[Pw_forum] What happens at REALLY large ectuwfc?

[Brad Malone]

I happened to stumble upon something today that I thought was unusual.  The
problem is illustrated in a simple example: if you take the following basic
cubic Si input file and, say, the Si.pz-vbc.UPF pseudopotential from the QE
website and do a test for convergence with respect to ectutwfc.

If we look at the 4 bands that are calculated we see the following results:

At ecutwfc=40 Ry:   -5.1740   7.0370   7.0370   7.0370
ecutwfc=100Ry:   -5.1746   7.0369   7.0369   7.0369
ecutwfc=200Ry:-5.1746   7.0369   7.0369   7.0369
Now try
   ecutwfc=2000Ry:   -5.2862   6.9066   6.9066  10.2399

Now why do the values change? If I look at the output file for the 2000 Ry
case I see that there is a negative starting charge:

Initial potential from superposition of free atoms
 Check: negative starting charge=   -0.057614

But still, why is this? The usual answer for a negative starting charge is
to increase the wavefunction cutoff, although I suspect that's not the
problem in this case.

So besides the using of a 2000 Ry cutoff for silicon, what else is wrong
here?

Best,
Brad
UC Berkeley



   prefix = 'si'
   calculation = 'scf'
   restart_mode = 'from_scratch'
   wf_collect = .false.
   tstress = .true.
   tprnfor = .true.
   outdir = './'
   wfcdir = './'
   pseudo_dir = './'
/

   ibrav = 0
   celldm(1) = 10.2612
   nat = 2
   ntyp = 1
   nbnd = 4
   ecutwfc = 2000.0
/

   electron_maxstep = 100
   conv_thr = 1.0d-10
   mixing_beta = 0.7
   diago_full_acc = .true.
/
CELL_PARAMETERS cubic
  0.0  0.5  0.5
  0.5  0.0  0.5
  0.5  0.5  0.0
ATOMIC_SPECIES
  Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
  Si  -0.12500  -0.12500  -0.12500
  Si  0.12500  0.12500  0.12500
K_POINTS automatic
1 1 1 0 0 0
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100122/728285a7/attachment.htm
 

[Pw_forum] Joining PWSCF development

[Andrea Ferretti]

Hi Norbert,

I do not know if this is relevant to your work, but you 
may want to have a look at the QExml lib ( ~espresso/PP/qexml.f90 ), 
which is meant to provide general purpose tools to read the xml-like 
datafiles written by QE (which include massive wfc data when wf_collect 
is set to .TRUE.)

Hope this helps
Andrea

>
>   Hello everybody!
>
>   I have just taken on a new project at the University College London with
>   Dario Alf? and Mike Gillan. Part of my task will be the development of
>   an improved wave function export from PWSCF to CASINO. I have already
>   reworked the pw2casino tool included with quantum-espresso. Ultimately,
>   I plan to include part of this tool into the PWSCF code itself, so that
>   CASINO wave functions can be written on-the-fly during an MD run.
>
>   I am very happy that Q-E is an Open Source project and plan to
>   contribute back all the improvements that I make to the code. The change
>   to the PWSCF code will be minimal -- just a few options, an optional
>   function call in the MD loop and an additional file in PW/ containing
>   the core routine of pw2casino.
>
>   See you around!
>   Norbert Nemec
>

-- 
Andrea Ferretti
MIT, Dept Material Science & Engineering
bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA-02139
Tel: +1 617-458-0222;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

[Pw_forum] Parallel Installation Error

[Ngoc Linh Nguyen]

Dear Masoud Nahali,
The problem could come from Fortran 77 compiler.
You say that the Intel Compilers (version 11) included ifort, icc ... 
has been installed, so let try compiling without specifying "F77=mpif77 
CC=mpicc".
I think the compilation will automatically understand F77=ifort and CC=icc

Good luck,

NNLinh

Masoud Nahali wrote:
> Dear Quantum Espresso Users
>
> I had installed Quantum Espresso previously on my AMD (3 core) 
> parallel. but Now I get an error !!
> I have installed Intel Compilers (version 11) included fort, icc, 
> icpc, and Math Kernel; and parallelized them by lam successfully.
> my operating system is SUSE 11 (64 bit,Enterprise). Also mpif77 and 
> mpicc work well on my 3 core AMD.
>
> but error: Fortran 77 compiler cannot create executables !!
>
> linux-4koa:~/Install/QSPRESSO4.1.2/espresso-4.1.2 # ./configure 
> MPIF90=mpif77 F77=mpif77 CC=mpicc --enable-parallel
> checking build system type... x86_64-unknown-linux-gnu
> checking architecture... x86_64
> checking for ifort... ifort
> checking for Fortran 77 compiler default output file name... 
> configure: error: Fortran 77 compiler cannot create executables
> See `config.log' for more details.
>
>
> with and without --enable-parallel I saw the same error. anyhow it is 
> amazing that I had installed parallel Quantum Espresso on this AMD and 
> using
> CentOS5.4 (64 bit) as the Operating system.
>
> I appreciate so much if you help me. Many thanks
>
> Best Wishes
> Masoud Nahali
> Physical Chemistry
> SUT
>
> 
> Windows Live: Make it easier for your friends to see what you?re up to 
> on Facebook. 
> 
>  
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

[Pw_forum] Parallel Installation Error

[Masoud Nahali]

Dear Quantum Espresso Users

I had installed Quantum Espresso previously on my AMD (3 core) parallel. but 
Now I get an error !!
I have installed Intel Compilers (version 11) included fort, icc, icpc, and 
Math Kernel; and parallelized them by lam successfully. 
my operating system is SUSE 11 (64 bit,Enterprise). Also mpif77 and mpicc work 
well on my 3 core AMD. 

but  error: Fortran 77 compiler cannot create executables  !!

linux-4koa:~/Install/QSPRESSO4.1.2/espresso-4.1.2 # ./configure MPIF90=mpif77 
F77=mpif77 CC=mpicc --enable-parallel
checking build system type... x86_64-unknown-linux-gnu
checking architecture... x86_64
checking for ifort... ifort
checking for Fortran 77 compiler default output file name... configure: error: 
Fortran 77 compiler cannot create executables
See `config.log' for more details.


with and without --enable-parallel I saw the same error. anyhow it is amazing 
that I had installed parallel Quantum Espresso on this AMD and using 
CentOS5.4 (64 bit) as the Operating system.

I appreciate so much if you help me. Many thanks

Best Wishes
Masoud Nahali
Physical Chemistry
SUT
  
_
Windows Live: Make it easier for your friends to see what you?re up to on 
Facebook.
http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_2:092009
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100122/97765b86/attachment.htm
 

[Pw_forum] Joining PWSCF development

[Stefano Baroni]

Welcome Norbert. We look forward to hearing back from you and to work with you 
- SB

On Jan 21, 2010, at 12:33 PM, Norbert Nemec wrote:

> Hello everybody!
> 
> I have just taken on a new project at the University College London with 
> Dario Alf? and Mike Gillan. Part of my task will be the development of 
> an improved wave function export from PWSCF to CASINO. I have already 
> reworked the pw2casino tool included with quantum-espresso. Ultimately, 
> I plan to include part of this tool into the PWSCF code itself, so that 
> CASINO wave functions can be written on-the-fly during an MD run.
> 
> I am very happy that Q-E is an Open Source project and plan to 
> contribute back all the improvements that I make to the code. The change 
> to the PWSCF code will be minimal -- just a few options, an optional 
> function call in the MD loop and an additional file in PW/ containing 
> the core routine of pw2casino.
> 
> See you around!
> Norbert Nemec
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni 
(skype)

La morale est une logique de l'action comme la logique est une morale de la 
pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100122/fd351669/attachment.htm