[Pw_forum] Cr GGA potential is underestimating the cohesive energy.

2009-10-21 Thread udayagiri sai babu
Thank you dear Paolo for the reference you provided me.

On Sat, Oct 17, 2009 at 4:07 PM, Paolo Giannozzi wrote:

>
> On Oct 17, 2009, at 11:31 , udayagiri sai babu wrote:
>
> > I am calculated the cohesive energy of Cr using the pseudopotential
> > Cr.pbe-sp-van.UPF. I got is 3.63 ev/atom as the cohesive energy
> > where as the experimental value is 4.1 ev/atom. As i know the GGA
> > pseudopotential should overestimate the cohesive energy value
>
> should it? LDA overestimates, GGA not necessarily so.
>
> The cohesive energy of Cr has been already calculated by many authors,
> for sure. You may want to have a look at what other people have done
> before you. For instance, here:
> http://dare.ubvu.vu.nl/bitstream/1871/9949/1/B4.pdf
> (found in 5' of google search). They get 3.58eV for Becke-Perdew,
> 3.80eV for Perdew-Wang. So 3.63eV for PBE after all is not that bad.
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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[Pw_forum] Problem on compiling pwscf

2009-10-21 Thread JAY
 $(F90FLAGS) -c $<
>> # if explicit preprocessing by the C preprocessor is needed, use:
>> # $(CPP) $(CPPFLAGS) $< -o $*.F90
>> #$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
>> # remember the tabulator in the first column !!!
>>
>> .f90.o:
>>   $(MPIF90) $(F90FLAGS) -c $<
>>
>> # .f.o and .c.o: do not modify
>>
>> .f.o:
>>   $(F77) $(FFLAGS) -c $<
>>
>> .c.o:
>>   $(CC) $(CFLAGS)  -c $<
>>
>>
>> # DFLAGS  = precompilation options (possible arguments to -D and -U)
>> #   used by the C compiler and preprocessor
>> # FDFLAGS = as DFLAGS, for the f90 compiler
>> # See include/defs.h.README for a list of options and their meaning
>> # With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
>> # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
>>
>> DFLAGS =  -D__GFORTRAN -D__FFTW
>> FDFLAGS= $(DFLAGS)
>>
>> # IFLAGS = how to locate directories where files to be included are
>> # In most cases, IFLAGS = -I../include
>>
>> IFLAGS = -I../include
>>
>> # MODFLAGS = flag used by f90 compiler to locate modules
>> # You need to search for modules in ./, in ../iotk/src, in ../Modules
>> # Some applications also need modules in ../PW and ../PH
>>
>> MODFLAGS   = -I./  -I../Modules  -I../iotk/src \
>>-I../PW  -I../PH  -I../EE -I../GIPAW
>>
>> # Compilers: fortran-90, fortran-77, C
>> # If a parallel compilation is desired, MPIF90 should be a fortran-90
>> # compiler that produces executables for parallel execution using MPI
>> # (such as for instance mpif90, mpf90, mpxlf90,...);
>> # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
>> # If you have a parallel machine but no suitable candidate for MPIF90,
>> # try to specify the directory containing "mpif.h" in IFLAGS
>> # and to specify the location of MPI libraries in MPI_LIBS
>>
>> MPIF90 = mpif90
>> #F90   = gfortran
>> CC = pgcc
>> F77= pgf77
>>
>> # C preprocessor and preprocessing flags - for explicit preprocessing,
>> # if needed (see the compilation rules above)
>> # preprocessing flags must include DFLAGS and IFLAGS
>>
>> CPP= cpp
>> CPPFLAGS   = -P -traditional $(DFLAGS) $(IFLAGS)
>>
>> # compiler flags: C, F90, F77
>> # C flags must include DFLAGS and IFLAGS
>> # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
>> syntax
>>
>> CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
>> #F90FLAGS   = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
>> F90FLAGS = $(FFLAGS) -Mfree -Mx,119,0x20 $(FDFLAGS) $(IFLAGS)
>> $(MODFLAGS)
>> #F90FLAGS   = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(IFLAGS)
>> $(MODFLAGS)
>> #FFLAGS = -O3
>> FFLAGS = -O2 -fast -r8
>>
>> # compiler flags without optimization for fortran-77
>> # the latter is NEEDED to properly compile dlamch.f, used by lapack
>>
>> FFLAGS_NOOPT = -O0 -Mx,119,0x20
>> #FFLAGS_NOOPT   = -O0
>>
>> # Linker, linker-specific flags (if any)
>> # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
>>
>> LD = mpif90
>> LDFLAGS=
>> LD_LIBS=
>>
>> # External Libraries (if any) : blas, lapack, fft, MPI
>>
>> # If you have nothing better, use the local copy : ../flib/blas.a
>>
>> #BLAS_LIBS  =/home/jy/espresso/lapack-3.2.1
>> BLAS_LIBS  = /home/jy/espresso/libs/libfftw3.a
>>
>> # The following lapack libraries will be available in flib/ :
>> # ../flib/lapack.a : contains all needed routines
>> # ../flib/lapack_atlas.a: only routines not present in the Atlas library
>> # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
>> # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
>>
>> LAPACK_LIBS= /home/jy/espresso/lapack-3.2.1/lapack_LINUX.a
>>
>> # nothing needed here if the the internal copy of FFTW is compiled
>> # (needs -D__FFTW in DFLAGS)
>>
>> #FFT_LIBS   =/home/jy/espresso/fftw-3.2.2/lib
>> FFT_LIBS   = /home/jy/espresso/libs/libfftw3.a
>>
>> # For parallel execution, the correct path to MPI libraries must
>> # be specified in MPI_LIBS (except for IBM if you use mpxlf)
>>
>> MPI_LIBS   =/opt/mpich-1.2.5.2/lib -lmpich
>> #MPI_LIBS   = /opt/mpich1.2.5.2/lib/libpmpich.a -lmpich
>>
>> IBM-specific: MASS libraries, if available and if -D__MASS is defined in
>> FDFLAGS

[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread marsa...@democritos.it
Dear all, I also find big i-o problems on sp6 (running GW) in 
particular when handling big files ... sometimes it works sometimes it 
does not work! HPC ;-)

Layla

Quoting Ari P Seitsonen :

>
> Dear Lorenzo et al,
>
>   I can confirm that I also manage to run exactly the same system on a
> Linux cluster (ifort 10.*, MKL) that caused the problem on the IBM Power6.
> Unfortunately the latter is the only machine where I could run the
> biig system... Well, I'll think of something. Thanks to all for the
> support!!
>
> Greetings,
>
>apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
> On Wed, 21 Oct 2009, Lorenzo Paulatto wrote:
>
>> In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh
>>  ha scritto:
>>> the i/o errors on sp6 is most probably due to the problem in the
>>> $CINECA_SCRATCH area.
>>> In fact I'm also getting input output errors there and I think many other
>>> people are also getting it.
>>
>> Yep, I suspected it. They started after some maintenance last month, so
>> I'm hoping they will disappear sooner or later.
>>
>> We're really going off-topic now, but I wished to post this, to reassure
>> other users who may be clueless and frustrated. Thank you for confirming.
>>
>> cheers
>>
>>
>> --
>> Lorenzo Paulatto
>> SISSA  &  DEMOCRITOS (Trieste)
>> phone: +39 040 3787 511
>> skype: paulatz
>> www:   http://people.sissa.it/~paulatto/
>>
>> *** save italian brains ***
>>  http://saveitalianbrains.wordpress.com/
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
> ___
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[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread Ari P Seitsonen

Dear Lorenzo et al,

   I can confirm that I also manage to run exactly the same system on a 
Linux cluster (ifort 10.*, MKL) that caused the problem on the IBM Power6. 
Unfortunately the latter is the only machine where I could run the 
biig system... Well, I'll think of something. Thanks to all for the 
support!!

 Greetings,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935

On Wed, 21 Oct 2009, Lorenzo Paulatto wrote:

> In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh
>  ha scritto:
>> the i/o errors on sp6 is most probably due to the problem in the
>> $CINECA_SCRATCH area.
>> In fact I'm also getting input output errors there and I think many other
>> people are also getting it.
>
> Yep, I suspected it. They started after some maintenance last month, so
> I'm hoping they will disappear sooner or later.
>
> We're really going off-topic now, but I wished to post this, to reassure
> other users who may be clueless and frustrated. Thank you for confirming.
>
> cheers
>
>
> -- 
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread Lorenzo Paulatto
In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh  
 ha scritto:
> the i/o errors on sp6 is most probably due to the problem in the
> $CINECA_SCRATCH area.
> In fact I'm also getting input output errors there and I think many other
> people are also getting it.

Yep, I suspected it. They started after some maintenance last month, so  
I'm hoping they will disappear sooner or later.

We're really going off-topic now, but I wished to post this, to reassure  
other users who may be clueless and frustrated. Thank you for confirming.

cheers


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

 *** save italian brains ***
  http://saveitalianbrains.wordpress.com/


[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread Prasenjit Ghosh
>
> I'm having tons of i/o errors on sp6 too, I suspect it may have something
> to do with the specific filesystem used, but couldn't get reproducible
> fails so far.
>
>
Lorenzo,

the i/o errors on sp6 is most probably due to the problem in the
$CINECA_SCRATCH area.
In fact I'm also getting input output errors there and I think many other
people are also getting it.

Prasenjit

-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
 +39 3807528672 (M)
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[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread Lorenzo Paulatto
In data 21 ottobre 2009 alle ore 09:31:01, Ari P Seitsonen  
 ha scritto:
> 25  RECL= specifier omitted on an OPEN statement for a direct file.
>
> But I don't see where RECL's would be used for the XML files...

It would go in iotk/src/iotk_tool.spp.
I'm having tons of i/o errors on sp6 too, I suspect it may have something  
to do with the specific filesystem used, but couldn't get reproducible  
fails so far.

cheers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

 *** save italian brains ***
  http://saveitalianbrains.wordpress.com/


[Pw_forum] lelfield

2009-10-21 Thread Lorenzo Paulatto
In data 21 ottobre 2009 alle ore 10:41:33, Jiri Houska
 ha scritto:

> Dear Lorenzo,
> thanks for the answer. The relaxation is from scratch (not restarted),  
> QE 4.0.3, running on cluster consisting of quadcore Xeon E5472 (3 GHz,  
> 12 MB cache), happened for both (1) fixed occupations [used originally  
> for material with a band gap] and (2) cold smearing.


Dear Jiri,
what happened in both cases? The i/o error or the algebra error?
As far as I know, the Berry-phase method does not work with pools (for
implementation reasons), also I'm not quite sure it works with smearing,
and with metals in general (I think the theory only applies to insulators).

The davcio error you have experienced may happen if you restart a
calculation with a different number of pools. On the other hand, the zgefa
error may be caused by dipfield+smearing or dipfield+pools.

You could check if one of the aforementioned conditions is verified in
your setup.

cheers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

   *** save italian brains ***
http://saveitalianbrains.wordpress.com/


[Pw_forum] Problem on compiling pwscf

2009-10-21 Thread Lorenzo Paulatto
In data 21 ottobre 2009 alle ore 13:45:30, JAY  ha  
scritto:
> Thank you for the reply. I tried to understand the makefile of pwscf, but
> due to the lack of my knowledge, I am not able to find what should do. I
> typed ./configure in the source directory, it reports that the Fortran 77
> compiler cannot create executables. I will check what's wrong with the
> Fortran compiler.

We are not able to understand what you should do either: your are sending  
contradicting emails. Let's try to recap what you've tried so far:

1. you run ./configure and it said it could not find a working f77  
compiler, which means you could not create a make.sys whatsoever

2. you have a make.sys prepared for gfortran (GNU fortran compiler) in  
which you have simply replaced gfortran with mpif90, and added the  
location of mpich to MPI_LIBS.
This make.sys will never work, as several additional switches are required  
to compile the parallel code.

3. where was the original make.sys coming from?

4. are you sure that mpif90 is actually belonging to the installation of  
mpich that is situated in /opt/mpich-1.2.5.2/? System administrators love  
to install many different versions of the same or equivalent libraries,  
often only one of them is actually working.

5. maybe the system you are using is module-based, you should really read  
the system documentation. Or, at the *very* least, type the command  
"module avail" and report the result...


cheers


P.S. please provide your full name+surname and affiliation, this is an  
informal mailing list, but we like to know who we're talking to.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

 *** save italian brains ***
  http://saveitalianbrains.wordpress.com/


[Pw_forum] Left and right going Bloch's states from PWCOND

2009-10-21 Thread Manoj Srivastava
Dear All, 
 I am trying to figure out the left and right going Bloch's states in the
lead from PWCOND. For a given (kx,ky)and energy we get kz. The code only
prints out Bloch's state moving in one direction. eg. in one of the
calculation- 
k//=(0.375,-0.375)
 Nchannels of the left tip =1
k1(2pi/a)k2(2pi/a)   E-Ef (eV)

   0.3157801   0.000   0.000

Now if I want Bloch's state moving in right as well as left direction, I
can go to kbloch.f90 subroutine, and print out all the eigen values of
AX=exp(ikd)BX, and out of those the ones with real solution would be our
Bloch's state, so I get for each channel two solutions- 
 kval (-0.275409421993275,1.823688001395235E-010)
 kval (0.315780119742506,-3.611201785292708E-012)

To figure out the direction, I can calculate current associated with these
Bloch's sate and if the current is +ive it is right moving , and if '-'ive
its left moving Bloch's state. I can print out current from jbloch.f90
subroutine which are - 
 current eigenvalue -1.86502143831863  1.59149029314457

So, clearly the first state with kval=-0.2754094 is left moving and the
other one right moving. Upto here its clear to me how to identify left and
right moving states.

I get confused when for a given (kx,ky,E), I have more than one Bloch'
state. In another calculation where i get multiple Bloch's state- 
 Nchannels of the left tip =5
k1(2pi/a)k2(2pi/a)   E-Ef (eV)

  -0.0746301   0.000   0.000
   0.1205527   0.000   0.000
   0.3112908   0.000   0.000
   0.4200218   0.000   0.000
  -0.4935150   0.000   0.000

so i did the same trick i did above to first print out kz and then
current, which gives me - 
 kval (-0.420023481074359,1.979595081419732E-010)(call it a)
 kval (0.420023367986768,2.500979698670295E-011)  (b)
 kval (-0.306507431678779,-1.236804629184431E-011)(c)
 kval (-0.125376071175573,-6.134512510438736E-011)(d)
 kval (-7.945001124706894E-002,6.683546930037856E-011)(e)
 kval (0.106554601758169,-6.427946951285107E-011) (f)
 kval (8.866867725358024E-002,8.342250371574646E-011) (g)
 kval (0.32514672671,1.260810749228185E-011)  (h)
 kval (-0.488725859521576,1.769197678346003E-010) (i)
 kval (0.479509832763231,1.765499400037283E-010)  (j)

current eigenvalue  -9.31389492882581   -1.24296522993488
  -1.21324078359658   -1.11950286753963   -1.08166842367443
   1.081874821648641.119731465842631.21295295042188
   1.242800315349409.313897787790

So, the first 5 are left moving and rest are right moving. But I dont know
the pairs. for example for left moving state a, what is the corresponding
right moving state whether its f or g ... j ?

Any help would be appreciated. 

Regards, 
Manoj Srivastava
University of Florida, Gainesville. 



[Pw_forum] lelfield

2009-10-21 Thread Paolo Giannozzi
Did you read examples/example31/README ?

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


[Pw_forum] lelfield

2009-10-21 Thread Jiri Houska
Dear Lorenzo,
thanks for the answer. The relaxation is from scratch (not restarted),  
QE 4.0.3, running on cluster consisting of quadcore Xeon E5472 (3 GHz,  
12 MB cache), happened for both (1) fixed occupations [used originally  
for material with a band gap] and (2) cold smearing.
Thanks for now,
Jiri


Quoting Lorenzo Paulatto :

> In data 21 ottobre 2009 alle ore 10:17:34, Jiri Houska
>  ha scritto:
>> I have
>> permissions and disc quota, the only thing which changed are the 5
>> lines above.
>
> Dear Jiri,
> the information you provide is clearly not enough to give you any
> advice... but I can ask you a couple of questions:
> 1) after adding the electric field via Berry-phase did you restarted the
> calculation from scratch?
> 2) which hardware are you using?
> 3) which version of QE are you using?
> 4) are you using any kind of smearing for occupations?
>
> cheers
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
>  *** save italian brains ***
>   http://saveitalianbrains.wordpress.com/
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>





[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread Paolo Giannozzi
Ari P Seitsonen wrote:

>Maybe some one can help (us) more.

unlikely. As I mentioned yesterday (and many more times),
problems in restart are difficult to pinpoint, unless you
have access to the specific case and the specific machine
where this happens. As a starting point, one should try to
answer these two basic questions:
- is the problem reproducible on another machine ?
- is the problem reproducible with different data
(if possible, leading to a quick execution) ?
Then one can try to answer some less basic questions:
- where in the code does the problem arise?
- under which exact circumstances does the problem arise?
Then it becomes maybe not easy, but at least possible, to
find a solution.

By the way: there is a bug-tracking facility (very buggy,
by the way) on qe-forge. It can be used to file bug reports.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


[Pw_forum] lelfield

2009-10-21 Thread Lorenzo Paulatto
In data 21 ottobre 2009 alle ore 10:17:34, Jiri Houska  
 ha scritto:
> I have
> permissions and disc quota, the only thing which changed are the 5
> lines above.

Dear Jiri,
the information you provide is clearly not enough to give you any  
advice... but I can ask you a couple of questions:
1) after adding the electric field via Berry-phase did you restarted the  
calculation from scratch?
2) which hardware are you using?
3) which version of QE are you using?
4) are you using any kind of smearing for occupations?

cheers


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

 *** save italian brains ***
  http://saveitalianbrains.wordpress.com/


[Pw_forum] lelfield

2009-10-21 Thread Jiri Houska
Dear users,
(1) I successfully performed a relax calculation (gamma point only) on
a 64-atom amorphous system.

(2) After introducing an electric field:

lelfield=.true.,
gdir=1,
nppstr=1,
nberrycyc=1,
...
efield=0.0001,

(same directory, from scratch), I experienced the famous problem "
from davcio : error # 10 error while reading from file". Yes, I now
that it has been posted many times but for my life I do not see a
solution in the answers: the problem is reproducible, I have
permissions and disc quota, the only thing which changed are the 5
lines above.

When trying " disk_io='low' ", the error changed from davcio to " from
h_epsi_her : error #256 error in zgefa "

Thanks for an advice,
Jiri Houska
University of West Bohemia, Czech Republic



[Pw_forum] GIPAW pseudopotentials

2009-10-21 Thread Lorenzo Paulatto
In data 20 ottobre 2009 alle ore 18:29:49, Pallister, Peter  
 ha scritto:
> http://www-int.impmc.upmc.fr/~software/gipaw/, these discontinuities are  
> normal or expected?

They are totally normal. Atomic wavefunction computed at an energy  
different from the eigenvalue are unbound, unnormalizable states. The  
point at about 15 bohr where you see the discontinuity is just the end of  
the radial grid. Taking the grid further away introduces huge rounding  
errors when computing integrals.


>  - two of the Mg atoms overlap
> I am sure the crystal parameters used are accurate so it must be a  
> problem with the pseudopotential?


No, it is indeed a problem with your atomic positions! If you are using a  
recent enough version of QE (and you should) it does not only tell you  
that two atoms overlaps, but also which ones, e.g.

  %%
  from check_atoms : error # 1
  atoms #   1 and #   2 overlap!
  %%

For the rest, your ld1 input looks ok to me, I think you may have to add  
more projectors to have meaningful GIPAW data, but I'm no expert in that  
specific field.

cheers


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Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
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[Pw_forum] "cannot open xml_recover file for writing"

2009-10-21 Thread Ari P Seitsonen

Dear Shu Xu, Paolo et al,

   I have had exactly the same problem in my own system, with the message

%%
  from ph_writefile  : error #25
  cannot open xml_recover file for writing
%%

when using v4.1 or v4.1.1, and a core dump when using the CVS version of 
Monday. The machine I'm running on is an IBM Power6, with xlf compiler 
(I tried both versions 12.1 and 11.1 of xlf), and if I read the correct 
location in the reference manual of XLF Fortran, the error code 25 would 
correspond to

25  RECL= specifier omitted on an OPEN statement for a direct file.

But I don't see where RECL's would be used for the XML files...

   Maybe some one can help (us) more. The job worked fine if it was given 
more time so that it could finish without a need for 'recover'.

 Greetings,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935

On Tue, 20 Oct 2009, Paolo Giannozzi wrote:

> shu xu wrote:
>
>>  from ph_writefile  : error #37
>>  cannot open xml_recover file for writing
>
> it is hard to say what happened, since restarting from
> interrupted calculations may go wrong in many ways and for
> many reasons (in addition to possible bugs). The message
> itself means that either the file wasn't there, or it
> wasn't writable.
>
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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