References: <20030329200340.52755.qmail@web80407.mail.yahoo.com> <001301c2fcb0$7f1f8150$1b6710ac@aeoi.org.ir> <000e01c2fcce$4c945fd0$1b6710ac@aeoi.org.ir> <200304070927.59031.giannozz@nest.sns.it> <000b01c2fcf9$e2bb7ef0$1b6710ac@aeoi.org.ir>
Message-ID: <000501c2fd11$eeaaaf70$1b6710ac@aeoi.org.ir>

Dear PWSCF users,

I want to compile the pseudo-potential generator  which needs the BLAS
library.
1)- In MKL5.2,  (/opt/intel/mkl/tests/blas) I do  not know  how to generate
some "blas.a" file to be linked.

2)- I have downloaded from blas-homepage the source file "blas.tgz" which
contains only fortran files. How can I generate the library from these
source files?

Any comments are highly appreciated.

Best regards,

Mahmoud





From eyvaz_isaev at yahoo.com  Mon Apr  7 17:02:24 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 7 Apr 2003 08:02:24 -0700 (PDT)
Subject: [Pw_forum] How to use BLAS in MKL5.2?
In-Reply-To: <000501c2fd11$eeaaaf70$1b6710ac@aeoi.org.ir>
Message-ID: <20030407150224.42670.qmail@web80411.mail.yahoo.com>

Dear Mahmoud,

Presumably, the MKL has its own BLAS library (so, just
add -lblas flag into your LFLAGS (linking flags).

If you like to have your own BLAS library, it is very
easy to do it. If you are using the IFC compiler, just
type "ifc -c -w -O3 *.f" in the directory where there
are BLAS sources. Then recompile xerbla.f using "ifc
-c -w xerbla.f". As the last step  type "ar rv
libblas.a *.o" and it is ready to use.

Regards,
Eyvaz.

--- Mahmoud Payami <mpayami at aeoi.org.ir> wrote:
> Dear PWSCF users,
> 
> I want to compile the pseudo-potential generator 
> which needs the BLAS
> library.
> 1)- In MKL5.2,  (/opt/intel/mkl/tests/blas) I do 
> not know  how to generate
> some "blas.a" file to be linked.
> 
> 2)- I have downloaded from blas-homepage the source
> file "blas.tgz" which
> contains only fortran files. How can I generate the
> library from these
> source files?
> 
> Any comments are highly appreciated.
> 
> Best regards,
> 
> Mahmoud
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
Do you Yahoo!?
Yahoo! Tax Center - File online, calculators, forms, and more
http://tax.yahoo.com


From eyvaz_isaev at yahoo.com  Mon Apr  7 17:05:58 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 7 Apr 2003 08:05:58 -0700 (PDT)
Subject: [Pw_forum] How to use BLAS in MKL5.2?
In-Reply-To: <000501c2fd11$eeaaaf70$1b6710ac@aeoi.org.ir>
Message-ID: <20030407150558.600.qmail@web80406.mail.yahoo.com>

Sorry, in addition, if you like to use your own BLAS
rather than the MKL, -lblas flag should preceed -lmkl.

Regards,
Eyvaz.
 
--- Mahmoud Payami <mpayami at aeoi.org.ir> wrote:
> Dear PWSCF users,
> 
> I want to compile the pseudo-potential generator 
> which needs the BLAS
> library.
> 1)- In MKL5.2,  (/opt/intel/mkl/tests/blas) I do 
> not know  how to generate
> some "blas.a" file to be linked.
> 
> 2)- I have downloaded from blas-homepage the source
> file "blas.tgz" which
> contains only fortran files. How can I generate the
> library from these
> source files?
> 
> Any comments are highly appreciated.
> 
> Best regards,
> 
> Mahmoud
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________________________
Do you Yahoo!?
Yahoo! Tax Center - File online, calculators, forms, and more
http://tax.yahoo.com


From pushpa at jncasr.ac.in  Mon Apr  7 19:18:27 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Mon, 7 Apr 2003 22:48:27 +0530 (IST)
Subject: [Pw_forum] Calculating the kinetic energy
Message-ID: <Pine.LNX.4.44.0304072244340.7679-100000@jncasr.ac.in>

Dear users,
The pwscf program calculates the different contributions to the total 
energy of the system. It calculates the one electron contribution also 
which contains kinetic enrgy and external potential. I want to get  the 
kinetic energy separately, i.e. the contribution to the total energy from 
kinetic energy of electrons. How can  I do that?

Thanx,
Pushpa

-- 



From g930102 at ccit.edu.tw  Tue Apr  8 04:30:10 2003
From: g930102 at ccit.edu.tw (Lu Fu-Fa)
Date: Tue, 8 Apr 2003 10:30:10 +0800
Subject: [Pw_forum] installation Error
Message-ID: <00d801c2fd76$d3570920$1670848c@InAlN>

Dear Mahmoud,

I found you are still troubled in installation steps ( Intel Compiler). 

So I upload my setup for you.

Here is my system's configuration:

CPU = Intel P4
Os  = Linux RedHat 8.0
Compilier = Intel Compiler 7.0
Intel Mathematical Kernel Library Ver.5.2
FFTW = Precompiled by DFTGWA group for Intel P4 exclusive and Intel Compiler 

Here is my file( make.sys):

OSHOME=/home/lucre/pwscf
#
# System-dependent Make definitions for Linux, Intel compiler (v.5-6)
# Edit according to your needs
#
# add -DMKL if using the Intel Mathematical Kernel Library
# Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names contain 
# two underscores at the end
# Define FFTW library names with one underscore less than they have in
# the library (one underscore is added by the compiler)
#
CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
           -D"FFTWND_F77_ONE=fftwnd_f77_one" \
           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \
           -D"FFTW_F77=fftw_f77" \
           -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan"
#
# Fortran compiler:
#
F90 = ifc
#
# fortran options:
# -Vaxlib         enables the use of portability libraries (getarg
#                 and maybe other library calls)
# -W0             disable warnings
# -O3             more aggressive optimization
# -tpp5           Pentium    optimization
# -tpp6           Pentium Pro, 2, 3  optimization
# -tpp7           Pentium 4  optimization
#
FFLAGS =-Vaxlib -O2 -tpp7 -w

F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
#
# This is needed to tell the compiler where modules are
# use this for version < 7
# MODULEFLAG= -cl,./intel.pcl
# use this for version = 7
MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
#
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on Pentium-4
# (remember -DMKL in CPPFLAGS !)
# For MKL v. 5.2, add "-lguide"
# Use libmkl_p3 for Pentium-3, libmkl_p4.a for Pentium-4 machines 
# (MKL will likely not work for other CPUs like Athlon)
#
LIBS= /home/lucre/ecal/fftw/libfftw.a /opt/intel/mkl/lib/32/libmkl_lapack.a \
      /opt/intel/mkl/lib/32/libmkl_p4.a -lguide -lpthread
#
# The following is for Atlas optimized blas/lapack libraries
# You may not actually need -lcblas . See the manual for details
# on how to fix I/O incompatibility problems with ifc
#
# LIBS = -lfftw -L$(HOME)/Linux_ATHLON256/ -llapack -lf77blas -lcblas -latlas
#
LD=$(F90)
LFLAGS = -Vaxlib $(LIBS)

#
# ar:
#
AR = ar
ARFLAGS = ruv




Have funs for PWscf,

=======================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102 at ccit.edu.tw
Semiconductors Lab., Dept. of Applied Physics
Chung Cheng Institute of Technology (CCIT), Taiwan
=======================================================
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From mpayami at aeoi.org.ir  Tue Apr  8 09:51:22 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Tue, 8 Apr 2003 12:21:22 +0430
Subject: [Pw_forum] installation Error
References: <00d801c2fd76$d3570920$1670848c@InAlN>
Message-ID: <003d01c2fda3$a8ae5890$1b6710ac@aeoi.org.ir>

Dear Lu,

Thank you very much for sending the file. Mine is almost the same but adapted for ifc6. The compiling job of the code has been done before.
One question:
Do you mean that ifc7+MKL does not need any changes in
"make.sys" and "/include/machine.h" except for adding "-lguide" and your own "fftw.a"-path?

Best regards,
                  Mahmoud



  Dear Mahmoud,

  I found you are still troubled in installation steps ( Intel Compiler). 

  So I upload my setup for you.

  Here is my system's configuration:

  CPU = Intel P4
  Os  = Linux RedHat 8.0
  Compilier = Intel Compiler 7.0
  Intel Mathematical Kernel Library Ver.5.2
  FFTW = Precompiled by DFTGWA group for Intel P4 exclusive and Intel Compiler 

  Here is my file( make.sys):

  OSHOME=/home/lucre/pwscf
  #
  # System-dependent Make definitions for Linux, Intel compiler (v.5-6)
  # Edit according to your needs
  #
  # add -DMKL if using the Intel Mathematical Kernel Library
  # Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names contain 
  # two underscores at the end
  # Define FFTW library names with one underscore less than they have in
  # the library (one underscore is added by the compiler)
  #
  CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
             -D"FFTWND_F77_ONE=fftwnd_f77_one" \
             -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \
             -D"FFTW_F77=fftw_f77" \
             -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan"
  #
  # Fortran compiler:
  #
  F90 = ifc
  #
  # fortran options:
  # -Vaxlib         enables the use of portability libraries (getarg
  #                 and maybe other library calls)
  # -W0             disable warnings
  # -O3             more aggressive optimization
  # -tpp5           Pentium    optimization
  # -tpp6           Pentium Pro, 2, 3  optimization
  # -tpp7           Pentium 4  optimization
  #
  FFLAGS =-Vaxlib -O2 -tpp7 -w

  F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
  #
  # This is needed to tell the compiler where modules are
  # use this for version < 7
  # MODULEFLAG= -cl,./intel.pcl
  # use this for version = 7
  MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH
  #
  # Loader:
  #
  # The following is for Intel MKL libraries v. 5.1 on Pentium-4
  # (remember -DMKL in CPPFLAGS !)
  # For MKL v. 5.2, add "-lguide"
  # Use libmkl_p3 for Pentium-3, libmkl_p4.a for Pentium-4 machines 
  # (MKL will likely not work for other CPUs like Athlon)
  #
  LIBS= /home/lucre/ecal/fftw/libfftw.a /opt/intel/mkl/lib/32/libmkl_lapack.a \
        /opt/intel/mkl/lib/32/libmkl_p4.a -lguide -lpthread
  #
  # The following is for Atlas optimized blas/lapack libraries
  # You may not actually need -lcblas . See the manual for details
  # on how to fix I/O incompatibility problems with ifc
  #
  # LIBS = -lfftw -L$(HOME)/Linux_ATHLON256/ -llapack -lf77blas -lcblas -latlas
  #
  LD=$(F90)
  LFLAGS = -Vaxlib $(LIBS)

  #
  # ar:
  #
  AR = ar
  ARFLAGS = ruv




  Have funs for PWscf,

  =======================================================
  Lu Fu-Fa, Doctoral Student, E-mail: g930102 at ccit.edu.tw
  Semiconductors Lab., Dept. of Applied Physics
  Chung Cheng Institute of Technology (CCIT), Taiwan
  ======================================================= 
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From pushpa at jncasr.ac.in  Wed Apr  9 06:50:28 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Wed, 9 Apr 2003 10:20:28 +0530 (IST)
Subject: [Pw_forum] (no subject)
Message-ID: <Pine.LNX.4.44.0304091011290.2806-100000@jncasr.ac.in>

Dear user,
There is variable in the code called 'npwx'. I thought it is the number of 
plane waves i.e. the no of G vectors. However, there is a difference of 
factor of 8 between them, i.e. no of G vectors ~ 8*npwx. What does this 
variable physically mean? 

How can I get the coefficients C(k+G) from the code and how will I get the 
correspondence between C(k+G) and G vectors i.e. which C(k+G) corresponds 
to which G vector?

Thanx,
Pushpa

-- 



From hgm03 at mail.tku.edu.tw  Wed Apr  9 10:00:31 2003
From: hgm03 at mail.tku.edu.tw (hgm03)
Date: Wed, 9 Apr 2003 16:00:31 +0800
Subject: [Pw_forum] about install error
References: <00d801c2fd76$d3570920$1670848c@InAlN> <003d01c2fda3$a8ae5890$1b6710ac@aeoi.org.ir>
Message-ID: <000b01c2fe6e$17c4db30$8e700da3@bb>

Dear Mahmound,

My system is PC-redhat-linux 7.2, compiler is pgif90 , when compile PW/restart.f90 , it encounter error as below, how to modify?
.....................................................................

/lib/cpp -P -traditional -I/home/hgm/pwscf/include -DPC -DPGI -DFFTW -D"FFTWND_F
77_ONE=fftwnd_f77_one" -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" restart
.f90 restart.F90
pgf90 -fast -r8 -I/home/hgm/pwscf/Modules -I/home/hgm/pwscf/PW -I/home/hgm/pwscf
/PH -c restart.F90 -o restart.o
PGF90-S-0000-Internal compiler error. mkrtemp_sc: bad ili       0 (restart.F90:
316)
PGF90-S-0000-Internal compiler error. exp_call: ili ret type not cased     575 (
restart.F90: 316)
  0 inform,   0 warnings,   2 severes, 0 fatal for writefile_new
make: [restart.o] Error 2 (ignored)
------------------------------------------------------------------------

Your faithfully,
hgm
 
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From giannozz at nest.sns.it  Wed Apr  9 09:58:47 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 9 Apr 2003 09:58:47 +0200
Subject: [Pw_forum] about install error
In-Reply-To: <000b01c2fe6e$17c4db30$8e700da3@bb>
References: <00d801c2fd76$d3570920$1670848c@InAlN> <003d01c2fda3$a8ae5890$1b6710ac@aeoi.org.ir> <000b01c2fe6e$17c4db30$8e700da3@bb>
Message-ID: <200304090958.47911.giannozz@nest.sns.it>

Hi

> PGF90-S-0000-Internal compiler error. mkrtemp_sc: bad ili       0

download patches (if available) for your compiler version from
http://www.pgroup.com/faq/install.htm#release_info

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From mpayami at aeoi.org.ir  Wed Apr  9 05:22:45 2003
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Wed, 9 Apr 2003 07:52:45 +0430
Subject: [Pw_forum] about install error
References: <00d801c2fd76$d3570920$1670848c@InAlN> <003d01c2fda3$a8ae5890$1b6710ac@aeoi.org.ir> <000b01c2fe6e$17c4db30$8e700da3@bb> <200304090958.47911.giannozz@nest.sns.it>
Message-ID: <004c01c2fe47$6e62d860$0e01a8c0@ctpmseai>

Dear  TKPWSCF users,

The required packages:
Tcl+Tk>=8.3
Itcl+Itk>=3.1
Iwidgets>=3.0

have  already been installed but when I try to run "tkpwsc", the following
happens:
-------------------------
[mahmoud at localhost TkPwscf-0.3.2]$ tkpwscf
Error in startup script: can't find package tclu
    while executing
"package require tclu"
    (file "/home/mahmoud/PWSCF/TkPwscf-0.3.2/lib/Guib-0.0.6/guib.tcl" line
72)
    invoked from within
"source /home/mahmoud/PWSCF/TkPwscf-0.3.2/lib/Guib-0.0.6/guib.tcl"
    ("package ifneeded" script)
    invoked from within
"package require Guib 0.0.6"
    (file "/home/mahmoud/PWSCF/TkPwscf-0.3.2/tkpwscf" line 45)
[mahmoud at localhost TkPwscf-0.3.2]$
-------------------------------
Should I find somewhere the file "tclu" in addition to the required
packages?
Comments are highly appreciated.

Best regards,
                     Mahmoud





From eyvaz_isaev at yahoo.com  Thu Apr 10 18:24:15 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 10 Apr 2003 09:24:15 -0700 (PDT)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <Pine.LNX.4.44.0304022313090.5040-201000@bernina.cmp.sns.it>
Message-ID: <20030410162415.26918.qmail@web80407.mail.yahoo.com>

Hi Paolo,

Now I am ready to start EPC calculation using the code
you sent some days ago.
Everthing seems to be clear, excludind the "nsig"
parameter. I guess it means number of gaussian
broadening, i.e. it should be the same as "ngauss".
Could you please tell me is it true?

Regards,
Eyvaz.


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From giannozz at nest.sns.it  Thu Apr 10 19:17:28 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 10 Apr 2003 19:17:28 +0200
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <20030410162415.26918.qmail@web80407.mail.yahoo.com>
References: <20030410162415.26918.qmail@web80407.mail.yahoo.com>
Message-ID: <200304101917.28496.giannozz@nest.sns.it>

Hi

> Everthing seems to be clear, excludind the "nsig"
> parameter. I guess it means number of gaussian
> broadening, i.e. it should be the same as "ngauss".

no, it's not the same: ngauss = kind of gaussian broadening;
nsig = number of different gaussian broadenings used to 
calculate the double sum at EFermi appearing in the expression
of the el-ph coupling . Several different values of the gaussian
broadening are used to test convergence, as earlier explained 
on this mailing list

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From eyvaz_isaev at yahoo.com  Thu Apr 10 21:19:07 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 10 Apr 2003 12:19:07 -0700 (PDT)
Subject: [Pw_forum] Electron-phonon coupling
In-Reply-To: <200304101917.28496.giannozz@nest.sns.it>
Message-ID: <20030410191907.82972.qmail@web80406.mail.yahoo.com>

Hi Paolo,

OK, I see. Thank you. 

Eyvaz.
--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> Hi
> 
> > Everthing seems to be clear, excludind the "nsig"
> > parameter. I guess it means number of gaussian
> > broadening, i.e. it should be the same as
> "ngauss".
> 
> no, it's not the same: ngauss = kind of gaussian
> broadening;
> nsig = number of different gaussian broadenings used
> to 
> calculate the double sum at EFermi appearing in the
> expression
> of the el-ph coupling . Several different values of
> the gaussian
> broadening are used to test convergence, as earlier
> explained 
> on this mailing list
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail: 
> giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417,
> 050563513     
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via
> della Faggiola 19
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From lemiesz at mitr.p.lodz.pl  Mon Apr 14 00:54:49 2003
From: lemiesz at mitr.p.lodz.pl (Michal Lemieszewski)
Date: Mon, 14 Apr 2003 00:54:49 +0200
Subject: [Pw_forum] Installation Error
Message-ID: <000101c30210$6ca28b70$663e4cd5@ml>

Dear PWscf users,

I am beginner with Linux and PWscf and I have problems with installation.
I am using  AMD processor and Red Hat 8 with IFC + Atlas libraries
(modified) + FFTW3.

I encountered the following messages when I tried to configure and compile
"make pw":

[root at localhost PW-root]# ./configure pc_ifc

creating catalog file for Intel compiler

./configure: line 30: /PW-root/flib/intel.pcl: No such file or directory

./configure: line 31: /PW-root/flib/intel.pcl: No such file or directory

cc  -o moduledep.x  moduledep.c

cc  -o sizeof.x  sizeof.c

SIZEOF ( void * ) . . . . = 4

SIZEOF ( double ) . . . . = 8

SIZEOF ( float ). . . . . = 4

SIZEOF ( int ). . . . . . = 4

SIZEOF ( char ) . . . . . = 1

./shdep: line 47: cd: ../FPMD: No such file or directory

./shdep: line 54: cd: ../flib: No such file or directory

ls: ../FPMD/*.f90: No such file or directory

./shdep: line 61: cd: ../CPV: No such file or directory

[root at localhost PW-root]#



142 Lines Compiled

ifc -o pw.x pwcom.o para.o aainit.o addusdens.o addusforce.o addusstress.o
add_vuspsi.o allocate.o allocate_fft.o allocate_locpot.o allocate_nlpot.o
allocate_wfc.o allowed.o atomic_rho.o atomic_wfc.o

bachel.o becmod.o bfgs.o broadcast.o c_bands.o ccalbec.o ccgdiagg.o cdiagh.o
cdiaghg.o cdiisg.o cegterg.o cft_3.o cft3.o cft3s.o cft.o cft_fftw.o
cfts_3.o cft_sgi.o cft_sp.o cft_sun.o cft_t3e.o cgather_sym.o c_gemm.o
cgramg1.o checkallsym.o check.o checksym.o cinitcgg.o clocks.o constrain.o
conv_to_num.o coset.o cryst_to_car.o cubicsym.o data_structure.o
date_and_tim.o davcio.o delta_e.o deriv_drhoc.o diropn.o divide_et_impera.o
divide.o d_matrix.o dndepsilon.o dndtau.o dprojdepsilon.o dprojdtau.o
dqvan2.o drhoc.o dsum.o dvloc_of_g.o dylmr2.o dynamics.o efermig.o efermit.o
electrons.o eqvect.o erf.o error.o error_handler.o estimate.o ewald.o
fft_scatter.o fftw.o force_cc.o force_corr.o force_ew.o force_hub.o
force_lc.o forces.o force_us.o funct.o functionals.o gather.o gen_at_dj.o
gen_at_dy.o gen_us_dj.o gen_us_dy.o ggen.o gk_sort.o good_fft_dimension.o
g_psi.o g_psi_mod.o gradcorr.o gweights.o h_1psi.o hexsym.o hinit0.o
hinit1.o h_psi.o hpsort.o init_ns.o init_pool.o init_run.o init_us_1.o
init_us_2.o init_vloc.o input.o interpolate.o invmat.o io.o ions.o io_pot.o
irrek.o iweights.o kpoint_grid.o latgen.o lchk_tauxk.o linmin.o
lsda_functionals.o maximum.o mix_pot.o mix_rho.o mode_group.o move_ions.o
multable.o newd.o new_ns.o n_plane_waves.o openfil.o orthoatwfc.o ortho.o
pencils.o poolbcast.o poolextreme.o poolrecover.o poolreduce.o poolscatter.o
potinit.o print_clock_pw.o psymrho.o punch.o pwscf.o qvan2.o random.o
read_conf_from_file.o read_file.o readin.o read_ncpp.o readnewvan.o
read_pseudo.o readvan.o recips.o reduce.o remove_atomic_rho.o restart.o
restart_from_file.o restart_in_electrons.o restart_in_ions.o rgen.o
rho2zeta.o rotate_wfc.o ruotaijk.o s_1psi.o saveall.o save_in_cbands.o
save_in_electrons.o save_in_ions.o s_axis_to_ca.o scala_cdiag.o
scala_cdiaghg.o

scala_utils.o scale_h.o scatter.o scnds.o scopy_t3e.o seqopn.o set_fft_dim.o
set_kplusq.o set_kup_and_kdw.o setlocal.o set_pencils.o setqf.o set_rhoc.o
setup.o setupkpt.o setv.o set_vrs.o sgama.o sgam_at.o sgam_ph.o s_gemm.o
show_memory.o simpson.o smallg_q.o sph_bes.o s_psi.o startup.o stop_pw.o
stres_cc.o stres_ewa.o stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o
stres_loc.o stress.o stres_us.o struct_fact.o sum_band.o sumkg.o sumkt.o
summary.o swap.o symrho.o symtns.o symvect.o tabd.o trntns.o trnvecc.o
trnvect.o tweights.o update_pot.o updathes.o upf_to_internal.o usnldiag.o
vcsmd.o

vcsubs.o vhpsi.o vloc_of_g.o v_of_rho.o volume.o vpack.o w0gauss.o w1gauss.o
wfcinit.o wgauss.o which_dft.o write_config_to_file.o write_ns.o ylmr2.o
../Modules/*.o -Vaxlib /usr/local/lib/libfftw3.a /lib/atlas_lib/liblapack.a
/lib/atlas_lib/libf77blas.a /lib/atlas_lib/libcblas.a
/lib/atlas_lib/libatlas.a

cdiagh.o: In function `cdiagh_':

cdiagh.o(.text+0x12b): undefined reference to `zheev_'

cdiaghg.o: In function `cdiaghg_':

cdiaghg.o(.text+0x221): undefined reference to `zhegv_'

cft_3.o: In function `cft_3_':

cft_3.o(.text+0xea): undefined reference to `fftw3d_f77_create_plan_'

cft_3.o(.text+0x118): undefined reference to `fftwnd_f77_one_'

cft_fftw.o: In function `cft_1_':

cft_fftw.o(.text+0x5d): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x80): undefined reference to `fftw_f77_'

cft_fftw.o: In function `cft_1s_':

cft_fftw.o(.text+0x15b): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x17a): undefined reference to `fftw_f77_'

cft_fftw.o: In function `cft_2_':

cft_fftw.o(.text+0x2e5): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x31a): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x34f): undefined reference to `fftw_f77_create_plan_'



I don't now what it means.



I enclose my make.sys file:



OSHOME=/PW-root

#

# System-dependent Make definitions for Linux, Intel compiler (v.5-6)

# Edit according to your needs

#

# add -DMKL if using the Intel Mathematical Kernel Library

# Add -DADD_BLAS_ONE_UNDERSCORE if your blas/lapack library names contain

# two underscores at the end

# Define FFTW library names with one underscore less than they have in

# the library (one underscore is added by the compiler)

#

CPPFLAGS = -I$(OSHOME)/include/ -DPC -DFFTW  \

           -D"FFTWND_F77_ONE=fftwnd_f77_one" \

           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan" \

           -D"FFTW_F77=fftw_f77" \

           -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan"

#

# Fortran compiler:

#

F90 = ifc

#

# fortran options:

# -Vaxlib         enables the use of portability libraries (getarg

#                 and maybe other library calls)

# -W0             disable warnings

# -O3             more aggressive optimization

# -tpp5           Pentium    optimization

# -tpp6           Pentium Pro, 2, 3  optimization

# -tpp7           Pentium 4  optimization

#

FFLAGS =-Vaxlib -O2 -tpp5 -W0



F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)

#

# This is needed to tell the compiler where modules are

# use this for version < 7

# MODULEFLAG= -cl,./intel.pcl

# use this for version = 7

MODULEFLAG= -nomodule -I $(OSHOME)/Modules -I$(OSHOME)/PW -I$(OSHOME)/PH

#

# Loader:

#

# The following is for Intel MKL libraries v. 5.1 on Pentium-4

# (remember -DMKL in CPPFLAGS !)

# For MKL v. 5.2, add "-lguide"

# Use libmkl_p3 for Pentium-3, libmkl_p4.a for Pentium-4 machines

# (MKL will likely not work for other CPUs like Athlon)

#

#LIBS= -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a \

#       /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread

#

# The following is for Atlas optimized blas/lapack libraries

# You may not actually need -lcblas . See the manual for details

# on how to fix I/O incompatibility problems with ifc

#

 LIBS = /usr/local/lib/libfftw3.a /lib/atlas_lib/liblapack.a
/lib/atlas_lib/libf77blas.a /lib/atlas_lib/libcblas.a
/lib/atlas_lib/libatlas.a



#

LD=$(F90)

LFLAGS = -Vaxlib $(LIBS)



#

# ar:

#

AR = ar

ARFLAGS = ruv





Best regards,


                        Michal








From giannozz at nest.sns.it  Mon Apr 14 16:15:25 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 14 Apr 2003 16:15:25 +0200
Subject: [Pw_forum] Installation Error
In-Reply-To: <000101c30210$6ca28b70$663e4cd5@ml>
References: <000101c30210$6ca28b70$663e4cd5@ml>
Message-ID: <200304141615.25672.giannozz@nest.sns.it>

Hi

> I am beginner with Linux and PWscf and I have problems with installation.
> I am using  AMD processor and Red Hat 8 with IFC + Atlas libraries
> (modified)

if you modify libraries, you aren't any longer a beginner :-)

> + FFTW3.

you mean the soon-to-be-released FFTW version 3 ? It's
not (yet) supported, it will not work. The FFTW driver assumes 
FFTW version 2.1.3. Version 3 is (according to the FFTW web 
site) incompatible with version 2.

> ./configure: line 30: /PW-root/flib/intel.pcl: No such file or directory
> [...]
> ./shdep: line 47: cd: ../FPMD: No such file or directory
> ./shdep: line 54: cd: ../flib: No such file or directory
> ls: ../FPMD/*.f90: No such file or directory
> ./shdep: line 61: cd: ../CPV: No such file or directory

these are irrelevant

> cdiagh.o: In function `cdiagh_':
> cdiagh.o(.text+0x12b): undefined reference to `zheev_'
> cdiaghg.o: In function `cdiaghg_':
> cdiaghg.o(.text+0x221): undefined reference to `zhegv_'

your (modified) Atlas library does not contain all Lapack subroutines.
Maybe it wasn't modified in the right way: instructions on how to 
produce an Atlas library including all Lapack subroutines can be 
found in the distribution of the Atlas library. Use "nm" to see what 
is present in a library and what is not.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From degironc at sissa.it  Mon Apr 14 17:38:41 2003
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 14 Apr 2003 17:38:41 +0200
Subject: [Pw_forum]  indexing of G and k+G vectors.
References: <Pine.LNX.4.44.0304091011290.2806-100000@jncasr.ac.in>
Message-ID: <3E9AD601.2000909@sissa.it>

Dear user,

the list of G vectors g(3,ngm) contains all plane wave with kinetic energy
below ecutrho in order of increasing length.

The index igk(npw) created by calling
gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
for each kpoint when needed (or reading from the file  'prefix'.igk, 
unit=iunigk)
contains the information in order to go from the ordering of increasing  
k+G
length (the one used for eigenvectors) to the ordering od increasing G 
length
(used for charge density, potential etc).

That is:  k+G(igk(i)) is the vector that comes in the i-th place in the 
list of k+G
ordered by their length

g2kin(i) is the corresponding kinetic energy in unit of tpiba2 
[=(2pi/alat)^2]


best regards,

   Stefano de Gironcoli

Raghani Pushpa wrote:

>Dear user,
>There is variable in the code called 'npwx'. I thought it is the number of 
>plane waves i.e. the no of G vectors. However, there is a difference of 
>factor of 8 between them, i.e. no of G vectors ~ 8*npwx. What does this 
>variable physically mean? 
>
>How can I get the coefficients C(k+G) from the code and how will I get the 
>correspondence between C(k+G) and G vectors i.e. which C(k+G) corresponds 
>to which G vector?
>
>Thanx,
>Pushpa
>
>  
>





From lemiesz at mitr.p.lodz.pl  Wed Apr 16 09:14:05 2003
From: lemiesz at mitr.p.lodz.pl (Michal Lemieszewski)
Date: Wed, 16 Apr 2003 09:14:05 +0200
Subject: [Pw_forum] Installation Error
References: <20030415053505.27845.68345.Mailman@democritos.sissa.it>
Message-ID: <005b01c303e7$ebe30bc0$97fa4dd5@ml>

Dear Paolo,

Thank You for helping me, but I still have problems with installation.

I tried with FFTW version 2.1.5 and 2.1.3 and it still doesn't work.
I also recompile Atlas (version 3.4.1) libraries and followed the manual.

After  "nm" option I got:

nm liblapack.a  | grep T | grep -i zhegv  ( I followed manual but it gives
nothing)


[root at localhost lib]# nm libfftw.a  | grep T | grep -i fftw_f77
00000050 T fftw_f77__
00000000 T fftw_f77_create_plan__
00000040 T fftw_f77_destroy_plan__
000000a0 T fftw_f77_one__


[root at localhost atlas_mod]# nm libatlas.a  | grep T | grep -i daxpy
         U ATL_daxpy
         U ATL_daxpy
         U ATL_daxpy
ATL_daxpy.o:
00000000 T ATL_daxpy
         U ATL_daxpy_xp0yp0aXbX
         U ATL_daxpy_xp1yp1aXbX
ATL_daxpy_xp1yp1aXbX.o:
00000000 T ATL_daxpy_xp1yp1aXbX
ATL_daxpy_xp0yp0aXbX.o:
00000000 T ATL_daxpy_xp0yp0aXbX
         U ATL_daxpy
         U ATL_daxpy
         U ATL_daxpy
         U ATL_daxpy
         U ATL_daxpy
         U ATL_daxpy

I enclose part of the "make pw" :

addusforce.o: In function `addusforce_':

addusforce.o(.text+0x23eb): undefined reference to `ddot__'

addusstress.o: In function `addusstres_':

addusstress.o(.text+0x1538): undefined reference to `ddot__'

add_vuspsi.o: In function `add_vuspsi_':

add_vuspsi.o(.text+0x78d): undefined reference to `zgemm__'

atomic_wfc.o: In function `atomic_wfc_':

atomic_wfc.o(.text+0x1a50): undefined reference to `dscal__'

bfgs.o: In function `bfgs_':

bfgs.o(.text+0x59c): undefined reference to `ddot__'

bfgs.o(.text+0x649): undefined reference to `daxpy__'

bfgs.o(.text+0x6b3): undefined reference to `dcopy__'

bfgs.o(.text+0xf14): undefined reference to `dscal__'

bfgs.o(.text+0xfae): undefined reference to `dgemv__'

bfgs.o(.text+0xfcb): undefined reference to `ddot__'

bfgs.o(.text+0xffc): undefined reference to `dscal__'

bfgs.o(.text+0x101d): undefined reference to `ddot__'

bfgs.o(.text+0x10b9): undefined reference to `dcopy__'

bfgs.o(.text+0x10d6): undefined reference to `ddot__'

bfgs.o(.text+0x1107): undefined reference to `dscal__'

bfgs.o(.text+0x1128): undefined reference to `ddot__'

bfgs.o(.text+0x116e): undefined reference to `daxpy__'

bfgs.o(.text+0x11cf): undefined reference to `dcopy__'

c_bands.o: In function `c_bands_':

c_bands.o(.text+0x5a5): undefined reference to `dscal__'

ccalbec.o: In function `ccalbec_':

ccalbec.o(.text+0x97): undefined reference to `zgemm__'

ccgdiagg.o: In function `ccgdiagg_':

ccgdiagg.o(.text+0x1d9): undefined reference to `zdotc__'

ccgdiagg.o(.text+0x385): undefined reference to `zaxpy__'

ccgdiagg.o(.text+0x44e): undefined reference to `dscal__'

ccgdiagg.o(.text+0x557): undefined reference to `ddot__'

ccgdiagg.o(.text+0x8bc): undefined reference to `ddot__'

ccgdiagg.o(.text+0x949): undefined reference to `ddot__'

ccgdiagg.o(.text+0x9f1): undefined reference to `daxpy__'

ccgdiagg.o(.text+0xaeb): undefined reference to `zdotc__'

ccgdiagg.o(.text+0xc4c): undefined reference to `zaxpy__'

ccgdiagg.o(.text+0xd06): undefined reference to `zaxpy__'

ccgdiagg.o(.text+0xda9): undefined reference to `ddot__'

ccgdiagg.o(.text+0xe27): undefined reference to `zcopy__'

ccgdiagg.o(.text+0x10f7): undefined reference to `ddot__'

ccgdiagg.o(.text+0x118e): undefined reference to `dscal__'

ccgdiagg.o(.text+0x120c): undefined reference to `daxpy__'

ccgdiagg.o(.text+0x12ae): undefined reference to `daxpy__'

ccgdiagg.o(.text+0x13af): undefined reference to `ddot__'

ccgdiagg.o(.text+0x143e): undefined reference to `ddot__'

ccgdiagg.o(.text+0x14d3): undefined reference to `ddot__'

ccgdiagg.o(.text+0x1638): undefined reference to `dscal__'

ccgdiagg.o(.text+0x16c1): undefined reference to `daxpy__'

ccgdiagg.o(.text+0x1747): undefined reference to `dscal__'

ccgdiagg.o(.text+0x17dc): undefined reference to `daxpy__'

ccgdiagg.o(.text+0x183f): undefined reference to `dscal__'

ccgdiagg.o(.text+0x18d4): undefined reference to `daxpy__'

ccgdiagg.o(.text+0x1a7e): undefined reference to `zcopy__'

ccgdiagg.o(.text+0x1af9): undefined reference to `zcopy__'

ccgdiagg.o(.text+0x1b8d): undefined reference to `zcopy__'

ccgdiagg.o(.text+0x1cd3): undefined reference to `zcopy__'

cdiagh.o: In function `cdiagh_':

cdiagh.o(.text+0x41): undefined reference to `ilaenv__'

cdiagh.o(.text+0x92): undefined reference to `zcopy__'

cdiagh.o(.text+0x12b): undefined reference to `zheev__'

cdiaghg.o: In function `cdiaghg_':

cdiaghg.o(.text+0x48): undefined reference to `ilaenv__'

cdiaghg.o(.text+0x141): undefined reference to `zcopy__'

cdiaghg.o(.text+0x181): undefined reference to `zcopy__'

cdiaghg.o(.text+0x221): undefined reference to `zhegv__'

cdiisg.o: In function `cdiisg_':

cdiisg.o(.text+0x96e): undefined reference to `zcopy__'

cdiisg.o(.text+0xe53): undefined reference to `zcopy__'

cdiisg.o(.text+0x1043): undefined reference to `zdotc__'

cdiisg.o(.text+0x1174): undefined reference to `dscal__'

cdiisg.o(.text+0x1203): undefined reference to `dscal__'

cdiisg.o(.text+0x1292): undefined reference to `dscal__'

cdiisg.o(.text+0x133e): undefined reference to `zdotc__'

cdiisg.o(.text+0x1603): undefined reference to `zcopy__'

cdiisg.o(.text+0x171f): undefined reference to `zaxpy__'

cdiisg.o(.text+0x189f): undefined reference to `zdotc__'

cdiisg.o(.text+0x1a80): undefined reference to `zdotc__'

cdiisg.o(.text+0x289d): undefined reference to `zaxpy__'

cdiisg.o(.text+0x2b71): undefined reference to `zaxpy__'

cdiisg.o(.text+0x2c7c): undefined reference to `zaxpy__'

cdiisg.o(.text+0x3293): undefined reference to `zaxpy__'

cdiisg.o(.text+0x3355): undefined reference to `zaxpy__'

cdiisg.o(.text+0x36f5): undefined reference to `zcopy__'

cdiisg.o(.text+0x39bd): undefined reference to `zdotc__'

cdiisg.o(.text+0x3aad): undefined reference to `zdotc__'

cdiisg.o(.text+0x3c2e): undefined reference to `zdotc__'

cdiisg.o(.text+0x3d1e): undefined reference to `zdotc__'

cdiisg.o(.text+0x401a): undefined reference to `zcopy__'

cdiisg.o(.text+0x40fe): undefined reference to `zaxpy__'

cegterg.o: In function `cegterg_':

cegterg.o(.text+0x9bf): undefined reference to `zgemm__'

cegterg.o(.text+0xc50): undefined reference to `zgemm__'

cegterg.o(.text+0x108a): undefined reference to `zgemv__'

cegterg.o(.text+0x1133): undefined reference to `zgemv__'

cegterg.o(.text+0x11f5): undefined reference to `zdotc__'

cegterg.o(.text+0x12e2): undefined reference to `dscal__'

cegterg.o(.text+0x151b): undefined reference to `zgemm__'

cegterg.o(.text+0x160c): undefined reference to `zgemm__'

cegterg.o(.text+0x21eb): undefined reference to `zgemm__'

cegterg.o(.text+0x221f): undefined reference to `zcopy__'

cegterg.o(.text+0x227d): undefined reference to `zgemm__'

cegterg.o(.text+0x22b2): undefined reference to `zcopy__'

cegterg.o(.text+0x231e): undefined reference to `zgemm__'

cegterg.o(.text+0x236e): undefined reference to `zcopy__'

cegterg.o(.text+0x25c9): undefined reference to `dcopy__'

cft_3.o: In function `cft_3_':

cft_3.o(.text+0xea): undefined reference to `fftw3d_f77_create_plan_'

cft_3.o(.text+0x118): undefined reference to `fftwnd_f77_one_'

cft_3.o(.text+0x173): undefined reference to `dscal__'

cft_fftw.o: In function `cft_1_':

cft_fftw.o(.text+0x5d): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x80): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0xc0): undefined reference to `dscal__'

cft_fftw.o: In function `cft_1s_':

cft_fftw.o(.text+0x15b): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x17a): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x1ba): undefined reference to `dscal__'

cft_fftw.o: In function `cft_2_':

cft_fftw.o(.text+0x2e5): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x31a): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x34f): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x3a8): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x404): undefined reference to `dscal__'

cft_fftw.o(.text+0x449): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x4a2): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x4e1): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x516): undefined reference to `fftw_f77_'

cft_fftw.o: In function `cft_2s_':

cft_fftw.o(.text+0x6aa): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x6e1): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x719): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x779): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x7d2): undefined reference to `dscal__'

cft_fftw.o(.text+0x818): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x878): undefined reference to `fftw_f77_'

cft_fftw.o(.text+0x8b0): undefined reference to `fftw_f77_create_plan_'

cft_fftw.o(.text+0x8e8): undefined reference to `fftw_f77_'

cgramg1.o: In function `cgramg1_':

cgramg1.o(.text+0xe0): undefined reference to `zdotc__'

cgramg1.o(.text+0x218): undefined reference to `zaxpy__'

cgramg1.o(.text+0x2ae): undefined reference to `zaxpy__'

cgramg1.o(.text+0x346): undefined reference to `zaxpy__'

cgramg1.o(.text+0x3d9): undefined reference to `ddot__'

cgramg1.o(.text+0x50c): undefined reference to `dscal__'

cgramg1.o(.text+0x546): undefined reference to `dscal__'

cgramg1.o(.text+0x580): undefined reference to `dscal__'

cinitcgg.o: In function `cinitcgg_':

cinitcgg.o(.text+0x178): undefined reference to `ddot__'

cinitcgg.o(.text+0x285): undefined reference to `ddot__'

cinitcgg.o(.text+0x37e): undefined reference to `zdotc__'

cinitcgg.o(.text+0x4f5): undefined reference to `zdotc__'

cinitcgg.o(.text+0x813): undefined reference to `zdotu__'

constrain.o: In function `constrain_':

constrain.o(.text+0xce): undefined reference to `ddot__'

dndepsilon.o: In function `dndepsilon_':

dndepsilon.o(.text+0xd7f): undefined reference to `zdotc__'

dndtau.o: In function `dndtau_':

dndtau.o(.text+0xb8c): undefined reference to `zdotc__'

dprojdepsilon.o: In function `dprojdepsilon_':

dprojdepsilon.o(.text+0x19e6): undefined reference to `zdotc__'

dprojdepsilon.o(.text+0x1afb): undefined reference to `zdotc__'

dprojdepsilon.o(.text+0x1bec): undefined reference to `zdotc__'

dprojdtau.o: In function `dprojdtau_':

dprojdtau.o(.text+0xa9d): undefined reference to `zgemm__'

dprojdtau.o(.text+0xea2): undefined reference to `zdotc__'

dprojdtau.o(.text+0x109f): undefined reference to `zdotc__'

dprojdtau.o(.text+0x1145): undefined reference to `zdotc__'

dylmr2.o: In function `dylmr2_':

dylmr2.o(.text+0x3b0): undefined reference to `dcopy__'

dylmr2.o(.text+0x6b4): undefined reference to `daxpy__'

dynamics.o: In function `dynamics_':

dynamics.o(.text+0x9b2): undefined reference to `dcopy__'

dynamics.o(.text+0xa44): undefined reference to `dcopy__'

electrons.o: In function `electrons_':

electrons.o(.text+0x2d8): undefined reference to `dcopy__'

electrons.o(.text+0xb33): undefined reference to `daxpy__'

electrons.o(.text+0xdf2): undefined reference to `dcopy__'

electrons.o(.text+0x183b): undefined reference to `dcopy__'

force_corr.o: In function `force_corr_':

force_corr.o(.text+0x16f): undefined reference to `daxpy__'

force_lc.o: In function `force_lc_':

force_lc.o(.text+0xf0): undefined reference to `dcopy__'

force_lc.o(.text+0x156): undefined reference to `daxpy__'

force_us.o: In function `force_us_':

force_us.o(.text+0x14e5): undefined reference to `zdotc__'

gen_at_dy.o: In function `gen_at_dy_':

gen_at_dy.o(.text+0xb0e): undefined reference to `daxpy__'

gen_us_dy.o: In function `gen_us_dy_':

gen_us_dy.o(.text+0x9ae): undefined reference to `daxpy__'

gradcorr.o: In function `gradcorr_':

gradcorr.o(.text+0xf8): undefined reference to `daxpy__'

gradcorr.o(.text+0x8dc): undefined reference to `daxpy__'

gradcorr.o: In function `gradient_':

gradcorr.o(.text+0xf30): undefined reference to `dcopy__'

gradcorr.o(.text+0x126f): undefined reference to `daxpy__'

gradcorr.o: In function `grad_dot_':

gradcorr.o(.text+0x13ef): undefined reference to `dcopy__'

init_us_1.o: In function `init_us_1_':

init_us_1.o(.text+0x2a4a): undefined reference to `dscal__'

interpolate.o: In function `interpolate_':

interpolate.o(.text+0x4d): undefined reference to `dcopy__'

interpolate.o(.text+0xa55): undefined reference to `dcopy__'

invmat.o: In function `invmat_':

invmat.o(.text+0x38): undefined reference to `dcopy__'

invmat.o(.text+0x4f): undefined reference to `dgetrf__'

invmat.o(.text+0x97): undefined reference to `dgetri__'

irrek.o: In function `irrek_':

irrek.o(.text+0x704): undefined reference to `dscal__'

mix_pot.o: In function `mix_potential_':

mix_pot.o(.text+0x14f): undefined reference to `dnrm2__'

mix_pot.o(.text+0x4b6): undefined reference to `dnrm2__'

mix_pot.o(.text+0x52a): undefined reference to `dscal__'

mix_pot.o(.text+0x598): undefined reference to `dscal__'

mix_pot.o(.text+0x5e6): undefined reference to `dcopy__'

mix_pot.o(.text+0x8e6): undefined reference to `ddot__'

mix_pot.o(.text+0xa03): undefined reference to `dsytrf__'

mix_pot.o(.text+0xa4b): undefined reference to `dsytri__'

mix_pot.o(.text+0xc42): undefined reference to `ddot__'

mix_pot.o(.text+0x107d): undefined reference to `dcopy__'

mix_pot.o(.text+0x1104): undefined reference to `dcopy__'

mix_rho.o: In function `mix_rho_':

mix_rho.o(.text+0x3c8): undefined reference to `dcopy__'

mix_rho.o(.text+0x571): undefined reference to `dcopy__'

mix_rho.o(.text+0xe19): undefined reference to `dcopy__'

mix_rho.o(.text+0x103f): undefined reference to `daxpy__'

mix_rho.o(.text+0x140c): undefined reference to `daxpy__'

mix_rho.o(.text+0x1483): undefined reference to `daxpy__'

mix_rho.o(.text+0x1580): undefined reference to `daxpy__'

mix_rho.o(.text+0x166a): undefined reference to `daxpy__'

mix_rho.o(.text+0x16b1): undefined reference to `dcopy__'

mix_rho.o(.text+0x16e9): undefined reference to `dcopy__'

mix_rho.o(.text+0x1735): undefined reference to `dcopy__'

mix_rho.o(.text+0x1774): undefined reference to `dcopy__'

mix_rho.o(.text+0x20ac): undefined reference to `dsytrf__'

mix_rho.o(.text+0x20fd): undefined reference to `dsytri__'

mix_rho.o(.text+0x240f): undefined reference to `daxpy__'

mix_rho.o(.text+0x248f): undefined reference to `daxpy__'

mix_rho.o(.text+0x2587): undefined reference to `daxpy__'

mix_rho.o(.text+0x2672): undefined reference to `daxpy__'

mix_rho.o(.text+0x2799): undefined reference to `dcopy__'

mix_rho.o(.text+0x2879): undefined reference to `dcopy__'

mix_rho.o(.text+0x2935): undefined reference to `dcopy__'

mix_rho.o(.text+0x29a9): undefined reference to `dcopy__'

mix_rho.o(.text+0x2b10): undefined reference to `daxpy__'

mix_rho.o(.text+0x2d58): undefined reference to `daxpy__'

mix_rho.o(.text+0x2dc0): undefined reference to `daxpy__'

mix_rho.o: In function `approx_screening2_':

mix_rho.o(.text+0x5e37): undefined reference to `dscal__'

mix_rho.o(.text+0x7abb): undefined reference to `dcopy__'

mix_rho.o(.text+0x7af3): undefined reference to `dsytrf__'

mix_rho.o(.text+0x7b44): undefined reference to `dsytri__'

mix_rho.o(.text+0x837f): undefined reference to `daxpy__'

mix_rho.o(.text+0x8400): undefined reference to `daxpy__'

move_ions.o: In function `new_force_':

move_ions.o(.text+0x356): undefined reference to `ddot__'

move_ions.o(.text+0x398): undefined reference to `daxpy__'

move_ions.o(.text+0x3c6): undefined reference to `ddot__'

move_ions.o(.text+0x8ef): undefined reference to `ddot__'

move_ions.o: In function `check_constrain_':

move_ions.o(.text+0xa7c): undefined reference to `daxpy__'

newd.o: In function `newd_':

newd.o(.text+0x1ce7): undefined reference to `ddot__'

new_ns.o: In function `new_ns_':

new_ns.o(.text+0xcfc): undefined reference to `zdotc__'

orthoatwfc.o: In function `orthoatwfc_':

orthoatwfc.o(.text+0x92e): undefined reference to `zgemm__'

orthoatwfc.o(.text+0xf60): undefined reference to `zgemv__'

orthoatwfc.o(.text+0xffe): undefined reference to `zcopy__'

potinit.o: In function `potinit_':

potinit.o(.text+0x3d6): undefined reference to `daxpy__'

potinit.o(.text+0xcff): undefined reference to `dcopy__'

potinit.o(.text+0x104b): undefined reference to `dcopy__'

remove_atomic_rho.o: In function `remove_atomic_rho_':

remove_atomic_rho.o(.text+0x105): undefined reference to `dscal__'

remove_atomic_rho.o(.text+0x16f): undefined reference to `daxpy__'

rgen.o: In function `rgen_':

rgen.o(.text+0x4a): undefined reference to `dnrm2__'

rgen.o(.text+0x8f): undefined reference to `dnrm2__'

rgen.o(.text+0xd4): undefined reference to `dnrm2__'

rotate_wfc.o: In function `rotate_wfc_':

rotate_wfc.o(.text+0x62d): undefined reference to `zgemm__'

rotate_wfc.o(.text+0x6b7): undefined reference to `zgemm__'

rotate_wfc.o(.text+0x7e2): undefined reference to `zgemm__'

scale_h.o: In function `scale_h_':

scale_h.o(.text+0x32c): undefined reference to `dscal__'

scale_h.o(.text+0x3c1): undefined reference to `dscal__'

smallg_q.o: In function `smallg_q_':

smallg_q.o(.text+0x5c): undefined reference to `dcopy__'

smallg_q.o(.text+0x17f): undefined reference to `dscal__'

s_psi.o: In function `s_psi_':

s_psi.o(.text+0x47): undefined reference to `zcopy__'

s_psi.o(.text+0x65d): undefined reference to `zgemm__'

stres_gradcorr.o: In function `stres_gradcorr_':

stres_gradcorr.o(.text+0xf8): undefined reference to `daxpy__'

stres_gradcorr.o(.text+0x8f8): undefined reference to `dscal__'

stres_gradcorr.o(.text+0x91c): undefined reference to `daxpy__'

stres_gradcorr.o(.text+0x988): undefined reference to `daxpy__'

stres_har.o: In function `stres_har_':

stres_har.o(.text+0x314): undefined reference to `daxpy__'

stres_loc.o: In function `stres_loc_':

stres_loc.o(.text+0x1c9): undefined reference to `daxpy__'

stres_us.o: In function `stres_us_':

stres_us.o(.text+0x130b): undefined reference to `zaxpy__'

stres_us.o(.text+0x15e0): undefined reference to `ddot__'

stres_us.o(.text+0x1e4c): undefined reference to `zaxpy__'

stres_us.o(.text+0x22b0): undefined reference to `ddot__'

symtns.o: In function `symtns_':

symtns.o(.text+0x190): undefined reference to `dscal__'

symtns.o(.text+0x1b0): undefined reference to `dcopy__'

symvect.o: In function `symvect_':

symvect.o(.text+0x3a5): undefined reference to `dscal__'

symvect.o(.text+0x3d4): undefined reference to `dcopy__'

update_pot.o: In function `extrapolate_charge_':

update_pot.o(.text+0x1f8): undefined reference to `daxpy__'

update_pot.o(.text+0x254): undefined reference to `dscal__'

update_pot.o(.text+0x2d0): undefined reference to `dscal__'

update_pot.o(.text+0x466): undefined reference to `daxpy__'

update_pot.o: In function `extrapolate_wfcs_':

update_pot.o(.text+0x1694): undefined reference to `zgemm__'

update_pot.o(.text+0x16de): undefined reference to `zgemm__'

update_pot.o(.text+0x1b7c): undefined reference to `zgemm__'

update_pot.o(.text+0x1bbf): undefined reference to `zgemm__'

update_pot.o(.text+0x1c34): undefined reference to `zgemm__'

update_pot.o(.text+0x1ca1): undefined reference to `zcopy__'

update_pot.o(.text+0x29af): undefined reference to `zcopy__'

updathes.o: In function `updathes_':

updathes.o(.text+0x137): undefined reference to `daxpy__'

updathes.o(.text+0x24a): undefined reference to `dgemv__'

updathes.o(.text+0x268): undefined reference to `ddot__'

updathes.o(.text+0x28a): undefined reference to `ddot__'

vcsmd.o: In function `vcsmd_':

vcsmd.o(.text+0x67d): undefined reference to `dcopy__'

vcsmd.o(.text+0x711): undefined reference to `dcopy__'

vcsmd.o(.text+0xd45): undefined reference to `dcopy__'

vcsmd.o(.text+0xe05): undefined reference to `dcopy__'

vcsmd.o(.text+0xe51): undefined reference to `dcopy__'

vcsmd.o(.text+0xe90): more undefined references to `dcopy__' follow

vcsmd.o: In function `vcsmd_':

vcsmd.o(.text+0xeac): undefined reference to `dscal__'

vcsmd.o(.text+0xf08): undefined reference to `dscal__'

vcsmd.o(.text+0xf24): undefined reference to `dscal__'

vcsmd.o(.text+0x1906): undefined reference to `dcopy__'

vcsmd.o(.text+0x1934): undefined reference to `dscal__'

vcsmd.o(.text+0x19a6): undefined reference to `dcopy__'

vhpsi.o: In function `vhpsi_':

vhpsi.o(.text+0x36b): undefined reference to `zdotc__'

vhpsi.o(.text+0x833): undefined reference to `zaxpy__'

vloc_of_g.o: In function `vloc_of_g_':

vloc_of_g.o(.text+0x26d): undefined reference to `dscal__'

vloc_of_g.o(.text+0x7c3): undefined reference to `dscal__'

v_of_rho.o: In function `v_of_rho_':

v_of_rho.o(.text+0x2cb): undefined reference to `dcopy__'

v_of_rho.o(.text+0x33d): undefined reference to `daxpy__'

wfcinit.o: In function `wfcinit_':

wfcinit.o(.text+0x405): undefined reference to `dscal__'

make[1]: *** [all] Error 1

make[1]: Leaving directory `/PWSCF/PW'

make: *** [pw] Error 2

It gives now more errors,  I don't now if I am doing something wrong with
libraries, I followed all instructions and manual.
    
    Michal







From giannozz at nest.sns.it  Wed Apr 16 10:04:09 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 16 Apr 2003 10:04:09 +0200
Subject: [Pw_forum] Installation Error
In-Reply-To: <005b01c303e7$ebe30bc0$97fa4dd5@ml>
References: <20030415053505.27845.68345.Mailman@democritos.sissa.it> <005b01c303e7$ebe30bc0$97fa4dd5@ml>
Message-ID: <200304161004.09062.giannozz@nest.sns.it>

Hi

> nm liblapack.a  | grep T | grep -i zhegv
> ( I followed manual but it gives nothing)

it gives nothing because there is no zhegv in your library

> [root at localhost lib]# nm libfftw.a  | grep T | grep -i fftw_f77
> 00000050 T fftw_f77__

your fftw library contains two underscores at the end.
You need to add one:

CPPFLAGS = -I$(OSHOME)/include/ -DPC -DFFTW  \
           -D"FFTWND_F77_ONE=fftwnd_f77_one_" \
           -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan_" \
           -D"FFTW_F77=fftw_f77_" \
           -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan_"

> addusforce.o(.text+0x23eb): undefined reference to `ddot__'

who told you to add one underscore to blas symbols ?
"make clean" before recompiling.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From zyli at 263.sina.com  Thu Apr 17 15:38:40 2003
From: zyli at 263.sina.com (zyli)
Date: Thu, 17 Apr 2003 21:38:40 +0800
Subject: [Pw_forum] problem of relaxation
Message-ID: <20030417133840.10251.qmail@sina.com>

Dear PWSCF users:

   I got the following error when doing a relax calculation.
Please check the following error message and also the input 
file, and give me some advices.

Sincerely 
zyli

---------ERROR MESSAGE--------------------------------------
     Total force =     0.107615     Total SCF correction =     0.003006
     searching for next position (pslinmin)...
     Eold  =  -1057.62966020
     Etot  =  -1057.62969370
     DEold =     -0.00024839
     DEtot =     -0.00145105
     linmin: 3rd order interpolation

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from linmin : error #         2
     unexpected error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

-----------INPUT FILE-----------------------------------
Cu 001 3 layers +  5 vacuum + a cap H
Cu
 &control
    calculation='relax'
    restart_mode='from_scratch',
    pseudo_dir = '/public/soft/PWSCF/pseudo/',
    outdir='/tmp/weihe/'
 /
 &system
    ibrav= 6, celldm(1) = 9.660, celldm(3) = 2.828,
    nat=13, ntyp=2,
    ecutwfc = 60.0
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-6
    mixing_beta = 0.3
 /
 &ions
    upscale=10
 /
ATOMIC_SPECIES
 Cu 63.55 Cu.cpi.UPF
 H   1.01 H.cpi.UPF
ATOMIC_POSITIONS
 H    0.5000000      0.2500000      0.936176 0 0 1
 Cu   0.2500000      0.2500000      0.707107 0 0 0
 Cu   0.2500000      0.7500000      0.707107 0 0 0
 Cu   0.7500000      0.2500000      0.707107 0 0 0
 Cu   0.7500000      0.7500000      0.707107 0 0 0
 Cu   0.0000000      0.0000000      0.353553 0 0 0
 Cu   0.5000000      0.0000000      0.353553 0 0 0
 Cu   0.0000000      0.5000000      0.353553 0 0 0
 Cu   0.5000000      0.5000000      0.353553 0 0 0
 Cu   0.2500000      0.2500000      0.000000 0 0 0
 Cu   0.2500000      0.7500000      0.000000 0 0 0
 Cu   0.7500000      0.2500000      0.000000 0 0 0
 Cu   0.7500000      0.7500000      0.000000 0 0 0
K_POINTS (automatic)
 6 6 1 0 0 0



===================================================================


From giannozz at nest.sns.it  Thu Apr 17 19:05:46 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 17 Apr 2003 19:05:46 +0200
Subject: [Pw_forum] problem of relaxation
In-Reply-To: <20030417133840.10251.qmail@sina.com>
References: <20030417133840.10251.qmail@sina.com>
Message-ID: <200304171905.46732.giannozz@nest.sns.it>

Hi

>  H    0.5000000      0.2500000      0.936176 0 0 1
>  Cu   0.2500000      0.2500000      0.707107 0 0 0
>  Cu   0.2500000      0.7500000      0.707107 0 0 0
>  Cu   0.7500000      0.2500000      0.707107 0 0 0
>  Cu   0.7500000      0.7500000      0.707107 0 0 0
>  Cu   0.0000000      0.0000000      0.353553 0 0 0
>  Cu   0.5000000      0.0000000      0.353553 0 0 0
>  Cu   0.0000000      0.5000000      0.353553 0 0 0
>  Cu   0.5000000      0.5000000      0.353553 0 0 0
>  Cu   0.2500000      0.2500000      0.000000 0 0 0
>  Cu   0.2500000      0.7500000      0.000000 0 0 0
>  Cu   0.7500000      0.2500000      0.000000 0 0 0
>  Cu   0.7500000      0.7500000      0.000000 0 0 0

this means that H is allowed to move along z only, and 
that all other atoms are not allowed to move. I am not 
sure that this case will work. The implementation of 
constraints is somewhat shaky. 

In general: in the manual there is some explanation 
of why things can go bad during structural optimization.
Those reasons apply to the "unexpected error" case
as well.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From ilyeshamdi at yahoo.fr  Wed Apr 23 14:00:25 2003
From: ilyeshamdi at yahoo.fr (=?iso-8859-1?q?ilyes=20hamdi?=)
Date: Wed, 23 Apr 2003 14:00:25 +0200 (CEST)
Subject: [Pw_forum] linking FFTW
Message-ID: <20030423120025.66441.qmail@web9906.mail.yahoo.com>

Hi 
I 'm a beginner with PWSF, I download the last version
pw.1.2.0 and i try to compile  it with atlas
libraries, first i compile and modify my atlas
libraries to get the full lapack library, this
directory is
"Home/ilyes/ATLAS/lib/Linux_P4SSE2" .i downlowd the
fftw2 rpm for linux and i install it.
The directoy of installation of fftw is
"/usr/local/lib". My compiler is intel compiler 7.0, i
followed 
the instructions  in the manual to avoid I/O
incompatibility.then my make.sys appears like this:
--------------------------------------------------------------------------
CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
           -D"FFTWND_F77_ONE=fftwnd_f77_one_" \
          
-D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan_" \
           -D"FFTW_F77=fftw_f77_" \
          
-D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan_"
#
# Fortran compiler:
#
F90 = ifc
#
# fortran options:
# -Vaxlib         enables the use of portability
libraries (getarg
#                 and maybe other library calls)
# -W0             disable warnings
# -O3             more aggressive optimization
# -tpp5           Pentium    optimization
# -tpp6           Pentium Pro, 2, 3  optimization
# -tpp7           Pentium 4  optimization
#
FFLAGS =-Vaxlib -O2 -tpp7

F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
#
# This is needed to tell the compiler where modules
are
# use this for version < 7
# MODULEFLAG= -cl,./intel.pcl
# use this for version = 7
MODULEFLAG= -nomodule -I $(OSHOME)/Modules
-I$(OSHOME)/PW -I$(OSHOME)/PH
#
# Loader:
#
# The following is for Intel MKL libraries v. 5.1 on
Pentium-4
# (remember -DMKL in CPPFLAGS !)
# For MKL v. 5.2, add "-lguide"
# Use libmkl_p3 for Pentium-3, libmkl_p4.a for
Pentium-4 machines
# (MKL will likely not work for other CPUs like
Athlon)
#
#LIBS= -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a \
      /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
#
# The following is for Atlas optimized blas/lapack
libraries
# You may not actually need -lcblas . See the manual
for details
# on how to fix I/O incompatibility problems with ifc
#
 LIBS = -lfftw  -L$(HOME)/ATLAS/lib/Linux_P4SSE2/
-llapack -lf77blas -lcblas -latlas
#
LD=$(F90)
LFLAGS = -Vaxlib $(LIBS)

#
# ar:
#
AR = ar
ARFLAGS = ruv
--------------------------------------------------------------------------------------------
the compilation was succesful and i get pw.x in PW/,
but when excute the program, i got this message:
"PW/pw.x: error while loading shared libraries:
libfftw.so.2: cannot open shared object file: No such
file or directory"
How can i link the FFTW libraries in make.sys.
THANK you for HELP.


___________________________________________________________
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From eyvaz_isaev at yahoo.com  Wed Apr 23 19:26:36 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 23 Apr 2003 10:26:36 -0700 (PDT)
Subject: [Pw_forum] linking FFTW
In-Reply-To: <20030423120025.66441.qmail@web9906.mail.yahoo.com>
Message-ID: <20030423172636.90667.qmail@web80508.mail.yahoo.com>

Dear Ilyes,

It seems you compiled your FFTW library without
--enable-shared flags during configuration. 
So, you should clean your FFTW directory (make clean)
and then type ./configure --enable-shared (default is
no dynamical libraries).
Another way (probably more easy) is edit make.sys file
and put /your/path/to_fftw/libfftw.a instead -lfftw.

Regards,
Eyvaz Isaev
Theoretical Physics Department
NMoscow Steel and Aloys Institute
 
--- ilyes hamdi <ilyeshamdi at yahoo.fr> wrote:
> Hi 
> I 'm a beginner with PWSF, I download the last
> version
> pw.1.2.0 and i try to compile  it with atlas
> libraries, first i compile and modify my atlas
> libraries to get the full lapack library, this
> directory is
> "Home/ilyes/ATLAS/lib/Linux_P4SSE2" .i downlowd the
> fftw2 rpm for linux and i install it.
> The directoy of installation of fftw is
> "/usr/local/lib". My compiler is intel compiler 7.0,
> i
> followed 
> the instructions  in the manual to avoid I/O
> incompatibility.then my make.sys appears like this:
>
--------------------------------------------------------------------------
> CPPFLAGS = -I$(OSHOME)/include/ -DPC -DMKL -DFFTW  \
>            -D"FFTWND_F77_ONE=fftwnd_f77_one_" \
>           
> -D"FFTW3D_F77_CREATE_PLAN=fftw3d_f77_create_plan_" \
>            -D"FFTW_F77=fftw_f77_" \
>           
> -D"FFTW_F77_CREATE_PLAN=fftw_f77_create_plan_"
> #
> # Fortran compiler:
> #
> F90 = ifc
> #
> # fortran options:
> # -Vaxlib         enables the use of portability
> libraries (getarg
> #                 and maybe other library calls)
> # -W0             disable warnings
> # -O3             more aggressive optimization
> # -tpp5           Pentium    optimization
> # -tpp6           Pentium Pro, 2, 3  optimization
> # -tpp7           Pentium 4  optimization
> #
> FFLAGS =-Vaxlib -O2 -tpp7
> 
> F90FLAGS= $(FFLAGS) -fpp $(CPPFLAGS)
> #
> # This is needed to tell the compiler where modules
> are
> # use this for version < 7
> # MODULEFLAG= -cl,./intel.pcl
> # use this for version = 7
> MODULEFLAG= -nomodule -I $(OSHOME)/Modules
> -I$(OSHOME)/PW -I$(OSHOME)/PH
> #
> # Loader:
> #
> # The following is for Intel MKL libraries v. 5.1 on
> Pentium-4
> # (remember -DMKL in CPPFLAGS !)
> # For MKL v. 5.2, add "-lguide"
> # Use libmkl_p3 for Pentium-3, libmkl_p4.a for
> Pentium-4 machines
> # (MKL will likely not work for other CPUs like
> Athlon)
> #
> #LIBS= -lfftw /opt/intel/mkl/lib/32/libmkl_lapack.a
> \
>       /opt/intel/mkl/lib/32/libmkl_p4.a -lpthread
> #
> # The following is for Atlas optimized blas/lapack
> libraries
> # You may not actually need -lcblas . See the manual
> for details
> # on how to fix I/O incompatibility problems with
> ifc
> #
>  LIBS = -lfftw  -L$(HOME)/ATLAS/lib/Linux_P4SSE2/
> -llapack -lf77blas -lcblas -latlas
> #
> LD=$(F90)
> LFLAGS = -Vaxlib $(LIBS)
> 
> #
> # ar:
> #
> AR = ar
> ARFLAGS = ruv
>
--------------------------------------------------------------------------------------------
> the compilation was succesful and i get pw.x in PW/,
> but when excute the program, i got this message:
> "PW/pw.x: error while loading shared libraries:
> libfftw.so.2: cannot open shared object file: No
> such
> file or directory"
> How can i link the FFTW libraries in make.sys.
> THANK you for HELP.
> 
> 
>
___________________________________________________________
> Do You Yahoo!? -- Une adresse @yahoo.fr gratuite et
> en fran?ais !
> Yahoo! Mail : http://fr.mail.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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From giannozz at nest.sns.it  Wed Apr 23 19:39:34 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 23 Apr 2003 19:39:34 +0200
Subject: [Pw_forum] linking FFTW
In-Reply-To: <20030423172636.90667.qmail@web80508.mail.yahoo.com>
References: <20030423172636.90667.qmail@web80508.mail.yahoo.com>
Message-ID: <200304231939.34262.giannozz@nest.sns.it>

Hi

> It seems you compiled your FFTW library without
> --enable-shared flags during configuration.
> So, you should clean your FFTW directory (make clean)
> and then type ./configure --enable-shared (default is
> no dynamical libraries).

I don't think this is Ilyes' problem. The loader finds the fftw,
otherwise it would complain. The problem seems to be that
the operating system does not find the shared libraries for
fftw in the list of allowed shared libraries. There should be
two ways to fix this (on a Linux machine):
- add "/usr/local/lib" to file /etc/ld.so.conf, then run "ldconfig"
  (must be done as root)
- add "/usr/local/lib" to variable LD_LIBRARY_PATH 
  (use "setenv" or "export" depending on the shell used)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From pushpa at jncasr.ac.in  Thu Apr 24 05:48:58 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Thu, 24 Apr 2003 09:18:58 +0530 (IST)
Subject: [Pw_forum] absoft 90 compiler
Message-ID: <Pine.LNX.4.44.0304240915540.11369-100000@jncasr.ac.in>

Dear users,
I don't have the absoft 90 compiler. I want to compile the recent version 
of pwscf code on a pc. Can I download this  compiler from somewhere? 

Thanx,
Pushpa
-- 



From xhongjun at mail.ustc.edu.cn  Thu Apr 24 06:34:03 2003
From: xhongjun at mail.ustc.edu.cn (xhongjun)
Date: Thu, 24 Apr 2003 12:34:03 +0800
Subject: [Pw_forum] absoft 90 compiler
In-Reply-To: <Pine.LNX.4.44.0304240915540.11369-100000@jncasr.ac.in>
References: <Pine.LNX.4.44.0304240915540.11369-100000@jncasr.ac.in>
Message-ID: <3EA7693B.70404@mail.ustc.edu.cn>

Raghani Pushpa wrote:
> Dear users,
> I don't have the absoft 90 compiler. I want to compile the recent version 
> of pwscf code on a pc. Can I download this  compiler from somewhere? 
> 
> Thanx,
> 
Dear Pushpa:
   You can use intel fortran compiler to compile the pwscf code.
Ifc should be available from 
http://www.intel.com/software/products/compilers/flin/index.htm
Good luck.
Regards
xianghjun



From ilyeshamdi at yahoo.fr  Thu Apr 24 13:18:37 2003
From: ilyeshamdi at yahoo.fr (=?iso-8859-1?q?ilyes=20hamdi?=)
Date: Thu, 24 Apr 2003 13:18:37 +0200 (CEST)
Subject: [Pw_forum] thanks
Message-ID: <20030424111837.87179.qmail@web9902.mail.yahoo.com>

Thank you very much (paolo and eyvaz).
I resolved my problem with /etc/ld.so.config and the
envirenment variables of the compiler.
I test it on Al, it works perfectly. 
thanks and good work for everyone. 

___________________________________________________________
Do You Yahoo!? -- Une adresse @yahoo.fr gratuite et en fran?ais !
Yahoo! Mail : http://fr.mail.yahoo.com


From cvasse at hotmail.com  Thu Apr 24 15:28:27 2003
From: cvasse at hotmail.com (Vasse chis)
Date: Thu, 24 Apr 2003 15:28:27 +0200
Subject: [Pw_forum] Sun
Message-ID: <Law10-F1070tWqhUYLq00002508@hotmail.com>


Hello.


I just got started running on a Sun-machine and tryied to compile the code.
Well, the following message appeared:

	ld: fatal: file data_structure.o: unknown file type
	ld: fatal: File processing errors. No output written to pw.x
	*** Error code 1
	make: Fatal error: Command failed for target `all'
	Current working directory /home/f6a/cvasse/sissa/pwscf/PW
	*** Error code 1
	make: Fatal error: Command failed for target `pw'

Anyone that can help me?
Greatings from Vasse

_________________________________________________________________
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From giannozz at nest.sns.it  Thu Apr 24 15:55:00 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 24 Apr 2003 15:55:00 +0200
Subject: [Pw_forum] Sun
In-Reply-To: <Law10-F1070tWqhUYLq00002508@hotmail.com>
References: <Law10-F1070tWqhUYLq00002508@hotmail.com>
Message-ID: <200304241555.00602.giannozz@nest.sns.it>

Hi

> Well, the following message appeared:
> 	ld: fatal: file data_structure.o: unknown file type

Well, the following lines will appear in the next version 
of the users' manual:

   If you get a mysterious error in the loading phase that looks like
   "ld: file XYZ.o: unknown (unrecognized, invalid, wrong,..) file type",
   one of the following things have happened:
   1) you have leftover objects from a compilation on another machine:
      do a {\tt make clean};
   2) "make" does not stop at the first compilation error (it happens with
       some compilers). Remove file XYZ.o and look for the compilation error.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From pushpa at jncasr.ac.in  Fri Apr 25 05:40:01 2003
From: pushpa at jncasr.ac.in (Raghani Pushpa)
Date: Fri, 25 Apr 2003 09:10:01 +0530 (IST)
Subject: [Pw_forum] 'Calculation of phonon dos'
Message-ID: <Pine.LNX.4.44.0304250903290.25293-100000@jncasr.ac.in>

Dear users,
I was calculating the phonon density of states by using matdyn.f90 program 
but it gives the following error,

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from matdyn : error #        -1
     non-analytic term for q=0 missing !
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

what does this error mean?

Thanx,
Pushpa
-- 



From patricia at fcq.unc.edu.ar  Fri Apr 25 10:32:24 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Fri, 25 Apr 2003 10:32:24
Subject: [Pw_forum] installation error
Message-ID: <3.0.1.32.20030425103224.00d9f810@mail.fcq.unc.edu.ar>

Hi, after a month break, I began again with the installation of the new
version of pwscf
Now, i have intel fortran compiler and the intel mkl libraries. 
there is no errors of compilation, but when linking, appears the following
messagges:


/opt/intel/mkl/lib/32/libmkl_lapack.a(dgetrf_omp.o): In function
`DGETRF_OMP_304__parallel_6':
dgetrf_omp.o(.text+0x41): undefined reference to `__kmpc_for_static_init_4'
dgetrf_omp.o(.text+0x124): undefined reference to `__kmpc_for_static_fini'
/opt/intel/mkl/lib/32/libmkl_lapack.a(dgetrf_omp.o): In function
`DGETRF_OMP_254__parallel_4':
dgetrf_omp.o(.text+0x171): undefined reference to `__kmpc_for_static_init_4'
dgetrf_omp.o(.text+0x385): undefined reference to `__kmpc_for_static_fini'
/opt/intel/mkl/lib/32/libmkl_lapack.a(dgetrf_omp.o): In function
`__MKL_LAPACK__dgetrf':
dgetrf_omp.o(.text+0x419): undefined reference to `omp_get_max_threads'
dgetrf_omp.o(.text+0x420): undefined reference to `omp_get_num_procs'
/opt/intel/mkl/lib/32/libmkl_lapack.a(dgetrf_omp.o): In function `DGETRF_OMP':
dgetrf_omp.o(.text+0x485): undefined reference to `__kmpc_global_thread_num'
dgetrf_omp.o(.text+0x62a): undefined reference to `__kmpc_ok_to_fork'
dgetrf_omp.o(.text+0x695): undefined reference to `__kmpc_fork_call'
dgetrf_omp.o(.text+0x6aa): undefined reference to `__kmpc_serialized_parallel'
dgetrf_omp.o(.text+0x719): undefined reference to
`__kmpc_end_serialized_parallel'
dgetrf_omp.o(.text+0x88a): undefined reference to `__kmpc_ok_to_fork'
dgetrf_omp.o(.text+0x8d0): undefined reference to `__kmpc_fork_call'
dgetrf_omp.o(.text+0x8df): undefined reference to `__kmpc_serialized_parallel'
dgetrf_omp.o(.text+0x929): undefined reference to
`__kmpc_end_serialized_parallel'
/opt/intel/mkl/lib/32/libmkl_lapack.a(zpotrf_omp.o): In function `pkzpotrf_1':
zpotrf_omp.o(.text+0x25): undefined reference to `mpptid'
zpotrf_omp.o(.text+0x275): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x293): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x2b5): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x2d7): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x2f9): undefined reference to `mppioa'
/opt/intel/mkl/lib/32/libmkl_lapack.a(zpotrf_omp.o)(.text+0x31b): more
undefined references to `mppioa' follow
/opt/intel/mkl/lib/32/libmkl_lapack.a(zpotrf_omp.o): In function
`pk__MKL_LAPACK__zpotrf':
zpotrf_omp.o(.text+0x385): undefined reference to `mpptid'
zpotrf_omp.o(.text+0x5f0): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x60e): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x630): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x652): undefined reference to `mppioa'
zpotrf_omp.o(.text+0x674): undefined reference to `mppioa'
/opt/intel/mkl/lib/32/libmkl_lapack.a(zpotrf_omp.o)(.text+0x696): more
undefined references to `mppioa' follow
/opt/intel/mkl/lib/32/libmkl_lapack.a(zpotrf_omp.o): In function
`__MKL_LAPACK__zpotrf':
zpotrf_omp.o(.text+0x6f8): undefined reference to `mpptid'
zpotrf_omp.o(.text+0x799): undefined reference to `omp_get_max_threads_'
zpotrf_omp.o(.text+0xa84): undefined reference to `mppfkd'
zpotrf_omp.o(.text+0xa98): undefined reference to `mptepa'
zpotrf_omp.o(.text+0xcf6): undefined reference to `mpofrk'
zpotrf_omp.o(.text+0xf6c): undefined reference to `mppfkd'
zpotrf_omp.o(.text+0xf80): undefined reference to `mptepa'
zpotrf_omp.o(.text+0x11c3): undefined reference to `mpofrk'
zpotrf_omp.o(.text+0x128a): undefined reference to `mptxpa'
zpotrf_omp.o(.text+0x12b6): undefined reference to `mptxpa'
/opt/intel/mkl/lib/32/libmkl_p4.a(dgemm_omp.o): In function
`____MKL_BLAS__dgemm_234__parallel_6':
dgemm_omp.o(.text+0x5c): undefined reference to `__kmpc_for_static_init_4'
dgemm_omp.o(.text+0x1e1): undefined reference to `__kmpc_for_static_fini'
/opt/intel/mkl/lib/32/libmkl_p4.a(dgemm_omp.o): In function
`____MKL_BLAS__dgemm_216__parallel_4':
dgemm_omp.o(.text+0x24c): undefined reference to `__kmpc_for_static_init_4'
dgemm_omp.o(.text+0x3cb): undefined reference to `__kmpc_for_static_fini'
/opt/intel/mkl/lib/32/libmkl_p4.a(dgemm_omp.o): In function
`____MKL_BLAS__dgemm':
dgemm_omp.o(.text+0x3f1): undefined reference to `__kmpc_global_thread_num'
dgemm_omp.o(.text+0x44c): undefined reference to `omp_in_parallel_'
dgemm_omp.o(.text+0x45f): undefined reference to `omp_get_max_threads_'
dgemm_omp.o(.text+0x489): undefined reference to `kmp_set_stacksize_'
dgemm_omp.o(.text+0x4e6): undefined reference to `__kmpc_ok_to_fork'
dgemm_omp.o(.text+0x586): undefined reference to `__kmpc_fork_call'
dgemm_omp.o(.text+0x5a4): undefined reference to `__kmpc_serialized_parallel'
dgemm_omp.o(.text+0x646): undefined reference to
`__kmpc_end_serialized_parallel'
dgemm_omp.o(.text+0x69a): undefined reference to `__kmpc_ok_to_fork'
dgemm_omp.o(.text+0x73a): undefined reference to `__kmpc_fork_call'
dgemm_omp.o(.text+0x758): undefined reference to `__kmpc_serialized_parallel'
dgemm_omp.o(.text+0x7fa): undefined reference to
`__kmpc_end_serialized_parallel'
/opt/intel/mkl/lib/32/libmkl_p4.a(dtrmm_omp.o): In function
`____MKL_BLAS__dtrmm_146__parallel_6':
dtrmm_omp.o(.text+0x5c): undefined reference to `__kmpc_for_static_init_4'
dtrmm_omp.o(.text+0x1b9): undefined reference to `__kmpc_for_static_fini'

and another 200 lines like this.

I've installed the mkl from scratch.

Is there someone who can help me??? Thanks!! 
Patricia.



From patricia at fcq.unc.edu.ar  Fri Apr 25 11:40:54 2003
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Fri, 25 Apr 2003 11:40:54
Subject: [Pw_forum] installation error
Message-ID: <3.0.1.32.20030425114054.01237468@mail.fcq.unc.edu.ar>

Please!! disregard mi message, It was line missing in the make.sys 

Patricia.



From lemiesz at mitr.p.lodz.pl  Fri Apr 25 21:48:31 2003
From: lemiesz at mitr.p.lodz.pl (Michal Lemieszewski)
Date: Fri, 25 Apr 2003 21:48:31 +0200
Subject: [Pw_forum] Installation Error
References: <20030417053505.16692.83235.Mailman@democritos.sissa.it>
Message-ID: <005701c30b63$fda67bc0$89a063d9@ml>

Dear Paolo,

I want to thank You once again for help.
I did everything again (as You said) and I get rid of all errors but
I got new one:

142 Lines Compiled
/opt/intel/compiler70/ia32/lib/libIEPCF90.a(f90file.o)(.text+0x4746): In
function `FileOpen':
: undefined reference to `errno'
/opt/intel/compiler70/ia32/lib/libIEPCF90.a(f90fioerr.o)(.text+0x4d3): In
function `f_f77ioerr':
: undefined reference to `__ctype_b'
/opt/intel/compiler70/ia32/lib/libIEPCF90.a(f90fioerr.o)(.text+0x6d9): In
function `f_fiomess.':
: undefined reference to `errno'
/opt/intel/compiler70/ia32/lib/libIEPCF90.a(f90fioerr.o)(.text+0x76b): In
function `f_seterrno':
: undefined reference to `errno'
make[1]: *** [all] Error 1
make: *** [pw] Error 2

I have recompiled xerbla.f and dlamach.f with ifc and replace them in
libatlas.a and I have also tried other things.
I will be very grateful for some clue.

    Michal






From Tone.Kokalj at ijs.si  Fri Apr 25 22:41:19 2003
From: Tone.Kokalj at ijs.si (Tone Kokalj)
Date: Fri, 25 Apr 2003 22:41:19 +0200
Subject: [Pw_forum] New release of XCRYSDEN program
Message-ID: <20030425204119.GB2340@crysden.ijs.si>

Dear PWSCF users,

I would like to announce the new release of XCRYSDEN (version 0.9;
http://www-k3.ijs.si/kokalj/xc/). This version represents a
significant improvement. Many new features have been added, including:

  + Visualization of Fermi surfaces
  + Animations
  + New input filters (PWSCF, GAUSSIAN)
  + Enhanced printing
  + Scripting support
  + Anti-aliasing, Depth-cuing, Perspective projection
  + and more ... (see: http://www-k3.ijs.si/kokalj/xc/News.html#release)

New version is freely available, and can be downloaded from XCRYSDEN
WEB page.

XCRYSDEN WEB page was completely rewritten, and is much more complete
now (see: http://www-k3.ijs.si/kokalj/xc/). User registration on the
WEB was also made available. 

If you decide to download the program, then I would greatly appreciate
if you cold (re-)register yourself on the WEB page. I would like to be
able to proof that the program is being widely used.


Yours sincerely,
Anton Kokalj

-- 
+------------------------------------------------------------------------+
| Tone Kokalj                                  Email: Tone.Kokalj at ijs.si |
| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523   |
| Jozef Stefan Institute                         Fax: x 386 1 477 3811   |
| Jamova 39, SI-1000 Ljubljana                                           |
| SLOVENIA                                                               |
+------------------------------------------------------------------------+
!!! *** please, do not send me attachments in any Microsoft format *** !!!


From giannozz at nest.sns.it  Fri Apr 25 22:56:15 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 25 Apr 2003 22:56:15 +0200
Subject: [Pw_forum] Installation Error
In-Reply-To: <005701c30b63$fda67bc0$89a063d9@ml>
References: <20030417053505.16692.83235.Mailman@democritos.sissa.it> <005701c30b63$fda67bc0$89a063d9@ml>
Message-ID: <200304252256.15432.giannozz@nest.sns.it>

Hi

> /opt/intel/compiler70/ia32/lib/libIEPCF90.a(f90file.o)(.text+0x4746):
> In function `FileOpen' : undefined reference to `errno'

> I have recompiled xerbla.f and dlamach.f with ifc and replace them in
> libatlas.a and I have also tried other things.
> I will be very grateful for some clue.

these are errors at loading, not in compilation, with internal library
variables, not PWscf variables. So the only clue I can offer is to
verify if your compiler, or your operating systems, are properly
installed, and if the needed environment variables (those in
/opt/intel/compiler70/ia32/bin/ifcvars.*) are properly set.

Paolo




From giannozz at nest.sns.it  Fri Apr 25 22:58:54 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 25 Apr 2003 22:58:54 +0200
Subject: [Pw_forum] 'Calculation of phonon dos'
In-Reply-To: <Pine.LNX.4.44.0304250903290.25293-100000@jncasr.ac.in>
References: <Pine.LNX.4.44.0304250903290.25293-100000@jncasr.ac.in>
Message-ID: <200304252258.54572.giannozz@nest.sns.it>

Hi

> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from matdyn : error #        -1
>      non-analytic term for q=0 missing !
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

> what does this error mean?

it means that you have to calculate effective charges and dielectric
tensor at q=0

Paolo




From likedew at phys.ksu.edu  Sun Apr 27 07:15:30 2003
From: likedew at phys.ksu.edu (Hong, SamPyo)
Date: Sun, 27 Apr 2003 00:15:30 -0500
Subject: [Pw_forum] A single mode calculation
Message-ID: <DB9A941A04F3F4409228C0382CE4BC8145EE89@iris.phys.ksu.edu>

Dear all,
Can we do a single mode calculation at Gamma point? In other words, are
those procedures in the PW-examples for a single mode calculation at X
point applicable to Gamma point?

Best regards,

Sampyo
 


From eyvaz_isaev at yahoo.com  Sat Apr 26 18:55:32 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 26 Apr 2003 09:55:32 -0700 (PDT)
Subject: [Pw_forum] EPC
In-Reply-To: <200304252258.54572.giannozz@nest.sns.it>
Message-ID: <20030426165532.18069.qmail@web80503.mail.yahoo.com>

Dear Paolo,

Now I am testing Electron-phonon coupling of Al using
the code you sent. It looks good (I used 10 special
q-points according to Chadi-Cohen), but there is some
difference (at least by a factor 2) between \lambda
averaged over the BZ and \lambda via integration of
Eliashberg spectral function. 
I have to note that there is some disagreement between
units. Emax is given in THz, later omega is multiplied
by 3289.828 in order to convert it to Ry which results
in zero alpha2F. When I tried to divide both "e" and
"omega" by 3289.828, I got \lambda \approx 0.19.
Another  thing wich is not good is <log w>. It is
lower than an order of magnitude derived by Savrasov. 

Results of calculations are attached.

Could you please give me some advice to fix this
problem? 

Regards,
Eyvaz.

__________________________________
Do you Yahoo!?
The New Yahoo! Search - Faster. Easier. Bingo.
http://search.yahoo.com
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: lambda.txt
Url: /pipermail/attachments/20030426/3964ae6e/attachment.txt 

From yanming_ma at hotmail.com  Mon Apr 28 19:03:20 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Tue, 29 Apr 2003 01:03:20 +0800
Subject: [Pw_forum] EPC
Message-ID: <Law9-F125skqedC8mOL00011380@hotmail.com>

Dear Eyvaz

>I have to note that there is some disagreement between
>units. Emax is given in THz, later omega is multiplied
>by 3289.828 in order to convert it to Ry which results
>in zero alpha2F. When I tried to divide both "e" and
>"omega" by 3289.828, I got \lambda \approx 0.19.

I don't think there exist some mismatch between units in lambda.f

Emax is in THz unit. w2(nu) is in Ry**2. So omega is in THz as we know.
It doesn't make sense to divide "e" and "omega" by 3289.828 if e, omega, 
and degaussq are in THz unit. 

But one thing that I am not quite clear is how to choose degaussq and 
ngaussq properly. If we choose the ones used in the EPC calculation, then 
the results will be like ghost. If we can not choose those ones then this 
will cause the problem that the choice for these values are not unique. For 
the purpose of test, I tried to chose different degaussqs and ngaussqs to 
get the Spectral function. The shape and smoothness of spectral function is 
somehow different. This mean that at this moment PWSCF only can get the 
estimated spectral function.  

Best Wishes!

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6




_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From felipe at titan.ipicyt.edu.mx  Tue Apr 29 02:57:58 2003
From: felipe at titan.ipicyt.edu.mx (FELIPE VALENCIA)
Date: Mon, 28 Apr 2003 19:57:58 -0500 (CDT)
Subject: [Pw_forum] mpirun
In-Reply-To: <Law9-F125skqedC8mOL00011380@hotmail.com>
Message-ID: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>

Dear All,

I have been trying to run the pwscf program in a beowulf cluster (using
the pgi compiler and the public fftw) - As a matter of fact I have not got
real experience with
beowulf clusters, and just followed the installation instructions - 
Anyway, during compilation time everything seemed fine, but when I tried 
to run
 
#>mpirun -n0-4 pw.x -npool 2 <test.inp

I have got the following message from mpirun:

-----------------------------------------------------------------------------
It seems that [at least] one of processes that was started with mpirun
did not invoke MPI_INIT before quitting (it is possible that more than
one process did not invoke MPI_INIT -- mpirun was only notified of the
first one, which was on node n0).

mpirun can *only* be used with MPI programs (i.e., programs that
invoke MPI_INIT and MPI_FINALIZE).  You can use the "lamexec" program
to run non-MPI programs over the lambooted nodes.
-----------------------------------------------------------------------------

Any advices? I know this is probably a silly question, but any help would
be acknowledged.

Thanks in advance,
Felipe



From xhongjun at mail.ust.edu.cn  Tue Apr 29 05:55:05 2003
From: xhongjun at mail.ust.edu.cn (xianghjun)
Date: Tue, 29 Apr 2003 11:55:05 +0800
Subject: [Pw_forum] dynamic matrix and symmetry
In-Reply-To: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>
References: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>
Message-ID: <3EADF799.5070902@mail.ust.edu.cn>

Dear all,
I have been reading the source code of pwscf 1.2.0.I don't know how
pwscf symmetrizes the
dynamic matrix using symmetry.
You are welcome to give me some hints or some reference.
Any suggestion would be appreciated.

Best Regards.
xianghjun




From giovanni.cangiani at epfl.ch  Tue Apr 29 09:42:52 2003
From: giovanni.cangiani at epfl.ch (Giovanni Cangiani)
Date: 29 Apr 2003 09:42:52 +0200
Subject: [Pw_forum] dynamic matrix and symmetry
In-Reply-To: <3EADF799.5070902@mail.ust.edu.cn>
References: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>
	 <3EADF799.5070902@mail.ust.edu.cn>
Message-ID: <1051602172.16653.51.camel@irrmalin23.epfl.ch>

Yous should look into the phonon (PH) source directory.
The DM is symmetrized in symdynph_gq.
Symdynph_gq is called the first time from set_irr (for full DM
calculation) where the DM is filled with random numbers, 
symmetrized, and diagonalized in order to find the displacement
patterns. 
When all modes have been computed, Symdynph_gq is called again
on the true DM before the final diagonalization.

The symmetrization consists essentially averaging over all
rotated copies of the input DM. Where the rotations are those
of the small group of q.
The tricky thing is how to apply a rotation of the small group
of q to the dynamical matrix. The way this is done in symdynph_gq
is quite complicated but you can anyway understand the procedure
by carefully inspecting the code. 

I am not the author of the routine so it might be based on a reference
which I am not aware of but I found quite interesting the 
following ones:
Maradudin, Rev. Mod. Phys. 40 p.1
Hendrikse et. al. Computer Phys. Comm. 86 p.297

	giovanni


On Tue, 2003-04-29 at 05:55, xianghjun wrote:
> Dear all,
> I have been reading the source code of pwscf 1.2.0.I don't know how
> pwscf symmetrizes the
> dynamic matrix using symmetry.
> You are welcome to give me some hints or some reference.
> Any suggestion would be appreciated.
> 
> Best Regards.
> xianghjun
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



From xhongjun at mail.ust.edu.cn  Tue Apr 29 10:27:51 2003
From: xhongjun at mail.ust.edu.cn (xianghjun)
Date: Tue, 29 Apr 2003 16:27:51 +0800
Subject: [Pw_forum] dynamic matrix and symmetry
In-Reply-To: <1051602172.16653.51.camel@irrmalin23.epfl.ch>
References: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>	 <3EADF799.5070902@mail.ust.edu.cn> <1051602172.16653.51.camel@irrmalin23.epfl.ch>
Message-ID: <3EAE3787.9060409@mail.ust.edu.cn>

Dear giovanni:

Thank you for your comment.It helps a lot.
Best Regards.
xianghjun


Giovanni Cangiani wrote:

>Yous should look into the phonon (PH) source directory.
>The DM is symmetrized in symdynph_gq.
>Symdynph_gq is called the first time from set_irr (for full DM
>calculation) where the DM is filled with random numbers, 
>symmetrized, and diagonalized in order to find the displacement
>patterns. 
>When all modes have been computed, Symdynph_gq is called again
>on the true DM before the final diagonalization.
>
>The symmetrization consists essentially averaging over all
>rotated copies of the input DM. Where the rotations are those
>of the small group of q.
>The tricky thing is how to apply a rotation of the small group
>of q to the dynamical matrix. The way this is done in symdynph_gq
>is quite complicated but you can anyway understand the procedure
>by carefully inspecting the code. 
>
>I am not the author of the routine so it might be based on a reference
>which I am not aware of but I found quite interesting the 
>following ones:
>Maradudin, Rev. Mod. Phys. 40 p.1
>Hendrikse et. al. Computer Phys. Comm. 86 p.297
>
>	giovanni
>
>
>On Tue, 2003-04-29 at 05:55, xianghjun wrote:
>  
>
>>Dear all,
>>I have been reading the source code of pwscf 1.2.0.I don't know how
>>pwscf symmetrizes the
>>dynamic matrix using symmetry.
>>You are welcome to give me some hints or some reference.
>>Any suggestion would be appreciated.
>>
>>Best Regards.
>>xianghjun
>>
>>
>>_______________________________________________
>>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
>
>
>  
>





From giannozz at nest.sns.it  Tue Apr 29 18:36:37 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 29 Apr 2003 18:36:37 +0200
Subject: [Pw_forum] mpirun
In-Reply-To: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>
References: <Pine.GSO.4.10.10304281951350.12258-100000@titan.ipicyt.edu.mx>
Message-ID: <200304291836.37352.giannozz@nest.sns.it>

Hi

> -------------------------------------------------------
> It seems that [at least] one of processes that was started with mpirun
> did not invoke MPI_INIT before quitting (it is possible that more than one
> process did not invoke MPI_INIT -- mpirun was only notified of the first
> one, which was on node n0).
>
> mpirun can *only* be used with MPI programs (i.e., programs that
> invoke MPI_INIT and MPI_FINALIZE).  You can use the "lamexec" program
> to run non-MPI programs over the lambooted nodes.
> --------------------------------------------------------
>
> Any advices?

try to start the code without mpirun. If it starts and does not print
     Parallel version (MPI)
you have not compiled properly for the parallel case

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19



From felipe at titan.ipicyt.edu.mx  Tue Apr 29 19:25:55 2003
From: felipe at titan.ipicyt.edu.mx (FELIPE VALENCIA)
Date: Tue, 29 Apr 2003 12:25:55 -0500 (CDT)
Subject: [Pw_forum] mpirun
In-Reply-To: <200304291836.37352.giannozz@nest.sns.it>
Message-ID: <Pine.GSO.4.10.10304291216370.26199-100000@titan.ipicyt.edu.mx>


Thanks for your reply Paulo...

Well, I am little experienced with beowulf... but even so I can understand
I must compile the parallel version of the program in order to run it on
parallel :-))

I do compile the pararell version of the program.. I can run it in the
localhost (and in any other host via rsh) , but I cant make it run in
several nodes, nor even in a single node, using mpirun...


When I do, for example, 

#>grep MPI\_INIT pw.x
binary file matches,

but there seems to be no reference to MPI_FINALIZE

?may my built be wrong?


> > -------------------------------------------------------
> > It seems that [at least] one of processes that was started with mpirun
> > did not invoke MPI_INIT before quitting (it is possible that more than one
> > process did not invoke MPI_INIT -- mpirun was only notified of the first
> > one, which was on node n0).
> >
> > mpirun can *only* be used with MPI programs (i.e., programs that
> > invoke MPI_INIT and MPI_FINALIZE).  You can use the "lamexec" program
> > to run non-MPI programs over the lambooted nodes.
> > --------------------------------------------------------
> >
> > Any advices?
> 
> try to start the code without mpirun. If it starts and does not print
>      Parallel version (MPI)
> you have not compiled properly for the parallel case
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050509412
> Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
> I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



From eyvaz_isaev at yahoo.com  Tue Apr 29 22:29:42 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 29 Apr 2003 13:29:42 -0700 (PDT)
Subject: [Pw_forum] EPC
In-Reply-To: <Law9-F125skqedC8mOL00011380@hotmail.com>
Message-ID: <20030429202942.31116.qmail@web80511.mail.yahoo.com>

Dear Ma,

Thank you for your comments. Probably, my problem is
connected to the old code (concerning output files) I
am still using. I have commented the line reading
w2(nu), because I used output file dyn.qpoint to get
frequences which are given in THz.
But according to your message w2(nu) is in Ry**2.
Is there new output file for them (i.e. which file
contains w2(nu) in Ry**2 units)?

I tried some "degaussq" and good agreement with
\lambda averaged over the BZ was found for
degaussq=0.01, and for others they are quite
different. Sure, this looks a tricky and I am also not
sure about degaussq choice.

Besides, I am displeased very much getting featureless
alpha2F(w).

Regards,
Eyvaz.

--- ma Yanming <yanming_ma at hotmail.com> wrote:
> Dear Eyvaz
> 
> >I have to note that there is some disagreement
> between
> >units. Emax is given in THz, later omega is
> multiplied
> >by 3289.828 in order to convert it to Ry which
> results
> >in zero alpha2F. When I tried to divide both "e"
> and
> >"omega" by 3289.828, I got \lambda \approx 0.19.
> 
> I don't think there exist some mismatch between
> units in lambda.f
> 
> Emax is in THz unit. w2(nu) is in Ry**2. So omega is
> in THz as we know.
> It doesn't make sense to divide "e" and "omega" by
> 3289.828 if e, omega, 
> and degaussq are in THz unit. 
> 
> But one thing that I am not quite clear is how to
> choose degaussq and 
> ngaussq properly. If we choose the ones used in the
> EPC calculation, then 
> the results will be like ghost. If we can not choose
> those ones then this 
> will cause the problem that the choice for these
> values are not unique. For 
> the purpose of test, I tried to chose different
> degaussqs and ngaussqs to 
> get the Spectral function. The shape and smoothness
> of spectral function is 
> somehow different. This mean that at this moment
> PWSCF only can get the 
> estimated spectral function.  
> 
> Best Wishes!
> 
> Yanming Ma PhD
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada.
> 100 Sussex
> K1A 0R6
> 
> 
> 
> 
>
_________________________________________________________________
> ?????????????????????????????? MSN Hotmail?? 
> http://www.hotmail.com  
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


__________________________________
Do you Yahoo!?
The New Yahoo! Search - Faster. Easier. Bingo.
http://search.yahoo.com


From giannozz at nest.sns.it  Tue Apr 29 22:51:29 2003
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 29 Apr 2003 22:51:29 +0200
Subject: [Pw_forum] mpirun
In-Reply-To: <Pine.GSO.4.10.10304291216370.26199-100000@titan.ipicyt.edu.mx>
References: <Pine.GSO.4.10.10304291216370.26199-100000@titan.ipicyt.edu.mx>
Message-ID: <200304292251.29200.giannozz@nest.sns.it>

Hi

> Well, I am little experienced with beowulf... but even so I can understand
> I must compile the parallel version of the program in order to run it on
> parallel :-))

that's a good starting point :-)) The problem is that what you think you 
did may not correspond to what you actually did...

> I do compile the pararell version of the program.. I can run it in the
> localhost

does it print "Parallel version (MPI)" in the first lines of
output? have you already run parallel codes on this machine?
even a very simple code that just calls mpi_init, prints 
something, calls mpi_finalize, will do the job: use it as 
an example (main program is PW/pwscf.f90, mpi_init is
called in 'startup'). There are as many different mpi installations 
as Beowulf machine, and each one behaves differently from all 
others, apparently...

Paolo (not Paulo!) 



From yanming_ma at hotmail.com  Tue Apr 29 23:26:48 2003
From: yanming_ma at hotmail.com (ma Yanming)
Date: Wed, 30 Apr 2003 05:26:48 +0800
Subject: [Pw_forum] EPC
Message-ID: <Law9-F1234jyz8pKEoE000179b4@hotmail.com>

Dear Eyvaz


> I have commented the line reading
>w2(nu), because I used output file dyn.qpoint to get
>frequences which are given in THz.
>But according to your message w2(nu) is in Ry**2.
>Is there new output file for them (i.e. which file
>contains w2(nu) in Ry**2 units)?

 "w2(nu)" is not the same as "omega". In the file.dyn, the final output for 
phonon frequency is "omega" in THz unit. w2(nu) is a variable during the 
phonon code running. It is a square frequency in Ry**2 units. omega comes 
from w2(nu). 

If you comment out w2(nu),and read phonon frequency from file.dyn. then you 
also need comment out the following line in the lambda.f
omega=sqrt(w2(nu))*3289.828

Best Regards

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6






_________________________________________________________________
?????????????? MSN Messenger:  http://messenger.msn.com/cn  



From felipe at titan.ipicyt.edu.mx  Tue Apr 29 23:33:25 2003
From: felipe at titan.ipicyt.edu.mx (FELIPE VALENCIA)
Date: Tue, 29 Apr 2003 16:33:25 -0500 (CDT)
Subject: [Pw_forum] mpirun
In-Reply-To: <200304292251.29200.giannozz@nest.sns.it>
Message-ID: <Pine.GSO.4.10.10304291624440.4242-100000@titan.ipicyt.edu.mx>


> > Well, I am little experienced with beowulf... but even so I can understand
> > I must compile the parallel version of the program in order to run it on
> > parallel :-))
> 
> that's a good starting point :-)) The problem is that what you think you 
> did may not correspond to what you actually did...
Yes, I know... but this time I am almost sure about this point. At least I
am sure I compiled the paralell version of the program, but I am not sure
if I compiled it in the right way...

> > I do compile the pararell version of the program.. I can run it in the
> > localhost
> 
> does it print "Parallel version (MPI)" in the first lines of
> output? have you already run parallel codes on this machine?
> even a very simple code that just calls mpi_init, prints 
> something, calls mpi_finalize, will do the job: use it as 
> an example (main program is PW/pwscf.f90, mpi_init is
> called in 'startup'). There are as many different mpi installations 
> as Beowulf machine, and each one behaves differently from all 
> others, apparently...
> 

Yes it  prints "pararell version (MPI)"  . I have run the paralell version
of cpmd in the same cluster, althought the compilation steps were
performed by a wiser guy... Anywary, I will take a look at startup.f90
thanks again,
Felipe

> Paolo (not Paulo!) 
Sorry! I already noticed the mispelling, but it was too late...
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



From eyvaz_isaev at yahoo.com  Wed Apr 30 11:54:47 2003
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 30 Apr 2003 02:54:47 -0700 (PDT)
Subject: [Pw_forum] EPC
In-Reply-To: <Law9-F1234jyz8pKEoE000179b4@hotmail.com>
Message-ID: <20030430095447.42043.qmail@web80513.mail.yahoo.com>

Dear Ma,

Sure, it was commented. 

Regards,
Eyvaz


--- ma Yanming <yanming_ma at hotmail.com> wrote:
> 
> Dear Eyvaz
> 
> 
> > I have commented the line reading
> >w2(nu), because I used output file dyn.qpoint to
> get
> >frequences which are given in THz.
> >But according to your message w2(nu) is in Ry**2.
> >Is there new output file for them (i.e. which file
> >contains w2(nu) in Ry**2 units)?
> 
>  "w2(nu)" is not the same as "omega". In the
> file.dyn, the final output for 
> phonon frequency is "omega" in THz unit. w2(nu) is a
> variable during the 
> phonon code running. It is a square frequency in
> Ry**2 units. omega comes 
> from w2(nu). 
> 
> If you comment out w2(nu),and read phonon frequency
> from file.dyn. then you 
> also need comment out the following line in the
> lambda.f
> omega=sqrt(w2(nu))*3289.828
> 
> Best Regards
> 
> Yanming Ma PhD
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada.
> 100 Sussex
> K1A 0R6
> 
> 
> 
> 
> 
> 
>
_________________________________________________________________
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> 
> _______________________________________________
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From felipe at titan.ipicyt.edu.mx  Wed Apr 30 20:00:10 2003
From: felipe at titan.ipicyt.edu.mx (FELIPE VALENCIA)
Date: Wed, 30 Apr 2003 13:00:10 -0500 (CDT)
Subject: [Pw_forum] mpirun
In-Reply-To: <Pine.GSO.4.10.10304291624440.4242-100000@titan.ipicyt.edu.mx>
Message-ID: <Pine.GSO.4.10.10304301248510.22986-100000@titan.ipicyt.edu.mx>

Ok, I was making a gross mistake! pwscf was compiled using mpif90 wich
comes with the mpich package, and my shell resource scripts were
calling the mpirun from lam !!! So you can disregard my silly previous
questions...

Thanks for your attention,
Felipe

> > > Well, I am little experienced with beowulf... but even so I can understand
> > > I must compile the parallel version of the program in order to run it on
> > > parallel :-))
> > 
> > that's a good starting point :-)) The problem is that what you think you 
> > did may not correspond to what you actually did...
> Yes, I know... but this time I am almost sure about this point. At least I
> am sure I compiled the paralell version of the program, but I am not sure
> if I compiled it in the right way...
> 
> > > I do compile the pararell version of the program.. I can run it in the
> > > localhost
> > 
> > does it print "Parallel version (MPI)" in the first lines of
> > output? have you already run parallel codes on this machine?
> > even a very simple code that just calls mpi_init, prints 
> > something, calls mpi_finalize, will do the job: use it as 
> > an example (main program is PW/pwscf.f90, mpi_init is
> > called in 'startup'). There are as many different mpi installations 
> > as Beowulf machine, and each one behaves differently from all 
> > others, apparently...
> > 
> 
> Yes it  prints "pararell version (MPI)"  . I have run the paralell version
> of cpmd in the same cluster, althought the compilation steps were
> performed by a wiser guy... Anywary, I will take a look at startup.f90
> thanks again,
> Felipe
> 
> > Paolo (not Paulo!) 
> Sorry! I already noticed the mispelling, but it was too late...
> > 
> > _______________________________________________
> > 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
>