from:"loc duong ding"

Re: [Pw_forum] Smearing Problem

2015-07-01 Thread loc duong ding

Dear Paresh,
Could you try to see the energy evolution of magnetic ordering G and C-type 
with different smearing value at different k-points mesh? It seems crazy but 
you may roughly estimate the transition temperature of these two phases based 
on the electronic temperature. Fermi-Dirac function should be used to reflect 
the physical meaning of the occupation probability. 

Please let me know what you get for that test. I really appreciate to your 
feedback. 
 Best regards, 
---
Dinh Loc Duong , Ph.D
Postdoctoral Researcher, Department of Nanoscience
Max Planck Institute for Solid State Research
Heisenbergstrasse 1, D-70569 Stuttgart, Germany             
Email: mambom1...@yahoo.com, l.du...@fkf.mpg.de 
 


 On Wednesday, July 1, 2015 12:01 PM, "pw_forum-requ...@pwscf.org" 
 wrote:
   

 Send Pw_forum mailing list submissions to
    pw_forum@pwscf.org

To subscribe or unsubscribe via the World Wide Web, visit
    http://pwscf.org/mailman/listinfo/pw_forum
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
    pw_forum-ow...@pwscf.org

When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."


Today's Topics:

  1. Molecular dynamics (fadwa fad)
  2. spin-orbit coupling (Shoutao Zhang)
  3. Lowdin charge calculation (Princesse Fadwa)
  4. Magnetization (fadwa fad)
  5. Re: Magnetization (Giovanni Cantele)
  6. projwfc.x crashes when natomwfc iz zero (Jure Varlec)
  7. problem -while compiling yambo (chaitanya varma)
  8. Re: problem -while compiling yambo (Andrea Ferretti)
  9. regarding Graphene nano ribbon (Surender Pratap)
  10. Re: projwfc.x crashes when natomwfc iz zero (Paolo Giannozzi)
  11. Re: projwfc.x crashes when natomwfc iz zero (Jure Varlec)
  12. Spin orbit projwfc error (Rajdeep Banerjee)
  13. Re: Smearing Problem (Nicola Marzari)
  14. Re: problem -while compiling yambo (chaitanya varma)


--

Message: 1
Date: Tue, 30 Jun 2015 12:06:11 +0100
From: fadwa fad 
Subject: [Pw_forum] Molecular dynamics
To: pw_forum@pwscf.org
Message-ID:

[Pw_forum] davcio problem again

2015-04-13 Thread loc duong ding

Dear all,
I know this question is on the list of FAQ of QE but it seems strange in my 
case. I have an error while doing phonon calculation. The error is: 

 Representation    10  2 modes -E    L_3  To be done

 Representation    11  2 modes -E    L_3  To be done

 Representation    12  2 modes -E    L_3  To be done



 Alpha used in Ewald sum =   2.8000

 negative rho (up, down):  2.186E-03 0.000E+00
 PHONON   :    47.79s CPU    55.67s WALL



 Representation #  1 mode #   1

 Self-consistent Calculation
 
 Pert. #  1: Fermi energy shift (Ry) =    -1.3453E+00    -2.1176E-22

  iter #   1 total cpu time :   118.4 secs   av.it.:  11.8
  thresh= 1.000E-02 alpha_mix =  0.100 |ddv_scf|^2 =  8.305E-04
 
  Error in routine davcio (22):
 error while writing from file 
"/pfs/work3/workspace/scratch/se3624-TiSe2-doping-0/dispersion-bilayer2/0.001/charge0/./_ph0/TiSe2-bi.0.001.0.dwf17
 This error is suddenly appear while ph.x is running. I have checked the disk 
space as well as permission of writing. All of these is not the problem because 
I can do pw.x for relax and scf calculation in the same folder. The error is 
only happened in phonon calculation. 

Do you know where is  the code (subroutine) that contains this read- or 
write-statement for phonon calculation? I would like to send this subroutine to 
the cluster admin but I can not find it. 
Could you give me any hint to overcome this issue? 
With many thanks,Loc Duong

Best regards, 
---
Dinh Loc Duong , Ph.D
Postdoctoral Researcher, Department of Nanoscience
Max Planck Institute for Solid State Research
Heisenbergstrasse 1, D-70569 Stuttgart, Germany             
Email: mambom1...@yahoo.com, l.du...@fkf.mpg.de 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Frequency vibration at gamma point from dynmat.x and q2r.x + matdyn.x

2014-12-27 Thread loc duong ding

Dear all,
I am trying to calculate phonon dispersion. Firstly, I try to run phonon 
calculation at gamma point and use dynmat.x to get the vibration frequency at 
gamma. It imposed well frequencies with zero for 3 acoustic modes.  

After that, I try to calculation phonon using grid and calculate force by 
q2r.x. The phonon dispersion was calculated by matdyn.x. However, I got a 
negative value of acoustic modes at gamma point. The value is around -20cm-1. 

I have used asr=simple for all calculations. 

Could you please give me some hints to overcome this issue? It seems negative 
value originated from numerical error (dynmat.x imposed well zero frequency) 
but I can not understand why they imposed negative values by matdyn.x. 

I would like to thank for all your instructions.  Best regards, 
---
Dinh Loc Duong , Ph.D
Postdoctoral Researcher, Department of Nanoscience
Max Planck Institute for Solid State Research
Heisenbergstrasse 1, D-70569 Stuttgart, Germany             
Email: mambom1...@yahoo.com, l.du...@fkf.mpg.de 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] pseudo-potential from dacapo

2013-03-05 Thread loc duong ding

Dear QE users and developers,

I am trying to convert dacapo pp file to upf. Firstly, I try to use reform.x to 
change binary file of Dacapo to text file and change it back to binary again. 
Then, I try to use uspp2upf.x to convert it to upf. I see the error: " ?At line 
42 of file vanderbilt.f90 (unit = 1, file = 
'/home/users/dinhloc1984/back_up/campos-dacapo-pseudopotentials-2/psp/V/PZ/V_us_pz_13elec.txt')
Fortran runtime error: End of file"?

Can uspp2upf.x change Dacapo PP to UPF? I see a recommendation in QE forum. 
(http://www.democritos.it/pipermail/pw_forum/2007-July/006904.html)?
?
I try to get Vanadium PP with ultrasoft potential performed by LDA. I can not 
get it in QE website. Could anyone give me PP of Vanadium? I am sorry to ask 
you about this since I have no experience in PP generation.?

Thank you for all you help.?
??
Best regards, 
---
Dinh Loc Duong , Ph.D
Center for Integrated Nanostructured Physics, Institute of Basic Science, 
Sungkyunkwan Advanced Institute of Nanotechnology
Department of Energy Science
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130305/aaf0f5ca/attachment.html

[Pw_forum] Pressure along the z-direction of slab

2012-11-20 Thread loc duong ding

Dear Prof. Paolo Giannozzi,

Thank your for your instructions. I have silly mistake. I am using NC potential 
which requires higher ecutoff than PP. 


I solved the problem. 


Thank you again for your kind instructions. 


With best wishes, 

---
Dinh Loc Duong , Dr.
Sungkyunkwan Advanced Institute of Nanotechnology
Department of Energy Science
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu


>
> From: Paolo Giannozzi 
>To: loc duong ding ; PWSCF Forum pwscf.org> 
>Sent: Tuesday, November 20, 2012 1:08 AM
>Subject: Re: [Pw_forum] Pressure along the z-direction of slab
> 
>On Sun, 2012-11-18 at 19:21 -0800, loc duong ding wrote:
>
>> I am trying to cell relax a slab structure (along z axis). What I expect is 
>> the pressure along z-direction ( diagonal term in pressure tensor) should be 
>> zero.? However, I see the value is about -20 kbar. 
>
>please see points 6/10 amd 6.11 of the FAQ:
>? http://www.quantum-espresso.org/?page_id=38
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>
>
>?

[Pw_forum] Pressure along the z-direction of slab

2012-11-18 Thread loc duong ding

Dear Users and Developers, 

I am trying to cell relax a slab structure (along z axis). What I expect is the 
pressure along z-direction ( diagonal term in pressure tensor) should be zero.? 
However, I see the value is about -20 kbar. 

Could you help me to figure out there is any wrong in this case? 

I greatly appreciate to all your help. 

With best wishes, 

---
Dinh Loc Duong , Dr.
Sungkyunkwan Advanced Institute of Nanotechnology
Department of Energy Science
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu?

[Pw_forum] How to draw the wave function

2010-10-25 Thread loc duong ding



> > The input for k_point is integer. Does  it mean the order of k-point
> > we use in  the input file to calculate  band structure?
> 
> yes
> 
> > Another point is the band we want to  draw. If I want to draw the band
> > just below the fermi level, how I can  know the order of the band?
> 
> look into the output, look at the Fermi  energy (or the top of
> the valence band), count the bands at the k-point you  want
> to plot.

Where is the first kband (kband=1)? Is it the minimum value of energy (the 
first 
value in the out-put (-20)) or at the valence band?  


Actually, I want to consider whether certain states are localized or 
delocalized. From the calculation, how we can know one state is localized or 
delocalized?  

> P.
> ---
> Paolo Giannozzi, Dept of  Chemistry, Univ. Udine
> via delle Scienze 208, 33100 Udine,  Italy
> Phone +39-0432-558216, fax  +39-0432-558222
> 
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] How to draw the wave function

2010-10-22 Thread loc duong ding

>> By the way, I hope to receive replies from all of you

>really? there are 1200 subscribers to pw_forum

>There are examples, there is input documentation. Generically
>asking for more help is a sure way to irritate people.

I try to read the input document for pp processing. There are some points I can 
not understand.
The input for k_point is integer. Does it mean the order of k-point we use in 
the input file to calculate band structure? Example for calculation band, I put 
these K-points: K_points {crystal} 

  5 
  0  0 0  1
  0  0 0.1   1
  0  0 0.3   1
  0  0 0.4   1
  0  0 0.5   1
If I chose k-point =2, it is at the (0, 0, 0.1) point?

Another point is the band we want to draw. If I want to draw the band just 
below 
the fermi level, how I can know the order of the band? 


I appreciate all your help. 


Sincerely, 
 ---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] How to draw the wave function

2010-10-19 Thread loc duong ding

> DO NOT REPLY TO A DIGEST  MESSSAGE.
> stefano


> 
I am sorry for my stupid mistake. 

By the way, I hope to receive replies from all of you. I appreciate to all your 
help. 


Sincerely, 

> loc duong ding wrote:
> > Could you please  explain me a little more about that? Is it plot number 7 
>for 
>
> > the wave  function? What is the meaning of psi ? If I want to draw the wave 
> >  function of two state nearest Fermi level, how should I do? 
> >
> >
> > If possible, can you give me some hint to set up the  input file for that? 
> >
> > I hope to receive more help from you? 
> >
> >  
> >>> Dear  all,
> >>>
> >>> I want  to draw the wave function  shape ( some KS orbitals near the 
> >>> Fermi 

> >>>  
> >> level). 
> >>
> >>
> >>> I  check the input of Post processing but there is no option to draw  
> >>> wave 

> >>> function.  
> >>>  
> >> Have you read the documentation in  Doc/INPUT_PP.txt  ?
> >>
> >> ...
> >>
> >>  +
> >>  Variable:   plot_num
> >>  
> >>Type: INTEGER
> >>Description: selects what to save  in filplot:
> >> 
> >> 0  = charge
> >> 
> >>  1  = total potential V_bare + V_H  + V_xc
> >>   
> >> 2  =  local ionic potential V_bare
> >> 
> >> 3  = local density  of states at  e_fermi
> >>   
> >> 4  = local density of electronic  entropy
> >> 
> >> 5  = STM images
> >> 
> >>  6  = spin  polarization (rho(up)-rho(down))
> >> 
> >>  7  = contribution of a selected wavefunction to  
>the
> >>   (pseudo-)charge density. Noncollinear case:
> >>contribution of the given state to the 
> >> charge  
>or
> >>  to the  magnetization along the  direction 
> >>
> > indicated
> >  
> >>  by  spin_component (0 = charge, 1 = x,  2 = 
> >> y, 
>3 = z 
>
> >> )
> >>
> >>
> >>
> >>  GS
> >>
> >>
> >>>
> >>> Can we  extract the shape of the wave function by  PWscf? If possible, 
>could 
>
> >>>  
> >> you 
> >>
> >>
> >>> gives some instructions  how to do that? 
> >>>
> >>>
> >>> I appreciate  all your helps. 
> >>>
> >>>   Sincerely,
> >>>  
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Pw_forum Digest, Vol 40, Issue 29

2010-10-18 Thread loc duong ding


Could you please explain me a little more about that? Is it plot number 7 for 
the wave function? What is the meaning of psi ? If I want to draw the wave 
function of two state nearest Fermi level, how should I do? 


If possible, can you give me some hint to set up the input file for that? 

I hope to receive more help from you? 

> 
> > Dear all,
> > 
> > I want  to draw the wave function shape ( some KS orbitals near the Fermi 
>level). 
>
> > I check the input of Post processing but there is no option to draw  wave 
> > function.  
> 
> Have you read the documentation in  Doc/INPUT_PP.txt ?
> 
> ...
> 
> +
> Variable:   plot_num
>   
>Type:INTEGER
>Description: selects what to save in filplot:
>
>0  = charge
>
>1  = total potential V_bare + V_H  + V_xc
>   
>2  = local ionic potential V_bare
>
>3  = local density of states at  e_fermi
>   
>4  = local density of electronic entropy
>
>5  = STM images
>
>6  = spin  polarization (rho(up)-rho(down))
>
>7  = contribution of a selected wavefunction to  the
> (pseudo-)charge density. Noncollinear case:
>  contribution of the given state to the charge or
> to the  magnetization along the direction 
indicated
> by  spin_component (0 = charge, 1 = x, 2 = y, 3 = 
> z 
>)
> 
> 
> 
> GS
> 
> > 
> > 
> > 
> > Can we extract the shape of the wave function by  PWscf? If possible, could 
>you 
>
> > gives some instructions how to do that? 
> > 
> > 
> > I appreciate all your helps. 
> > 
> >  Sincerely,


 ---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] How to draw the wave function

2010-10-18 Thread loc duong ding

Dear all,

I want to draw the wave function shape ( some KS orbitals near the Fermi 
level). 
I check the input of Post processing but there is no option to draw wave 
function.  


 
Can we extract the shape of the wave function by PWscf? If possible, could you 
gives some instructions how to do that? 


I appreciate all your helps. 

Sincerely,
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Raman cross section calculation- From basic

2010-08-24 Thread loc duong ding

Dear all,

I have tried to calculate the raman spectrum of graphene nanoribbon by QE. Even 
I can practically use the code to get the results, I can not understand the 
principle of calculation. From my calculation result, the intensity of radical 
mode (RBM mode) is negligible while some papers showed this mode was strong.   


Can you give me some instructions to understand how the code running ( 
calculation steps)?  It is perfect to give me the detail steps that I should 
follow to understand the code. If possible, can you give some good books and 
references that related basic as well as the calculation steps of the code? 


 
I appreciate to all you instructions. 

Sincerely,
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] band structure of graphene-size effect of unit cell

2010-07-21 Thread loc duong ding

Dear all,

I have?a problem when I calculate?band structure of graphene. The band 
structure 
of graphene calculated by unit of 2 atoms and 8 atoms is different.?the gap at 
gama point as well as M point?are totally different. 


In general case, unit of?2 atoms and?unit of 8 atoms both create graphene 
strucutre. I can not unserstand why?they are different? Is my understanding is 
wrong? 


I know this is the general question but I hope I can receive?helpful 
instructions. 


I aprreciate all?ypur helps.?
?
Sincerely,---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Computing Second order response

2010-06-15 Thread loc duong ding

I don't understand why Raman activity in this case is zero. In practical, 
metallic system also provide Raman peak (ex. Carbon nannotube).  I try to 
calculate graphene (no gap) and I get the proper result. Can you give some more 
explanation or suggest me some reference about this topic?

 I appreciate to your instructions.  

>So, the the Raman activity should be 
> zero ...
>SB

On Jun 15, 2010, at 3:50 AM, loc duong ding 
> wrote:

> I calculate zigag nano ribbon with hydrogen terminated at the 
> edge. I checked DOS that showed no gap. 
> 
>> yes - SB
> 
> 
> On Jun 14, 2010, at 
>>> 11:03 AM, loc duong ding 
> wrote:
> 
>>> what's the gap of the 
>> unperturbed 
> 
>>> system?
>>> SB
>> 
>> Actually, 
> this 
>> is the firs time I calculate the Raman spectrum. I don't clear 
> about the gap of 
>> the unperturbed system? It means the electronic 
> band gap?

 ---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Computing Second order response

2010-06-14 Thread loc duong ding

I calculate zigag nano ribbon with hydrogen terminated at the edge. I checked 
DOS that showed no gap. 

> yes - SB

On Jun 14, 2010, at 
>> 11:03 AM, loc duong ding wrote:

>> what's the gap of the 
> unperturbed 
>> system?
>> SB
> 
> Actually, this 
> is the firs time I calculate the Raman spectrum. I don't clear about the gap 
> of 
> the unperturbed system? It means the electronic band gap?
> 
> I 
> appreciate to your explanation. I am sorry about my late reply.
> 
> 
> 
> 
>>> On May 31, 2010, at 6:10 PM, loc duong ding 
> 
>>> wrote:
> 
>>> Dear all,
>>> 
> 
>>> I want calculated IR and Raman of 
>>> nanoribbon. 
> The problem is when the code calcualtion second order response, it 
> 
>>> is not convergence. 

---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu





--

[Pw_forum] Computing Second order response

2010-06-14 Thread loc duong ding

>what's the gap of the unperturbed 
> system?
>SB

Actually, this is the firs time I calculate the Raman spectrum. I don't clear 
about the gap of the unperturbed system? It means the electronic band gap?

I appreciate to your explanation. I am sorry about my late reply.

>>On May 31, 2010, at 6:10 PM, loc duong ding 
>> wrote:

> >Dear all,
> >
> >I want calculated IR and Raman of 
> >nanoribbon. The problem is when the code calcualtion second order response, 
> >it 
> >is not convergence. 
>> 
 ---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Raman intensities

2010-06-01 Thread loc duong ding

Dear all,

I get the result of cross section of Raman and IR. The results is: 

mode   [cm-1] [THz]  IR   Raman depol
1-49.14   -1.47310.0052 28548.60020.3331
2 -1.11   -0.03340.004727.14630.3346
3 -0.96   -0.02870.96.75010.3334
4 -0.15   -0.00440.   225.27330.3332
5 40.151.20360.   121.05910.4037
6112.683.37790.   185.30340.3349
7128.413.84970. 4.71510.3694
8142.594.27460. 10709.21050.7499
9181.325.43570.243179.71690.7500
   10246.837.39960.   210.23800.3358
   11248.157.43930.   946.79750.3334
   12257.437.71760.0006134557.96630.7305
   13277.218.3106  181.755535.80450.5489
   14296.658.89340.0123212096.87030.7500
   15316.999.50310.   3319515.94380.3347
   16322.759.67590.0002 392852053.61760.3331
   17346.79   10.39650.  9223.98330.3332
   18399.65   11.98120.0007 57428.35430.3331
   19433.43   12.9938  223.996231.62810.3367
   20459.73   13.78230.   408.38470.3335
   21493.49   14.79440.0008  7524.68530.3331
   22494.82   14.83440. 4.66990.3366
   23552.96   16.57730.0019  4612.50490.7498
   24601.32   18.02690.0178   100.22090.
   25657.09   19.69900.0005 13086.61640.7182
   26691.87   20.74170.0221147783.19070.7500
   27712.36   21.3559  316.979520.08030.4981
   28757.22   22.70090. 3.79270.3535
   29810.51   24.29820.0002 49601.61030.6321
   30829.99   24.88230.0001 378123798.53410.3331
   31889.73   26.67320.0040261989.50290.7500
   32900.13   26.9851   72.6389   226.11280.3424
   33960.43   28.79280.2552163055.45640.
   34   1058.56   31.73461.4990  2339.96520.3335
   35   1094.46   32.81090.0003  43125138.67350.
   36   1176.60   35.27341.0137   3874332.15310.7500
   37   1204.18   36.10020.1132 71069.52760.
   38   1211.41   36.3170 6485.3035   217.22410.6163
   39   1264.93   37.9215   79.8659277323.14090.3342
   40   1267.13   37.98740.00405894499335.73950.
   41   1304.63   39.11160.0243   6531558.05360.7500
   42   1315.15   39.42710.***0.3334
   43   1320.93   39.60020.0155 56014.37500.7489
   44   1340.74   40.1941  173.8033  2011.19320.4036
   45   1377.51   41.29640.***0.
   46   1425.62   42.73880.4155   2966610.77860.
   47   1444.87   43.3159  641.8946  1306.31320.6139
   48   1463.04   43.86060.3417   2346744.23590.7500
   49   1470.38   44.08050.0072   1649073.10550.
   50   1673.43   50.16780.0005329242.40920.3332
   51   1710.56   51.28090.6754361223.88400.
   52   1770.87   53.08910.0002***0.
   53   1902.37   57.03140.6005525782.37310.
   54   2057.64   61.68620.***0.

The result of raman is strange with ***? Is it because the value of raman 
intensities too large? How can I solve this problem?

I wonder another thing is that the raman intensities is strongly dependent on 
laser direction. What is the meaning of cross section in this calculation?   

I appreciate to all your instructions. 

 
Sincerely,
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Computing Second order response

2010-05-31 Thread loc duong ding

Dear all,

I want calculated IR and Raman of nanoribbon. The problem is when the code 
calcualtion second order response, it is not convergence. 

This is the output: 


   Calling punch_plot_e
 Writing on file  drho  




 Computing Pc [DH,Drho] |psi>

 Derivative coefficient:  0.001000Threshold: 1.00E-12
 Non-scf  u_k: avg # of iterations = 23.5
 Non-scf Du_k: avg # of iterations = 37.6

  Dielectric constant from finite-differences

  (   1.626169126  -0.012354543   0.00672 )
  (  -0.012354543   1.773889718  -0.001492007 )
  (   0.00672  -0.001492007   1.106263603 )

 Computing Second order response


  iter #   1   av.it.:  10.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.194E+04


  iter #   2   av.it.:  15.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.509E+09


  iter #   3   av.it.:  15.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.134E+07


  iter #   4   av.it.:  12.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.986E+03


  iter #   5   av.it.:  11.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.693E+01


  iter #   6   av.it.:  14.3
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.269E+04


  iter #   7   av.it.:  13.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.154E+02


  iter #   8   av.it.:  12.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.631E+01


  iter #   9   av.it.:  11.5
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.136E+00


  iter #  10   av.it.:  10.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.116E+02


  iter #  11   av.it.:  10.0
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.598E+00


  iter #  12   av.it.:   9.3
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.220E+00


  iter #  13   av.it.:  10.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.416E+01


  iter #  14   av.it.:  10.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.340E+00


  iter #  15   av.it.:  10.0
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.648E+01


  iter #  16   av.it.:  11.0
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.214E+02


  iter #  17   av.it.:  12.3
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.152E+03


  iter #  18   av.it.:  12.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.314E-01


  iter #  19   av.it.:  12.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.538E+02


  iter #  20   av.it.:  11.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.744E+01


  iter #  21   av.it.:  13.0
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.150E+04


  iter #  22   av.it.:  13.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.426E+03


  iter #  23   av.it.:  12.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.238E+03


  iter #  24   av.it.:  17.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.143E+07


  iter #  25   av.it.:  15.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.118E+06


  iter #  26   av.it.:  18.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.122E+08


  iter #  27   av.it.:  19.3
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.361E+07


  iter #  28   av.it.:  19.5
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.447E+08


  iter #  29   av.it.:  22.5
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E+11


  iter #  30   av.it.:  23.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.390E+10


  iter #  31   av.it.:  25.7
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.538E+12


  iter #  32   av.it.:  25.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.231E+12


  iter #  33   av.it.:  27.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E+14


  iter #  34   av.it.:  30.5
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.700E+15


  iter #  35   av.it.:  31.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.228E+15


  iter #  36   av.it.:  31.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.362E+17


  iter #  37   av.it.:  34.0
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.201E+17


  iter #  38   av.it.:  35.8
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.245E+19


  iter #  39   av.it.:  38.2
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.370E+20


  iter #  40   av.it.:

[Pw_forum] Pw_forum Digest, Vol 35, Issue 63

2010-05-31 Thread loc duong ding

Dear Prof. Stefano Baroni,

It works well by this method. At first, I try to get the convergence with the 
smearing and later, drop down this options. 
Thank you to your helpful instructions. 

>Try to reduce the smearing down to zero 
> after achieving convergence. (swindling ph.x by setting the weights to zero 
> by 
> hands may also work, but I am not sure). SB

 ---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] IR-Raman calcualtion

2010-05-30 Thread loc duong ding

Dear all,

I tried to calculation the Ir-Raman cross-section of nanoribbon. 

I saw in some topics in the forum that showed that occupations is not used for 
calculation IR-Raman cross section. 
However, I can not get the convergence of scf calculation if smearing is not 
used. 

Can you give me some instructions to overcome this problem? 

I appreciate all your helps. 

 
Sincerely, 
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Stress contraint

2010-05-18 Thread loc duong ding

Dear PWscf users,

I would like to calculate the cell parameter under pressure (along z axis). I 
read in the manual, it can be use press option to get the target pressure but 
it looks along z-axis. 

How can I make a pressure target along z-axis?

 
I appreciate all your helps. 

Sincerely,
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu



  
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100518/c40f5e4c/attachment.htm

[Pw_forum] How to calculate the isotope effect

2009-10-16 Thread loc duong ding

Thank you for your reply. 
?
By the way, I consider the isofect effect to electronic and phonon of carbon 
nanotube. 

Sincerely,---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] How to calculate the isotope effect

2009-10-15 Thread loc duong ding

Dear PWSCF users,

I am trying to consider effect of isotope.?How can I?get the PP of isotope 
(ex.?O(16) and?O(17))?

Best,?---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Lowdin charge problem

2009-09-04 Thread loc duong ding

Dear QE users,

I try to analysis the atomic charge. I found that Lowdin charge analysis can be 
implemeted by QE. I dod a test with NO2. I get the the result as following:

Lowdin Charges:
 Atom #?? 1: total charge =?? 4.5377, s =? 1.2595, p =? 3.2782,
 spin up? =?? 2.4718, s =? 0.7016, p =? 1.7701,
 spin down??? =?? 2.0659, s =? 0.5578, p =? 1.5081,
 polarization =?? 0.4058, s =? 0.1438, p =? 0.2620,
 Atom #?? 2: total charge =?? 6.1075, s =? 1.7256, p =? 4.3818,
 spin up? =?? 3.1926, s =? 0.8642, p =? 2.3284,
 spin down??? =?? 2.9149, s =? 0.8614, p =? 2.0534,
 polarization =?? 0.2777, s =? 0.0027, p =? 0.2749,
 Atom #?? 3: total charge =?? 6.1113, s =? 1.7254, p =? 4.3859,
 spin up? =?? 3.1939, s =? 0.8641, p =? 2.3298,
 spin down??? =?? 2.9174, s =? 0.8613, p =? 2.0561,
 polarization =?? 0.2765, s =? 0.0028, p =? 0.2737,

The strange thing is that the total charge of all atom is ~16.7 instead of 17 
in NO2 molecules. 

Can you give me some instructions or explanation to fix this problem?

I great appreciate your help.

Sincerely,?---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu

[Pw_forum] Difinition of V_bare and electric field potential

2009-08-04 Thread loc duong ding


Dear all,

I wonder what is definition of V_bare and electric field?potential in 
PWscf?code. The electric field potential in Pwscf is the same as electrostatic 
potential? 

It may be a stupid question but I can not find the consistence in the name of 
potential?as usual call. ?

I?appreciate your explaination!
??
Sincerely,?---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com

[Pw_forum] Problem when compile Quantum espresso (CVS)

2009-06-09 Thread loc duong ding


?Dear developers and users,
?
I complie QE (CVS version) with my PC with Ferdora linux and Cywin without any 
problem.?
However, when I try to complie with my cluster (Centos, i686-pc-linux-gnu,?
architecture ia32), I have a problem. The error message is:
?

In file casino2upf.f90:98?
? REAL*8, ALLOCATABLE :: wavefunc(:)
?? 1
?Error: Attribute at (1) is not allowed in a TYPE definition
??In file casino2upf.f90:304
 IF ( ALLOCATED(mtail%wavefunc) ) THEN
 1
?Error: 'wavefunc' at (1) is not a member of the 'wavfun_list' structure
??In file casino2upf.f90:308
??? ALLOCATE( mtail%wavefunc(mesh_) )
?? 1
?Error: 'wavefunc' at (1) is not a member of the 'wavfun_list' structure
??In file casino2upf.f90:309
 ELSE
??? 1
?Error: Unexpected ELSE statement at (1)
??In file casino2upf.f90:310
??? ALLOCATE( mtail%wavefunc(mesh_) )
?? 1
?Error: 'wavefunc' at (1) is not a member of the 'wavfun_list' structure
??In file casino2upf.f90:311
 END IF
?? 1
?Error: Expecting END DO statement at (1)
??In file casino2upf.f90:317
 READ(j, *, err=300) (mtail%wavefunc(ir),ir=1,mesh_)
?? 1
?Error: Expected variable in READ statement at (1)
??In file casino2upf.f90:352
 chi_(ir:,i) = mptr%wavefunc(ir)
?? 1
?Error: 'wavefunc' at (1) is not a member of the 'wavfun_list' structure
??In file casino2upf.f90:354
? deallocate( mptr%wavefunc )
? 1
?Error: 'wavefunc' at (1) is not a member of the 'wavfun_list' structure
?make[1]: *** [casino2upf.o] Error 1
?make[1]: Leaving directory `/home/loc/espresso/upftools'
?make: *** [upf] Error 2
?
I don't know where this error come from. Could you give me some instructions 
for?
solving this error? I am running QE4.0 in this cluster.
?
Sincerely,?

Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com ?

[Pw_forum] Problem with parallel running by mpich2

2009-06-04 Thread loc duong ding


Dear developers and all users,

I use MPICH2 to run PWSCF. I get?a problem. When I?run PWSCF by command:

mpiexec -machinefile /home/loc/machinefile -n 8 pw.x -npool 2 test

there is nothing: No error, no announcement. 
When?I test the input file?( C8OOH_11.txt) by command:

pw.x? test
?
it runs well even though very slow. 
?
To test MPICH2, I use that to run another small structure and no problem.
?
Have any one met this problem??What is the possible reason of this problem?
?
This is my input file:
?
?
? calculation = 'relax',
? prefix='C8OOH_1H2',
? restart_mode = 'restart',
? pseudo_dir ='/home/loc/espresso-4.0/pseudo',
? outdir='./'
? tstress = .true. ,
? tprnfor = .true. ,
? nstep =? 200? ,
? etot_conv_thr = 1.0E-4 ,
? forc_conv_thr = 1.0D-3 ,
? dt = 20 ,
/

? ibrav= 14,? celldm(1) = 18.89399, celldm(2)= 0.99629,celldm(3)= 1.05229, 
celldm(4)= 0.109, celldm(5)= -0.1598,celldm(6)= -0.504, nat = 88, ntyp = 3, 
nspin=2,
? ecutwfc =35, ecutrho = 210, occupations='smearing', degauss=0.0001,
? starting_magnetization(1) = 0.0,
? starting_magnetization(2) = 0.3,
? starting_magnetization(3) = 0.5??? 
/

??? startingwfc = 'atomic'
??? mixing_mode = 'plain'
??? mixing_beta = 0.6
??? conv_thr = 1.0e-6
??? electron_maxstep= 250
/

??? upscale = 15
/

?? cell_dynamics = 'bfgs' ,
?? press = 0.00 ,
?? wmass =? 0.0015? ,
?? press_conv_thr = 0.5,
/
ATOMIC_SPECIES
?C? 12.011? C.pbe-rrkjus.UPF
?O? 15.9994 O.pbe-rrkjus.UPF 
?H? 1.008?? H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C??? 2.97500??? 1.96900??? 7.98400 
C??? 0.44200??? 1.99500??? 8.00700 
C??? 1.74300?? -0.16900??? 7.98800 
C??? 1.70600??? 2.71300??? 7.63300 
C??? 2.93300??? 0.57400??? 8.01100 
C??? 0.48500??? 0.56000??? 8.20500 
O??? 1.62100??? 2.83300??? 6.18300 
C?? -0.80500?? -0.17900??? 8.19100 
O?? -0.18900??? 0.06300??? 9.47200 
C?? -0.15900??? 1.96900?? 13.18800 
C??? 1.14200?? -0.19400?? 13.16500 
C??? 2.33300??? 0.54800?? 13.18600 
C?? -1.40500?? -0.20600?? 13.36700 
C?? -0.11700??? 0.53400?? 13.38400 
O?? -0.79200??? 0.02000?? 14.65100 
C??? 1.10500??? 2.68600?? 12.80800 
O??? 1.01600??? 2.79700?? 11.35900 
C??? 4.22300??? 2.69000??? 8.01100 
C??? 2.37500??? 1.94400?? 13.15900 
C??? 3.62200??? 2.66500?? 13.18700 
H??? 2.43200??? 3.27000??? 5.83300 
H??? 1.77600??? 3.31500?? 11.00400 
C??? 7.97200??? 1.96900??? 7.98400 
C??? 5.43900??? 1.99500??? 8.00700 
C??? 6.74100?? -0.16900??? 7.98800 
C??? 6.70300??? 2.71300??? 7.63300 
C??? 7.93100??? 0.57400??? 8.01100 
C??? 5.48200??? 0.56000??? 8.20500 
O??? 6.61800??? 2.83300??? 6.18300 
C??? 4.19300?? -0.17900??? 8.19100 
O??? 4.80800??? 0.06300??? 9.47200 
C??? 4.83800??? 1.96900?? 13.18800 
C??? 6.14000?? -0.19400?? 13.16500 
C??? 7.33100??? 0.54800?? 13.18600 
C??? 3.59300?? -0.20600?? 13.36700 
C??? 4.88000??? 0.53400?? 13.38400 
O??? 4.20600??? 0.02000?? 14.65100 
C??? 6.10200??? 2.68600?? 12.80800 
O??? 6.01300??? 2.79700?? 11.35900 
C??? 9.22000??? 2.69000??? 8.01100 
C??? 7.37200??? 1.94400?? 13.15900 
C??? 8.62000??? 2.66500?? 13.18700 
H??? 7.43000??? 3.27000??? 5.83300 
H??? 6.77400??? 3.31500?? 11.00400 
C??? 5.46300??? 6.27000??? 7.98400 
C??? 2.93000??? 6.29500??? 8.00700 
C??? 4.23100??? 4.13100??? 7.98800 
C??? 4.19400??? 7.01300??? 7.63300 
C??? 5.42100??? 4.87400??? 8.01100 
C??? 2.97300??? 4.86000??? 8.20500 
O??? 4.10900??? 7.13300??? 6.18300 
C??? 1.68300??? 4.12100??? 8.19100 
O??? 2.29900??? 4.36300??? 9.47200 
C??? 2.32900??? 6.26900?? 13.18800 
C??? 3.63000??? 4.10600?? 13.16500 
C??? 4.82100??? 4.84800?? 13.18600 
C??? 1.08300??? 4.09400?? 13.36700 
C??? 2.37100??? 4.83400?? 13.38400 
O??? 1.69600??? 4.32000?? 14.65100 
C??? 3.59300??? 6.98600?? 12.80800 
O??? 3.50400??? 7.09700?? 11.35900 
C??? 6.71100??? 6.99100??? 8.01100 
C??? 4.86300??? 6.24400?? 13.15900 
C??? 6.11000??? 6.96600?? 13.18700
H??? 4.92000??? 7.57000??? 5.83300
H??? 4.26400??? 7.61500?? 11.00400
C??? 0.46500??? 6.27000??? 7.98400
C?? -2.06800??? 6.29500??? 8.00700
C?? -0.76600??? 4.13100??? 7.98800
C?? -0.80400??? 7.01300??? 7.63300
C??? 0.42400??? 4.87400??? 8.01100
C?? -2.02500??? 4.86000??? 8.20500
O?? -0.88900??? 7.13300??? 6.18300
C?? -3.31400??? 4.12100??? 8.19100
O?? -2.69900??? 4.36300??? 9.47200
C?? -2.66900??? 6.26900?? 13.18800
C?? -1.36700??? 4.10600?? 13.16500
C?? -0.17600??? 4.84800?? 13.18600
C?? -3.91400??? 4.09400?? 13.36700
C?? -2.62600??? 4.83400?? 13.38400
O?? -3.30100??? 4.32000?? 14.65100
C?? -1.40500??? 6.98600?? 12.80800
O?? -1.49300??? 7.09700?? 11.35900
C??? 1.71300??? 6.99100??? 8.01100
C?? -0.13400??? 6.24400?? 13.15900
C??? 1.11300??? 6.96600?? 13.18700
H?? -0.07700??? 7.57000??? 5.83300
H?? -0.73300??? 7.61500?? 11.00400
K_POINTS {automatic}
4 4 1 0 0 0

I appreciate your help!
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com

[Pw_forum] Work function of Carbon nanotube

2009-04-22 Thread loc duong ding


Dear all,

I try to calculate the work function of CNT. I follow all steps in the?work 
function example and no error in the calculation steps. I compare my result 
with?some papers and I see my results is smaller?and the?dependence of work 
function?in diameter is inverted. My results is 4.2, 3.8, 3.6 eV for (4,4), 
(5,5) and (6,6) tube. It looks strange. 
?
This?is my?input file:

input_pw


? calculation = 'scf',
? prefix='CNT0404',
? restart_mode = 'restart',
? pseudo_dir ='./',
? outdir='./'
? tstress = .true. ,
? tprnfor = .true. ,
? nstep =? 100? ,
? etot_conv_thr = 1.0E-4 ,
? forc_conv_thr = 1.0D-3 ,
? dt = 20 ,
/

? ibrav= 0,? celldm(1) = 47.259, nat = 16, ntyp = 1, nspin=1,
? ecutwfc =35, ecutrho = 210, occupations='smearing', degauss=0.0001,
? starting_magnetization(1) = 0.0,
? starting_magnetization(2) = 0.3,
? starting_magnetization(3) = 0.5??? 
/

??? startingwfc = 'atomic'
??? mixing_mode = 'plain'
??? mixing_beta = 0.6
??? conv_thr = 1.0e-6
??? electron_maxstep= 150
/

??? upscale = 15
/

?? cell_dynamics = 'bfgs' ,
?? press = 0.00 ,
?? wmass =? 0.0015? ,
/
ATOMIC_SPECIES
?C? 12.011? C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
C??? 6.553412225?? 2.494247153?? 0.724930481
C??? 6.384209537?? 3.189335516?? 1.955034374
C??? 4.921037485?? 4.725404700?? 0.724938769
C??? 5.532498571?? 4.353613294?? 1.955042803
C??? 1.264191320?? 3.317569203?? 0.724981489
C??? 3.495616015?? 4.948134701?? 0.724939100
C??? 2.800526187?? 4.779818582?? 1.955052266
C??? 1.043153150?? 1.891599899?? 0.724952105
C??? 1.212815843?? 1.196984732?? 1.955055225
C??? 1.636733754?? 3.927573140?? 1.955082857
C??? 2.673787862? -0.341212987?? 0.724950680
C??? 2.063329729?? 0.030888435?? 1.955053025
C??? 6.331514885?? 1.068488114?? 0.724935334
C??? 4.099852762? -0.563295810?? 0.724948544
C??? 4.794456495? -0.394248320?? 1.955057038
C??? 5.959864180?? 0.457099648?? 1.955045909
K_POINTS {automatic}
1 1 9 0 0 0
CELL_PARAMETERS
?1.0?? 0.0?? 0.0
?0.0?? 1.0?? 0.0
?0.0?? 0.0?? 0.09838 

input_pp


?prefix='CNT0404' 
? outdir='./'
? plot_num= 1
? filplot='CNT0404' 
/

? iflag=3,
? output_format=3
? fileout='CNT0404.total.potential.xsf'
/ 


input_average

1?? 
CNT0404 
1?
500?
1?
2


Could you please give me some sugestions to adjust the calculations? 
What?factors should I change??
I great appreciate for your help.

Best regards,---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com

[Pw_forum] Definition of Fermi level in PWscf

2009-04-12 Thread loc duong ding




> http://www.democritos.it/pipermail/pw_forum/2008-August/009764.html
> 
> http://www.democritos.it/pipermail/pw_forum/2008-August/009771.html
> 
>>By definition: the Fermi energy is an energy which separates the valence 
>>(occupied) electrons from the >>conductivity (unoccupied) electrons.
>>In our DFT calculations there is no "real" Fermi energy (E_F), only the one 
>>for which \int_{E_min}^{E_F)N(E)dE = >>N is fulfilled (N(E) is the DOS, N is 
>>total number of valence electrons).
?Because the DOS in the bandgap is 0, we can put the Fermi level everywhere in 
the bandgap. Thus, following this?definition (?\int_{E_min}^{E_F)N(E)dE = N), 
we can have many (or infinite number of solution for Fermi level). But when 
using the code, there is only one value. I check DOS results.?I see the Fermi 
level laying near the conduction band and It can be layed near the valance 
band. I wonder what is the critical of choosing Fermi level in Pwscf algorithm?

By?the way,?Fermi level is? equal to?the chemical potential?at?0K. So, It is a 
very important physical meaning and?it must be a specific value at 0K?in metal, 
semiconductor and insulator.?Does choosing any value of Fermi level?in the 
bandgap lose?its physical meaning??

I?post the input file of my calculation. It?shows?Fermi level moving around?in 
the bandgap.

Model 1: C8O

? calculation = 'nscf',
? prefix='C8O_LDA',
? restart_mode = 'restart',
? pseudo_dir ='./',
? outdir='./'
? tstress = .true. ,
? tprnfor = .true. ,
? nstep =? 100? ,
? etot_conv_thr = 1.0E-4 ,
? forc_conv_thr = 1.0D-3 ,
? dt = 20 ,
/

? ibrav= 4,? celldm(1) = 9.4518, celldm(3)=2, nat = 9, ntyp = 2, nspin=2,
? ecutwfc =20, ecutrho = 210, occupations='tetrahedra', 
? starting_magnetization(1) = 0.0,
? starting_magnetization(2) = 0.3,
? starting_magnetization(3) = 0.5??? 
/

??? startingwfc = 'atomic'
??? mixing_mode = 'plain'
??? mixing_beta = 0.6
??? conv_thr = 1.0e-6
??? electron_maxstep= 150
/

??? upscale = 15
/

?? cell_dynamics = 'bfgs' ,
?? press = 0.00 ,
?? wmass =? 0.0015? ,
/
ATOMIC_SPECIES
?C? 12.011? C.pz-rrkjus.UPF
?O? 15.9994 O.pz-rrkjus.UPF 
ATOMIC_POSITIONS {angstrom}
C??? 4.132585975?? 4.832995059?? 0.302530806
C??? 5.456020552?? 5.597038625?? 0.302477533
O??? 4.794489489?? 5.215547072?? 1.572012872
C??? 1.698357183?? 4.846620591?? 0.084098745
C??? 2.888975237?? 5.584067069?? 0.084077187
C??? 2.927154758?? 2.718125473?? 0.084310286
C??? 4.161227149?? 3.380362792?? 0.084418771
C??? 0.411042607?? 2.684363968?? 0.116522861
C??? 1.676147051?? 3.414879352?? 0.116550940
K_POINTS {automatic}
9 9 1 0 0 0


Model 2: C8O2?


? calculation = 'nscf',
? prefix='C8O2_LDA',
? restart_mode = 'restart',
? pseudo_dir ='./',
? outdir='./'
? tstress = .true. ,
? tprnfor = .true. ,
? nstep =? 100? ,
? etot_conv_thr = 1.0E-4 ,
? forc_conv_thr = 1.0D-3 ,
? dt = 20 ,
/

? ibrav= 4,? celldm(1) = 9.4518, celldm(3)=2, nat = 10, ntyp = 2, nspin=2,
? ecutwfc =35, ecutrho = 210, occupations='tetrahedra',
? starting_magnetization(1) = 0.0,
? starting_magnetization(2) = 0.3,
? starting_magnetization(3) = 0.5??? 
/

??? startingwfc = 'atomic'
??? mixing_mode = 'plain'
??? mixing_beta = 0.6
??? conv_thr = 1.0e-6
??? electron_maxstep= 150
/

??? upscale = 15
/

?? cell_dynamics = 'bfgs' ,
?? press = 0.00 ,
?? wmass =? 0.0015? ,
/
ATOMIC_SPECIES
?C? 12.011? C.pz-rrkjus.UPF
?O? 15.9994 O.pz-rrkjus.UPF 
ATOMIC_POSITIONS {angstrom}
C??? 0.896514978?? 5.847447161?? 0.369684249
C??? 2.166323242?? 5.100308876?? 0.369426937
C??? 3.396879855?? 5.847835514?? 0.029522644
C??? 4.666783051?? 5.100388577?? 0.029864650
C??? 2.169717969?? 3.638682147?? 0.193058463
C??? 3.393684393?? 2.977581062?? 0.193531103
C??? 4.670322202?? 3.639102512?? 0.208350961
C??? 5.894369614?? 2.97255?? 0.207910567
O??? 1.532383787?? 5.473020020?? 1.633770223
O??? 4.031020909?? 5.472856877? -1.234119799
K_POINTS {automatic}
9 9 1 0 0 0
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com

[Pw_forum] Definition of Fermi level in PWscf

2009-04-10 Thread loc duong ding


Dear all users,

I?try to calculate the work function of CNTs.?However, I?am not?clear the 
definition of Fermi level in PWscf code.?How we can define?Fermi level in?case 
of metal and semiconductor by DFT???

I?greatly appeciate for all your helps.

Best regards,---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com

[Pw_forum] Error with Xcryden for view input and output of pwscf file

2009-02-01 Thread loc duong ding

Dear all user,

I have a problem when using Xcrysden to view input and output file?of pwscf. 
The error i got was:

wrong # args: should be "pwInputPreset file"
wrong # args: should be "pwInputPreset file"
??? while executing
"pwInputPreset /cygdrive/g/Research/MODELLING/output_model2"
??? ("eval" body line 1)
??? invoked from within
"eval $preset $file"
??? (procedure "openExtStruct" line 106)
??? invoked from within
"openExtStruct 3 crystal external {sh 
/home/cuteo/XCrySDen-1.5.18-bin-shared/scripts/pwi2xsf.sh} pwi2xsf.xsf_out 
{PWSCF Input File} ANGS -preset pwInpu..."
??? (menu invoke)
?
I did not see this error before.
I great appreciate all your instructions.
---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com

[Pw_forum] Error while writing to file

2008-12-09 Thread loc duong ding

From: "pw_forum-request at pwscf.org" <pw_forum-requ...@pwscf.org>
To: pw_forum at pwscf.org
Sent: Wednesday, December 3, 2008 7:33:25 AM
Subject: Pw_forum Digest, Vol 18, Issue 5

I checked for all this factor. It can not solve the problem. 

>regards

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

>Due to budget cuts approved by Italian Minister of Finance and Italian
>Minister "for" Education, University and Research this may be the last
>email you receive from me.

>Please send any future correspondence, possibly via pigeon, to
>mr. Lorenzo Paulatto
>under Roiano Railway Bridge - Pillar 2
>34136, Trieste

>Donations in food, coins, booze and processor time are warmly welcome.

>--

>Message: 4
>Date: Wed, 03 Dec 2008 14:13:52 +0100
>From: Paolo Giannozzi 
>Subject: Re: [Pw_forum] Error while writing to file
>To: PWSCF Forum 
>Message-ID: <49368610.1060505 at democritos.it>
>Content-Type: text/plain; charset=ISO-8859-1; format=flowed

>Lorenzo Paulatto wrote:

>> It may be: disk is full, outdir does not exist, outdir exists but is not
>> a directory (i.e. it is a file) or, finally, you have changed the number
>> changed some parameter in the input (like wf_collect, or the number of
>> pools) without doing a bit of cleanup in your temporary files.

>it might also be related to the value of parameter DIRECT_IO_FACTOR,
>used in PW/diropn.f90:

>#if defined(__ALPHA)
>#? define DIRECT_IO_FACTOR 2
>#else
>#? define DIRECT_IO_FACTOR 8
>#end
? >!
? >! the? record length in direct-access I/O is given by the number of
?> ! real*8 words times DIRECT_IO_FACTOR (may depend on the compiler)
? >!
I had change the DIRECT_IO_FACTOR to 2 but the error has untill happened.

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

Send Pw_forum mailing list submissions to
??? pw_forum at pwscf.org

To subscribe or unsubscribe via the World Wide Web, visit
??? http://www.democritos.it/mailman/listinfo/pw_forum
or, via email, send a message with subject or body 'help' to
??? pw_forum-request at pwscf.org

You can reach the person managing the list at
??? pw_forum-owner at pwscf.org

When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."

Today's Topics:

? 1. Re: MnPd Bulk (Lorenzo Paulatto)
? 2. Error while writing to file (loc duong ding)
? 3. Re: Error while writing to file (Lorenzo Paulatto)
? 4. Re: Error while writing to file (Paolo Giannozzi)
? 5. Re: "charge is wrong" error in semiconductor slab??? calculation
? ? ? (Paolo Giannozzi)
? 6. Re: "charge is wrong" error in semiconductor slab??? calculation
? ? ? (J. J. Ramsey)
? 7. Re: smearing at zero K (Paolo Giannozzi)
? 8. picking ref energies for GIPAW? PP's (WILLIAM J BROUWER)
? 9. Re: Error while writing to file (Rafael Dias Menezes)
? 10. Re: Error while writing to file (Paolo Giannozzi)
? 11. Re: "charge is wrong" error in semiconductor slab??? calculation
? ? ? (J. J. Ramsey)
? 12. Re: "charge is wrong" error in semiconductor??? slab??? calculation
? ? ? (Paolo Giannozzi)
? 13. Re: "charge is wrong" error in semiconductor slab??? calculation
? ? ? (Eyvaz Isaev)

--

Message: 1
Date: Wed, 03 Dec 2008 09:32:17 +0100
From: Lorenzo Paulatto <paula...@sissa.it>
Subject: Re: [Pw_forum] MnPd Bulk
To: PWSCF Forum 
Message-ID: <49364411.4040409 at sissa.it>
Content-Type: text/plain; charset=ISO-8859-15

Salvador Meza Aguilar ha scritto:
> Which is the problem? I attach the input files.

It is known that DFT, especially GGA, gives a (wrong) magnetic moment
for Palladium bulk. It is also true that in order to reproduce the
literature results I had to use a smearing smaller than you did (exactly
half was barely sufficient).

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

Due to budget cuts approved by Italian Minister of Finance and Italian
Minister "for" Education, University and Research this may be the last
email you receive from me.

Please send any future correspondence, possibly via pigeon, to
mr. Lorenzo Paulatto
under Roiano Railway Bridge - Pillar 2
34136, Trieste

Donations in food, coins, booze and processor time are warmly welcome.

? 
>-- next part --
>An HTML attachment was scrubbed...
>URL: 
>http://www.democritos.it/pipermail/pw_forum/attachments/20081203/82805ee4/attachment-0001.htm
> 

>------

>Message: 3
>Date: Wed, 03 Dec 2008 14:03:55 +0

[Pw_forum] Interprution of running pw.x (CRASH file)

2008-12-08 Thread loc duong ding

Dear,


The CRASH file content of the error is:

%%
task # 7
from pzpotrf : error # 68
problems computing cholesky decomposition 
%%?
%%
task # 7
from pzpotrf : error # 55
problems computing cholesky decomposition 
%%
Best regards,
Loc Duong Dinh
SAINT, Sungkyunkwan University, South Korean.


  
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081208/db72178c/attachment.htm

[Pw_forum] Interprution of running pw.x

2008-12-08 Thread loc duong ding

Dear,


I?get a strange error when running pw.x. The error is:

?total energy? =? -313.00559496 Ry
 Harris-Foulkes estimate?? =? -314.62641196 Ry
 estimated scf accuracy??? http://www.democritos.it/pipermail/pw_forum/attachments/20081208/9adf8f04/attachment.htm

[Pw_forum] Error while writing to file

2008-12-03 Thread loc duong ding

Dear all,

I try to run PWscf in Alpha E45. I got the error:

from davcio : error #??? 10? 
error while writing to file

This doesn't happen with another machines.

Sincerely,
---
Loc Duong Dinh
Carbon Nanotube Research Lab,
Sungkyunkwan University, Suwon, South Korean.?



  
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081203/82805ee4/attachment.htm

Re: [Pw_forum] Smearing Problem

[Pw_forum] davcio problem again

[Pw_forum] Frequency vibration at gamma point from dynmat.x and q2r.x + matdyn.x

[Pw_forum] pseudo-potential from dacapo

[Pw_forum] Pressure along the z-direction of slab

[Pw_forum] Pressure along the z-direction of slab

[Pw_forum] How to draw the wave function

[Pw_forum] How to draw the wave function

[Pw_forum] How to draw the wave function

[Pw_forum] Pw_forum Digest, Vol 40, Issue 29

[Pw_forum] How to draw the wave function

[Pw_forum] Raman cross section calculation- From basic

[Pw_forum] band structure of graphene-size effect of unit cell

[Pw_forum] Computing Second order response

[Pw_forum] Computing Second order response

[Pw_forum] Computing Second order response

[Pw_forum] Raman intensities

[Pw_forum] Computing Second order response

[Pw_forum] Pw_forum Digest, Vol 35, Issue 63

[Pw_forum] IR-Raman calcualtion

[Pw_forum] Stress contraint

[Pw_forum] How to calculate the isotope effect

[Pw_forum] How to calculate the isotope effect

[Pw_forum] Lowdin charge problem

[Pw_forum] Difinition of V_bare and electric field potential

[Pw_forum] Problem when compile Quantum espresso (CVS)

[Pw_forum] Problem with parallel running by mpich2

[Pw_forum] Work function of Carbon nanotube

[Pw_forum] Definition of Fermi level in PWscf

[Pw_forum] Definition of Fermi level in PWscf

[Pw_forum] Error with Xcryden for view input and output of pwscf file

[Pw_forum] Error while writing to file

[Pw_forum] Interprution of running pw.x (CRASH file)

[Pw_forum] Interprution of running pw.x

[Pw_forum] Error while writing to file

35 matches

Site Navigation

Mail list logo

Footer information