[Pw_forum] Convergence not achieved

2017-07-17 Thread dkartik 
Dear all 

I am trying to do an structural optimization using pw.x but the
convergence is not achieved even after 100 iterations. As discussed
previously in pw foroum that such problem can be tackled by changing
pseudopotential from ultrasoft to norm conserving pot or by changing
mixing beta. I have tried different values of mixing beta
0.7,0.6,0.5,0.4. Some suggested this can occur due to bad atomic
coordinates so i again packed the system using packmol. But still no
luck, kindly help me in dealing with this problem. Following is the
input script 

&control
title = 'bg'
calculation='relax',
restart_mode='from_scratch',
nstep=50, 
iprint=20, 
dt=40,
ndr=90, 
ndw=90,
pseudo_dir='/home/bmrl/qe-6.0/pseudo/',
outdir='/home/bmrl/qe-6.0/tempdir/',
/
&system
ibrav=1, celldm(1)=14, celldm(2)=14, celldm(3)=14,celldm(4) = 0.0, 
celldm(5) = 0.0,
celldm(6) = 0.0, 
nat=199, ntyp=5, nbnd=995, nspin=1,
ecutwfc=120.0, ecutrho=480.0,
/
&electrons
electron_dynamics='damp', electron_damping=0.0002,
emass=700., emass_cutoff=60.,
orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=1000
mixing_beta=0.7 

/
&ions
ion_dynamics='damp',
ion_radius(1)=1.0, ion_radius(2)=1.0,
ion_temperature = 'not_controlled',
/
ATOMIC_SPECIES 
Si 28.08000 Si.pbe-mt_fhi.UPF 
O 15.99000 O.pbe-mt.UPF
Na 22.99000 Na.pbe-mt_fhi.UPF 
Ca 40.01000 Ca.pbe-mt_fhi.UPF
P 30.9737 P.pbe-mt_fhi.UPF
ATOMIC_POSITIONS angstrom 
Si 4.58900 5.79900 3.65300
O 5.87000 6.77300 3.69900
O 3.30800 4.82400 3.60700
Si 12.66600 6.14700 13.28300
O 11.33300 6.84800 13.85200
O 14.0 5.44600 12.71400
Si 13.42100 6.69800 10.30200
O 13.02500 5.21400 9.82100
O 13.81800 8.18400 10.78300
Si 12.83700 13.92200 6.94600
O 13.10900 13.92200 8.53300
O 12.56600 13.92200 5.35800
Si 5.07400 1.78800 2.23300
O 5.51200 0.23900 2.24600
O 4.63500 3.33800 2.21900
Si 13.66600 12.03300 13.04100
O 13.77000 13.33800 12.10400
O 13.56300 10.72700 13.97800
Si 8.35900 9.14700 8.12400
O 8.84900 7.67500 7.69500
O 7.86800 10.62000 8.55400
Si 10.93800 10.36000 7.39000
O 10.83500 10.72600 5.82600
O 11.04100 9.99300 8.95600
Si 13.73500 2.84300 7.51400
O 13.99200 4.19400 6.67700
O 13.47800 1.49100 8.35200
Si 1.21600 4.20800 2.31800
O 0.79500 5.47800 1.42200
O 1.63800 2.93800 3.21400
Si 7.36900 6.08800 5.75300
O 7.24200 4.51900 6.09300
O 7.49600 7.65800 5.41400
Si 11.45900 8.36500 2.26300
O 10.71600 9.79200 2.21700
O 12.20200 6.93600 2.30800
Si 1.14200 8.52700 0.45500
O 0.07200 9.64000 0.90900
O 2.21300 7.41300 0.0
Si 2.69800 5.78500 13.85000
O 4.28200 5.96200 13.62400
O 1.11300 5.60700 14.07700
Si 6.47400 7.12400 9.91200
O 8.07000 7.06000 10.11700
O 4.87700 7.18800 9.70700
Si 5.91600 11.46300 7.85400
O 5.97700 11.15400 9.43300
O 5.85500 11.77300 6.27500
Si 0.33400 5.58200 5.76500
O 0.0 4.44000 4.68100
O 0.66900 6.72400 6.85100
Si 2.14700 9.39000 4.25700
O 1.41200 9.56300 2.83500
O 2.88200 9.21800 5.68000
Si 7.73200 1.29900 7.67700
O 7.02200 0.0 8.31000
O 8.44300 2.59900 7.04500
Si 6.01300 9.46600 3.64800
O 6.97200 9.32900 2.36200
O 5.05300 9.60200 4.93500
Si 5.21400 3.34200 0.09400
O 3.61800 3.55100 0.08700
O 6.81100 3.13200 0.10200
Si 13.82100 7.38800 0.89100
O 13.85000 5.92700 0.21500
O 13.79200 8.85000 1.56700
Si 12.66300 6.43600 6.40500
O 13.73700 6.18300 7.57700
O 11.58800 6.68900 5.23100
Si 8.98300 7.48300 0.68000
O 9.27700 8.92900 0.03600
O 8.68900 6.03600 1.32400
Si 11.9 3.62700 5.91500
O 12.86800 3.35600 4.65700
O 10.93200 3.89800 7.17300
Si 3.31500 0.48700 11.07200
O 4.72200 0.0 11.68500
O 1.90800 0.97300 10.45800
Si 10.86800 9.80200 13.98600
O 9.48400 10.62500 14.0
O 12.25300 8.97900 13.97300
Si 2.59100 4.09500 9.39400
O 1.03600 4.43100 9.64300
O 4.14700 3.75900 9.14600
Si 10.88300 13.25000 10.40500
O 9.91300 13.99400 9.35800
O 11.85400 12.50500 11.45300
Si 5.51300 3.36600 11.96600
O 6.02500 4.15800 10.66100
O 4.99900 2.57300 13.27100
Si 4.57400 1.39800 6.81700
O 5.29500 -0.00100 6.47800
O 3.85200 2.79800 7.15600
Si 9.66300 13.42600 12.44600
O 11.10300 14.00100 12.87600
O 8.22100 12.85000 12.01500
O 2.84900 1.46000 4.54500
Na 1.43500 0.0 4.87800
Na 4.71700 0.59700 4.44100
O 6.51300 6.30600 1.07600
Na 4.49900 6.27200 1.50500
Na 6.96300 8.01800 0.02100
O 8.94100 4.63100 3.95500
Na 10.50800 5.84900 3.40100
Na 7.24400 5.18300 2.92600
O 5.21800 8.46800 12.73700
Na 6.52400 7.31800 13.84000
Na 4.12900 9.67700 14.0
O 13.92300 10.84600 6.31100
Na 14.08000 9.15300 5.14800
Na 14.01200 10.32400 8.30200
O 12.67900 3.73200 1.06100
Na 11.06500 4.47200 0.01500
Na 13.24700 1.92100 0.26000
O 0.38100 11.49700 2.74500
Na -0.00300 12.98400 4.11800
Na -0.02400 12.19000 0.84800
O 12.69500 11.54900 -0.02700
Na 14.00500 11.61100 1.56200
Na 11.47100 9.90200 0.15500
O 12.93100 2.42300 10.52600
Na 12.76800 0.37300 10.40500
Na 11.41800 3.29900 9.43600
O 5.97200 12.60400 13.98600
Na 7.56400 13.91100 13.98500
Na 4.20800 13.66800 13.99400
O 2.38100 11.65800 3.62200
Na 4.41800 11.34600 3.65700
Na 1.81200 12.67600 5.31900
O 7.41900 0.69600 3.78200
Na 7.09000 2.53200 2.90600
Na 9.34400 0.08000 3.38600
O

[Pw_forum] No symmetry found in "nscf" calculation

2017-07-17 Thread Guda Karthik 
Dear all,

In my "nscf" run subsequent to the scf run the output file says "No
symmetry found" though the previous scf run was able to identify 48
symmetry operations. Below is my "nscf" input file:

---

&CONTROL

  calculation = 'nscf',

  outdir =
'/scratch/conte/k/kgudavis/from_python_code/quantum_espresso/tetragonal/scf/nscf/test/BaTiO3_tet_scf/',

  pseudo_dir = '/scratch/conte/a/azadoks/sq2qe/pseudo/pbe/',

  verbosity = 'high',

  lberry = TRUE,

  gdir = 3,

  nppstr = 22,

/

&SYSTEM

  ecutwfc = 70.0,

  ibrav = 0,

  nat = 5,

  ntyp = 3,

  occupations = 'fixed',

/

&ELECTRONS

  conv_thr = 1e-08,

  electron_maxstep = 500,

/

ATOMIC_SPECIES

Ba  137.327  Ba.pbe-mt_fhi.UPF

Ti  47.867  Ti.pbe-mt_fhi.UPF

O  32.065  O.pbe-mt_fhi.UPF

ATOMIC_POSITIONS crystal

Ba  0.0  0.0  0.008398017

Ti  0.5  0.5  0.473140529

O  0.5  0.5  0.008244803

O  0.5  0.0  0.519108309

O  0.0  0.5  0.519108309

K_POINTS automatic

  24 24 22 0 0 0

CELL_PARAMETERS bohr

9.205278028  0.0  0.0

0.0  9.205278028  0.0

0.0  0.0  9.360049896




I doubled the kgrid from 12 12 11 to 24 24 22 in the nscf run. Even if I
keep my kgrid the same, it still doesn't find any symmetry. Is there
something wrong in my input file?

I was using gaussian smearing in scf calculation and switched to "fixed"
occupation in order to calculate polarization. Is this causing the problem?

regards,
Karthik Guda
Purdue University
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[Pw_forum] Band parallelization of EXX ACE in QE 6.1

2017-07-17 Thread WF 
Dear everyone,

 I am trying the new EXX-ACE in QE6.1 on a system consists of 215
atoms, and 933 electrons of spin up and 932 down, gamma point only. When no
parallelization level is specified in the command line, it runs well. With
-nb 2, it runs much faster with the same result. But with -nb 4, it gives a
wrong result in the first iteration of EXX and everything followed is wrong.
Is there any restriction of the band parallelization here? Thanks.

 

Best regards,

Feng

--

Dr. Feng Wu

Postdoctoral researcher

Department of Chemistry and Biochemistry

University of California, Santa Cruz

Phone: 831-459-2874

 

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[Pw_forum] Namelist error

2017-07-17 Thread Dive, Aniruddha Mukund 
Hi QE users,


I am new to using Quantum Espresso. I am trying to perform BO MD using pw.x and 
made an input file using PWGUI utility tool. When I try to run this simulation, 
it gives me below Namelist Error.


Attached is my input file.


Kindly let me know what is causing this error.


Regards,

Aniruddha M Dive

PhD student

School of Mechanical and Materials Engg.

Washington State University


glass.pw.in
Description: glass.pw.in
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Re: [Pw_forum] Fwd: Error in lambda.x run

2017-07-17 Thread Lorenzo Paulatto 
You can also simply copy the points from the output of phonon or from the
fildyn0 file

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 17 Jul 2017 4:44 p.m., "Isaiah Moses"  wrote:

> Yes Giovanni,
> I used the same grid used for the phonon calculation.
>
> I guess the problem might be with my ibrav = -12.
> I had to modify the code PW/tools/kpoints.f90 to accommodate negative
> ibrav (as suggested by Paolo)
> May be something is wrong with my modification.
>
> Please I shall be delighted if assistance can be offered in modifying the
> code PW/tools/kpoints.f90
> to accommodate ibrav = -12.
>
>
> Thanks a lot,
> Isaiah
>
> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> use kpoints.x to generate the SAME grid as the q point grid you used to
>> calculate phonons
>> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
>> correspond to a list of 62 inequivalent
>> points)
>>
>> Giovanni
>>
>> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
>>
>> Thanks Dr Giovanni,
>> Yes I have 36 q points generated using kpoints.x.
>> How do I ensure having the same number, 62 q points?
>>
>> I really appreciate your assistance.
>>
>> Isaiah
>>
>> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>>> I’m not very sure,
>>> but after nks=36 the code expects 36 q points, as it is in your input
>>> file and inks file names, whereas
>>> in the input you attached the file names run
>>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>>
>>> Giovanni
>>>
>>> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>>>
>>> Dear all,
>>> Please I need help in running lambda.x executable.
>>> I got an error
>>>
>>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>>> Fortran runtime error: Bad real number in item 1 of list input
>>>
>>> My input file is attached.
>>>
>>> I shall be delighted to have someone assisting me in resolving this.
>>>
>>> I've googled for possible previous comments on such but haven't gotten
>>> satisfactory one.
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Nigeria
>>>
>>>
>>>
>>> --
>>> Isaiah Abu Moses
>>> Graduate Student,
>>> Physics Department,
>>> University of Ibadan,
>>> Nigeria
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cant...@spin.cnr.it
>>> Phone: +39 081 676910 <+39%20081%20676910>
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: http://people.fisica.unina.it/~cantele
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cant...@spin.cnr.it
>> Phone: +39 081 676910 <+39%20081%20676910>
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.fisica.unina.it/~cantele
>>
>>
>> ___
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>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
> ___
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>
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Re: [Pw_forum] Fwd: Error in lambda.x run

2017-07-17 Thread Isaiah Moses 
Yes Giovanni,
I used the same grid used for the phonon calculation.

I guess the problem might be with my ibrav = -12.
I had to modify the code PW/tools/kpoints.f90 to accommodate negative ibrav
(as suggested by Paolo)
May be something is wrong with my modification.

Please I shall be delighted if assistance can be offered in modifying the
code PW/tools/kpoints.f90
to accommodate ibrav = -12.


Thanks a lot,
Isaiah

On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> use kpoints.x to generate the SAME grid as the q point grid you used to
> calculate phonons
> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
> correspond to a list of 62 inequivalent
> points)
>
> Giovanni
>
> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
>
> Thanks Dr Giovanni,
> Yes I have 36 q points generated using kpoints.x.
> How do I ensure having the same number, 62 q points?
>
> I really appreciate your assistance.
>
> Isaiah
>
> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> I’m not very sure,
>> but after nks=36 the code expects 36 q points, as it is in your input
>> file and inks file names, whereas
>> in the input you attached the file names run
>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>
>> Giovanni
>>
>> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>>
>> Dear all,
>> Please I need help in running lambda.x executable.
>> I got an error
>>
>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>> Fortran runtime error: Bad real number in item 1 of list input
>>
>> My input file is attached.
>>
>> I shall be delighted to have someone assisting me in resolving this.
>>
>> I've googled for possible previous comments on such but haven't gotten
>> satisfactory one.
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cant...@spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.fisica.unina.it/~cantele
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] Fwd: Error in lambda.x run

2017-07-17 Thread Giovanni Cantele 
use kpoints.x to generate the SAME grid as the q point grid you used to 
calculate phonons
(e.g. if in the input of ph.x you used a 4x4x4 grid, that should correspond to 
a list of 62 inequivalent
points)

Giovanni

> On 17 Jul 2017, at 15:40, Isaiah Moses  wrote:
> 
> Thanks Dr Giovanni,
> Yes I have 36 q points generated using kpoints.x.
> How do I ensure having the same number, 62 q points?
> 
> I really appreciate your assistance.
> 
> Isaiah
> 
> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele 
> mailto:giovanni.cant...@spin.cnr.it>> wrote:
> I’m not very sure,
> but after nks=36 the code expects 36 q points, as it is in your input file 
> and inks file names, whereas
> in the input you attached the file names run from elph_dir/elph.inp_lambda.1 
> to elph_dir/elph.inp_lambda.62
> 
> Giovanni
> 
>> On 17 Jul 2017, at 14:33, Isaiah Moses > > wrote:
>> 
>> Dear all,
>> Please I need help in running lambda.x executable.
>> I got an error
>> 
>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>> Fortran runtime error: Bad real number in item 1 of list input
>> 
>> My input file is attached.
>> 
>> I shall be delighted to have someone assisting me in resolving this.
>> 
>> I've googled for possible previous comments on such but haven't gotten 
>> satisfactory one.
>> 
>> -- 
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> 
>> 
>> 
>> -- 
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>> > >___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org 
>> http://pwscf.org/mailman/listinfo/pw_forum 
>> 
> -- 
> 
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it 
> Phone: +39 081 676910
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 
> 
> Web page: http://people.fisica.unina.it/~cantele 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org 
> http://pwscf.org/mailman/listinfo/pw_forum 
> 
> 
> 
> 
> -- 
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
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> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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Re: [Pw_forum] Fwd: Error in lambda.x run

2017-07-17 Thread Isaiah Moses 
Thanks Dr Giovanni,
Yes I have 36 q points generated using kpoints.x.
How do I ensure having the same number, 62 q points?

I really appreciate your assistance.

Isaiah

On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> I’m not very sure,
> but after nks=36 the code expects 36 q points, as it is in your input file
> and inks file names, whereas
> in the input you attached the file names run from elph_dir/elph.inp_lambda.1
> to elph_dir/elph.inp_lambda.62
>
> Giovanni
>
> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
>
> Dear all,
> Please I need help in running lambda.x executable.
> I got an error
>
> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
> Fortran runtime error: Bad real number in item 1 of list input
>
> My input file is attached.
>
> I shall be delighted to have someone assisting me in resolving this.
>
> I've googled for possible previous comments on such but haven't gotten
> satisfactory one.
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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Re: [Pw_forum] Fwd: Error in lambda.x run

2017-07-17 Thread Giovanni Cantele 
I’m not very sure,
but after nks=36 the code expects 36 q points, as it is in your input file and 
inks file names, whereas
in the input you attached the file names run from elph_dir/elph.inp_lambda.1 to 
elph_dir/elph.inp_lambda.62

Giovanni

> On 17 Jul 2017, at 14:33, Isaiah Moses  wrote:
> 
> Dear all,
> Please I need help in running lambda.x executable.
> I got an error
> 
> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
> Fortran runtime error: Bad real number in item 1 of list input
> 
> My input file is attached.
> 
> I shall be delighted to have someone assisting me in resolving this.
> 
> I've googled for possible previous comments on such but haven't gotten 
> satisfactory one.
> 
> -- 
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> 
> 
> 
> -- 
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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[Pw_forum] Fwd: Error in lambda.x run

2017-07-17 Thread Isaiah Moses 
Dear all,
Please I need help in running lambda.x executable.
I got an error

At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input

My input file is attached.

I shall be delighted to have someone assisting me in resolving this.

I've googled for possible previous comments on such but haven't gotten
satisfactory one.

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria


lambda.in
Description: Binary data
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[Pw_forum] Error in lambda.x run

2017-07-17 Thread Isaiah Moses 
Dear all,
Please I need help in running lambda.x executable.
I got an error

At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input

I shall be delighted to have someone assisting me in resolving this.

I've googled for possible previous comments on such but haven't gotten
satisfactory one.

-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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