Re: [Pw_forum] Relaxation error with force=NAN in PWSCF v.5.0.2 (svn rev. 9656)

2015-03-28 Thread Mehmet Topsakal 
I had this problem.
Cray compiler on BlueWaters system was generating NaN forces with LDA+U
calculations.

I switched to gnu compiler and problem was solved.

On Mon, Feb 23, 2015 at 10:44 AM, Giuseppe Romano  wrote:

> Hi Leo,
>
> have you fixed that problem (NaN forces)? I am having the same issue with
> Germanene.
>
> Thanks,
>
> Giuseppe
>
> On Tue, Jan 14, 2014 at 12:38 PM, Ning Shen  wrote:
>
>> Hi, PWSCF maters,
>>
>> I am running a test job with Germanane. The lattice information is from
>> http://pubs.acs.org/doi/abs/10.1021/nn4009406 and I create a supercell
>> with it.
>>
>> I have tested with unitcell which works fine with attached input file
>>
>>  but has problem with supcercell with attached input and output for
>> details.
>>
>> Simply speaking, force is Nan while ends properly with converged
>> optimization
>>
>>  negative rho (up, down):  0.823E+00 0.000E+00
>>  atom1 type  1   force =NaN   NaN
>> NaN
>>  atom2 type  2   force =NaN   NaN
>> NaN
>>  atom3 type  1   force =NaN   NaN
>> NaN
>>  atom4 type  2   force =NaN   NaN
>> NaN
>>  atom5 type  1   force =NaN   NaN
>> NaN
>>  atom6 type  2   force =NaN   NaN
>> NaN
>>  atom7 type  1   force =NaN   NaN
>> NaN
>>  atom8 type  2   force =NaN   NaN
>> NaN
>>  atom9 type  1   force =NaN   NaN
>> NaN
>>  atom   10 type  2   force =NaN   NaN
>> NaN
>>  atom   11 type  1   force =NaN   NaN
>> NaN
>> ...
>>  atom   63 type  1   force =NaN   NaN
>> NaN
>>  atom   64 type  2   force =NaN   NaN
>> NaN
>>
>>  Total force =  NaN Total SCF correction = 0.74
>>
>>  BFGS Geometry Optimization
>>
>>  bfgs converged in   1 scf cycles and   0 bfgs steps
>>  (criteria: energy < 0.10E-05, force < 0.40E-03)
>>
>>  End of BFGS Geometry Optimization
>>
>> The software info is :  Program PWSCF v.5.0.2 (svn rev. 9656)
>> hardware is : Intel node system (https://www.xsede.org/tacc-stampede
>>
>> I have tested with more k point, like 10 10 1
>> or add nosym=true to input file but still the same error.
>>
>> Can you please help me to see what went wrong?
>>
>> Many thanks
>>
>> Leo
>>
>>
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>
>
>
>
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-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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Re: [Pw_forum] Pw_forum Digest, Vol 92, Issue 16

2015-03-28 Thread Mahmoud Hammouri 
I did what you mention but this is the error I got:

make: *** No rule to make target `@mp_world@', needed by `gww.o'.  Stop.


>> I'm trying to compile GWW, but I'm facing problems. I followed the
>> steps mention at http://www.gwl-code.org but it did not work.

>download the GWW package:
>http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
>unpack it into the espresso/ directory, "make gwl"

>P.



Mahmoud


From: pw_forum-boun...@pwscf.org  on behalf of 
pw_forum-requ...@pwscf.org 
Sent: Tuesday, March 17, 2015 11:00 AM
To: pw_forum@pwscf.org
Subject: Pw_forum Digest, Vol 92, Issue 16

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Today's Topics:

   1. Input file for NaCl molecule in Quantum espresso (Saisudhakar)
   2. Re: occupations=tedrahedra (Paolo Giannozzi)
   3. Re: problem with GWW (Paolo Giannozzi)
   4. Calculation of celldom1and celldom3 of TaB2 (tomy tunde)
   5. error when running Bands.x (Saikat Chakraborty)
   6. Re: error when running Bands.x (Giovanni Cantele)
   7. Re: error when running Bands.x (Saikat Chakraborty)


--

Message: 1
Date: Mon, 16 Mar 2015 16:39:54 +0530
From: Saisudhakar 
Subject: [Pw_forum] Input file for NaCl molecule in Quantum espresso
To: pw_forum@pwscf.org
Message-ID:

Content-Type: text/plain; charset="utf-8"

Hi,

I am new to Quantum espresso program. I want to calculate the band
structure calculation for NaCl molecule. Please let me know how to generate
input file for it.


Thanking you
Saisudhakar
BITS-Pilani Hyderabad Campus
India-500078
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Message: 2
Date: Mon, 16 Mar 2015 15:45:25 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] occupations=tedrahedra
To: PWSCF Forum 
Message-ID: <1426517125.28389.9.ca...@fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Mon, 2015-03-16 at 11:34 +0100, Ludwig, Stephan wrote:

> I read it is suggested to use the option "occupations=tedrahedra"
> and "nosym=.true."

"occupations=tedrahedra", yes; "nosym=.true." is (sometimes) used
for other purposes. If you don't understand it, don't use it.

> in order to calculate DOS. Do I have to use these options just in the
> nscf-run or also in the scf-rund?

in the nscf run only. You shouldn't perform structural optimization
with tetrahedra.

> And by the way I have difficulties to understand what these options
> mean. All I understand is that tedrahedra inhibits that I miss some
> singularities in DOS. But I do not understand how it works.

see P. E. Bloechl et al, PRB49, 16223 (1994)

Paolo

>
>
> Can anybody help me to improve my comrehension?
>
>
>
> Thanks and regards
>
>
>
> Stephan Ludwig
>
>
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--
 Paolo Giannozzi, Dept. Chemistry,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222



--

Message: 3
Date: Mon, 16 Mar 2015 15:51:10 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] problem with GWW
To: PWSCF Forum 
Message-ID: <1426517470.28389.12.ca...@fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Sun, 2015-03-15 at 05:43 +, Mahmoud Hammouri wrote:

> I'm trying to compile GWW, but I'm facing problems. I followed the
> steps mention at http://www.gwl-code.org but it did not work.

download the GWW package:
http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
unpack it into the espresso/ directory, "make gwl"

P.

> ?
>
>
> Any suggestions please.
>
>
>
>
> Thank you in advance!
>
>
>
> Mahmoud
>
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--
 Paolo Giannozzi, Dept. Chemistry,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222



--

Message: 4
Date: Mon, 16 Mar 2015 23:55:40 -0700
From: tomy tunde 
Subject: [Pw_forum]

[Pw_forum] From: wils...@gmail.com

2015-03-28 Thread wils...@gmail.com 

Hi pw



http://www.impression-etiquettes-adhesives.com/translate.php?various=qfckwxf68hz7rf7rvqz



wils...@gmail.com

Sent from my iPhone

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Re: [Pw_forum] Trouble with the Fe PBE PAW functional. (Joshua Davis)

2015-03-28 Thread Giovani Faccin 
Hi Joshua,

I've not worked before with PAW calculations, so the hint should be useful
unless the PAW calculation has some specificity that I'm not aware of.

If your system is periodic and consists of a small supercell you should use
many K points to converge the calculation. The K_POINTS (gamma) parameter
is used for isolated, non-periodic systems, like a molecule in vacuum.

So maybe you should test this convergence against an increasing number of
K-points, possibly up to 20x20x20 or similar, until convergence in total
energy is achieved. This convergence is as important in standard, periodic
crystal calculations, as is the cutoff convergence.

Regards,

Giovani M. Faccin
UFGD / Brazil




2015-03-28 7:00 GMT-04:00 :

> Send Pw_forum mailing list submissions to
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> or, via email, send a message with subject or body 'help' to
> pw_forum-requ...@pwscf.org
>
> You can reach the person managing the list at
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
> Today's Topics:
>
>1. Fwd: Gaussian/Lorentzian broadening (Amin Torabi)
>2. Trouble with the Fe PBE PAW functional. (Joshua Davis)
>3. Re: problem with fatbands (Mohammad Sandoghchi)
>4. Re: Gaussian/Lorentzian broadening (Claudio A. Perottoni)
>5. Re: Trouble with the Fe PBE PAW functional. (Ari P Seitsonen)
>
>
> -- Mensagem encaminhada --
> From: Amin Torabi 
> To: PWSCF Forum 
> Cc:
> Date: Fri, 27 Mar 2015 16:14:05 -0400
> Subject: [Pw_forum] Fwd: Gaussian/Lorentzian broadening
> QE gurus! any idea?
>
>
> I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to
> dress them up using Gaussian/Lorentzian broadening.
>
>
>
> --
> **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
>
>
> -- Mensagem encaminhada --
> From: Joshua Davis 
> To: PWSCF Forum 
> Cc:
> Date: Fri, 27 Mar 2015 16:35:17 -0400
> Subject: [Pw_forum] Trouble with the Fe PBE PAW functional.
> Dear QE users
>
> *Summary:* I am attempting a wave-function energy convergence on my Iron
> containing compound, but I am have confusing errors that include lack of
> electronic convergence, and the statement "g-vectors missing."  The
> suggested density cut-off is really high for Iron.  I think this may have
> some thing to do with the errors.
>
> *General:*
> I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:
>
> Li.pbe-s-kjpaw_psl.0.2.1.UPF
> Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
> O.pbe-n-kjpaw_psl.0.1.UPF
>
> The  general script I use to make my input files and run them is:
>
>
> #!/bin/bash
> ##
> # This is a e-cut convergence  for a wave function
> # of a cell of LiFeO2. $ECUT is in Ry.
> ##
>
> for ECUT in 50 70 80 90 100 110 120 130 140 150 160
> do
> rm -rf ./scratch/*
> cat > LiFeO2_ec$ECUT.in << EOF
>  
>title = 'LiFeO2ECUTtest',
>calculation = 'vc-relax',
>pseudo_dir = '../pot',
>outdir = './scratch',
>prefix = 'lifeo2ecut',
>etot_conv_thr = 1.0D-5,
>forc_conv_thr = 1.0D-4
>  /
>
>  
>ibrav = 8,
>a = 5.51600,
>b = 6.41390,
>c = 5.07890,
>nat = 16,
>ntyp = 3,
>starting_magnetization(1) = 0,
>starting_magnetization(2) = 6,
>starting_magnetization(3) = 0,
>ecutwfc = $ECUT,
>nspin = 2,
>occupations = 'smearing',
>smearing = 'gaussian',
>degauss = 2.0D-2
>  /
>
>  
>mixing_beta = 0.7,
>electron_maxstep = 200,
>conv_thr = 1.D-8
>  /
>  
>ion_dynamics = 'bfgs'
>  /
>
>  
>cell_dynamics = 'bfgs',
>cell_dofree = 'xyz'
>  /
>
> ATOMIC_SPECIES
>  Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF
>  Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>  O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
>
> ATOMIC_POSITIONS (crystal)
> ...
> ...
> ..
>
>
> K_POINTS (gamma)
>
> EOF
>
> echo $ECUT running...
>
> mpirun -np 4 pw.x -nt 4 -nd 4  LiFeO2_ec$ECUT.out
>
> echo $ECUT finished
>
>
> I am essentially just running my LiFeO2  variable cell relaxtion at 50,
> 70, 80, 90, 100, 110, 120, 130, 140, 150,  and 160 Ry.
>
> My problems are arising from some of the individual calculations not
> completing properly.
>
> Wave-function cut-offs of 50 Ry and 70 Ry do not converge electronically
> (the calculation reaches the max electron step w/o converging) which makes
> sense because they are small basis sets comparatively.
> The calculation for a cut-off 80 Ry does converge. However, for a cut-off
> 90, the relaxtion converges, but  for the final single point calculation
>