Re: [Pw_forum] Negative frequency in phonon calculation

[Sanjeev Gupta]

The reason of negative frequencies are :
1. Look you pseudopotential perhaps use another and see.
2. Your structure is not well optimized.

and many...

wishes
sanjeev


On Sun, Dec 13, 2015 at 8:02 PM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:

> Dear Sir/Madam
>
>
>
> I am a quantum espresso user and interested in phonon calculation of BN
> doped two dimensional system. For these first of all I have checked the ecut
> off convergence and taking this ecutwfc value checked the K-point
> convergence. After taking this ecutwfc and k-point value, I have optimized
> the structure with ‘VC-relax option’ with convergence criteria
>
> “etot_conv_thr = 1.0D-16,
>
>  forc_conv_thr = 1.0D-16,”.
>
>
>
> Taking the relaxed position and cell parameter I have checked the suitable
> lattice constant for which energy is minimum by using the script…
>
>
>
> …
>
> #!/bin/sh
>
> ….
>
> 
>
> 
>
> for a in `seq -w 0.995 0.001 1.005 `
>
> do
>
> ……..
>
> 
>
> …….
>
> cat > $MOL.$a.in << EOF
>
> 
>
> calculation='relax',
>
> restart_mode='from_scratch',
>
> ……….
>
> …….
>
> …..
>
> ………
>
> /
>
> CELL_PARAMETERS alat
>
> `echo $a*12.901074275 | bc -l` 0.0  0.0
>
> `echo $a*6.45053713| bc -l`  `echo $a*11.1726581| bc -l` 0.0
>
>  0.0   0.0  29.0
>
> ATOMIC_SPECIES
>
> C 12.0107 C.pz-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS (crystal)
>
> .
>
> ……..
>
> …..
>
> 
>
> …
>
> …..
>
> ……
>
>
>
> Then taking the lattice constant for which energy is minimum and the
> atomic position we have calculated phonon dispersion curve, but found
> negative frequency.
>
>
>
> I am confused is there any mistake in my procedure.
>
>
>
> Could anyone please guide me how this negative frequency will be
> disappear? Any help will be thankfully acknowledged.
>
>
>
> Thanking you.
>
>
>
> Sincerely
>
> Barnali Bhattacharya
>
> Ph.D student
>
> Department of physics
>
> Assam University
>
>
>
>
>
>
>
>
>
> 
>  This
> email has been sent from a virus-free computer protected by Avast.
> www.avast.com
> 
> <#1519ea7e51a8ace0_DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] problem

[Sanjeev Gupta]

what is "problem"?

thanks
sanjeev

On Wed, Jul 8, 2015 at 11:18 AM, Surykant Mishra 
wrote:

> Sir,
> I am a phd scholar from India, Sir i am getting problem while installing
> "Quantum Espresso" so kindly help me for installation of the same..
>
> Thank You
>
> Suryakant Mishra
> Indian Institute of Technology Indore
>
> On Wed, Jul 8, 2015 at 10:20 AM, Surykant Mishra  > wrote:
>
>> Sir,
>> I am a phd scholar from India, Sir i am getting problem while installing
>> "Quantum Espresso" so kindly help me for installation of the same..
>>
>> Thank You
>> Suryakant Mishra
>> Indian Institute of Technology Indore
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

[Sanjeev Gupta]

hello, monolayer is 2D structure hence it need 4*4*1.



On Wed, Jul 1, 2015 at 3:56 PM, ashkan shekaari  wrote:

> Dear users
> Does the 4*4*4 q mesh result in values different from 4*4*1 for a
> monolayer?
> Which is true or more exact?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] regarding supercells in graphene nanoribbons

[Sanjeev Gupta]

Hi, SP

perhaps positions of atom is not correct and they repeat in second layers,
but again with Giovanni reply, share your input so user look and comment
correctly.

SKG

On Tue, Jun 16, 2015 at 8:16 PM, Surender Pratap <
suren1986dhala...@gmail.com> wrote:

> Thanks a lot sir,i have taken width of the ribbon is 4,but now in my
> calculation it is becoming two times ,that means 8 sir,which i am not able
> to understand sir,why it is happening like this sir.Please help me in this
> matter sir.
> regards
>
> Surender Pratap
> Research Scholar
> Physics Department
> BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
> Mob-7891949445
>
>
> *Birla Institute of Technology & Science,* Pilani
>
> Pilani 333031, Rajasthan, India
>
> On Wed, Jun 17, 2015 at 1:59 AM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> Dear S. P.,
>>
>> 8 could be the right or the wrong Number, it depends on which are the
>> orientation and the width of the nanoribbon. How did you choose that
>> number? Nobody will be able to provide help if you do not provide
>> sufficient information.
>>
>> Giovanni
>>
>> Inviato da iPad
>>
>> Il giorno 16/giu/2015, alle ore 14:45, Surender Pratap <
>> suren1986dhala...@gmail.com> ha scritto:
>>
>> Dear all users
>>
>> Can any body tell me please how many atoms are taken into supercells of
>> Hamiltonian,in my calculation of graphene nanoribbons ,i am taking 8,is it
>> right to take 8 ,how 8 are coming i am not able to understand.
>>
>> regards
>>
>> Surender Pratap
>> Research Scholar
>> Physics Department
>> BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)...
>> Mob-7891949445
>>
>>
>> *Birla Institute of Technology & Science,* Pilani
>>
>> Pilani 333031, Rajasthan, India
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] about GGA+U calculation

[Sanjeev Gupta]

Dear Bipul.

One way is that first you perform without U calculation and later you do
with U and take difference. So, might be you will information what you want.

I am not sure I am right, but try..

thanks and regards
sanjeev

On Tue, Dec 23, 2014 at 9:11 PM, Bipul Rakshit  wrote:

>
> Dear PWSCF users,
> I am doing GGA+U calculation for ZnO wurtzite structure. I attached the
> input file for the same.
> My doubt is for using "Hubbard U" we are using two additional tags
> (compared to simple GGA calculation)
>lda_plus_u = .true.,
>   Hubbard_U(1) =8.0, Hubbard_U(2)=0.0,
>
> So I am applying Hubbard U=8 eV on my first species (i.e. Zn) and 0.0 eV
> on Oxygen.
> But how can I understand that this Hubbard U of 8 eV is applied on Zn- d
> states?
> or do I have to specify some additional tags or something?
>
> Kindly help in this matter.
>
> Thanks
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Bonding nature Na-C

[Sanjeev Gupta]

Hi,
you may perform the charge calculation and look insight.

thanks
sanjeev


On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:

> Dear  QE user,
>
> I am doing some calculation with sodium absorbed graphene. I want to see
>  whether the Na-C bond is more metallic or more covalent. Using QE how
> can I do it?
>
> Could anybody please guide me?
>
> Sincerely
>
> Barnali  Bhattacharya
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..

[Sanjeev Gupta]

Hi

The file graphene.scf20.out is not showing any error message.





On Mon, Jul 14, 2014 at 5:01 AM, siddheshwar chopra 
wrote:

> Dear Users,
> I ran the pw.x successfully using 4 processors. But again when I am
> running the same i/p file, I am getting this error:
>
>
> %%
>  Error in routine  read_namelists (5010):
>   reading namelist system
>
>  
> %%
>
>  stopping ...
>
>
> ===
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   EXIT CODE: 1
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
>
> ===
>
> Please tell me how to resolve this issue.
>
> Regards,
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140714/8be72241/attachment.html
 

[Pw_forum] phononi

[Sanjeev Gupta]

Hello

Only looking figure, we can not say. plz post your input and output.


bests
sanjeev


On Fri, Jul 4, 2014 at 6:20 PM, Masoud Avi  wrote:

> Hi, dear all
> I did run the phonon, and there is the problem in result. the part of
> optic is unusual. Image've attached it.
> please help me
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140704/366d8bae/attachment.html
 

[Pw_forum] Reg: To calculate EOS using Quantum espresso.

[Sanjeev Gupta]

yes, it is bulk modulus.


On Sat, May 31, 2014 at 8:33 PM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear Paolo Giannozz Sir,
>
> Thank you very much for your replay.
>
> I gone thorough the the ev.f90 file.
>
> My system is cubic. I created the input file according to the ev.f90.
> i got out file like this bellow
>
>
> # equation of state: birch 1st order.  chisq = 0.9801D-07
> # a0 = 11.11 a.u., k0 = 1829 kbar, dk0 =  3.70 d2k0 =  0.000 emin =
> -301.09409
> # a0 =  5.880 Ang,* k0 = 182.9 GPa*,  V0 = 343.058 (a.u.)^3,  V0 = 50.836
> A^3
>
> #
> # Lat.Par E_calcE_fit   E_diffPressure  Enthalpy
> # a.u.  Ry   RyRyGPa   Ry
> #
>  11.096-301.09469-301.09405-0.00064   0.80 -301.07622
>  11.022-301.09296-301.09279-0.00017   4.69 -300.98618
>  10.947-301.08950-301.08963 0.00014   8.98 -300.88943
>  10.870-301.08408-301.08439 0.00031  13.68 -300.78540
>  10.792-301.07652-301.07685 0.00033  18.86 -300.67353
>  10.714-301.06650-301.06679 0.00029  24.57 -300.55307
>  10.511-301.02888-301.02883-0.5  41.52 -300.20946
>  10.301-300.96888-300.96853-0.00034  63.26 -299.79377
>  10.082-300.87934-300.87948 0.00014  91.37 -299.28816
>
>
> I just want to know one thing. In this file *k0 = 182.9 GPa*  is bulk
> modulus value or something else ?.
>
> Thank you very much in advance.
>
>
>
> On Fri, May 30, 2014 at 4:43 PM, Paolo Giannozzi  > wrote:
>
>> On Thu, 2014-05-29 at 12:41 +0530, Peram sreenivasa reddy wrote:
>>
>> >I want to calculate the equation of state by using Quamtum
>> > Espresso.
>>
>> see code PW/tools/ev.f90
>>
>> P.
>>
>> --
>>  Paolo Giannozzi, Dept. Chemistry,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> *P.V.SREENIVASA REDDY*
>
> *Research ScholarDepartment of Physics *
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140531/8f175c88/attachment.html
 

[Pw_forum] Reg: To calculate EOS using Quantum espresso.

[Sanjeev Gupta]

plz write a small code and can calculate the things.
and look theory: http://en.wikipedia.org/wiki/Equation_of_state
bests
sanjeev


On Thu, May 29, 2014 at 12:11 AM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> Dear PWSCF Forum,
>
>I want to calculate the equation of state by using Quamtum Espresso.
>
> I have the Volume and total energy values for different lattice parameter
> values of the same compound.
>
> Now i want to to calculate the equation of state by using Quantum Espresso.
>
> Please help me.
>
> Thank you very much in advance.
>
> Thanking you.
>
> --
> *P.V.SREENIVASA REDDY*
>
> *Research ScholarDepartment of Physics *
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140529/3b33d588/attachment.html
 

[Pw_forum] Regarding Phonon dispersions

[Sanjeev Gupta]

Hi

Can u provide your SCF input file?

Bests
sanjeev



On Fri, Apr 25, 2014 at 7:04 AM, Kondaiah Samudrala  wrote:

> Dear all,
>
> Can anyone perform Phonon dispersions with LO-TO splitting for body
> centerd tetragonal structure with Quantum espresso??.
>
> I am sure and did LO-TO spllitting calculations at q=0. But, I am really
> worried about implementation of LO-TO splitting in Quantum espresso at q!=0
> cases in semiconductors and insulators Whether it is working for all q
> points or not
>
> with regards
> S. Applakondaiah
> University of Hyderabad
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140425/0ecac7fe/attachment.html
 

[Pw_forum] phonon parallelism

[Sanjeev Gupta]

Hi

can u follow this link:
http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf

bests
sanjeev


On Wed, Apr 16, 2014 at 3:46 AM, Uri Argaman wrote:

> Dear QE users
> I'm doing a phonon calculation with 4 q-points in each direction in
> hexagonal lattice. As a result, the program ph.x calculate 12 dynamical
> matrices, each matrix have a different run time (most of the time there is
> a dig difference). What is the best parallelization in cases like this?
> Thank you
> Uri Argaman
> Ben-Gurion University
> Israel
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140416/2a2b87ad/attachment.html
 

[Pw_forum] negative phonon frequencies for 1-D polymer chain

[Sanjeev Gupta]

good.
can you take one more test to  change the pseudo and see. May be I am wrong
but see.






On Sun, Apr 13, 2014 at 11:02 PM, ankit jain wrote:

> I have tried acoustic sum rule and it does not change negative
> frequencies.
> I have rerun calculations with several different parameters and seems to
> have modified my vc-relax output file. I am re-running it and will send it
> as soon as it is done.
>
>
> On Mon, Apr 14, 2014 at 1:51 AM, Prasenjit Ghosh  gmail.com>wrote:
>
>> Did you try using the acoustic sum rule and see whether the imaginary
>> frequencies are still there? Also can I have a look at the vc-relax output
>> file?
>>
>> Prasenjit
>>
>>
>> On 14 April 2014 11:10, ankit jain  wrote:
>>
>>> Hello Prasenjit,
>>>
>>> I am getting negative phonon frequencies for non-gamma points also.
>>> After structure optimization, the total force is 0.20 Ry/au and
>>> pressure is -0.24 kbar.
>>>
>>> I am using ecutwfc of 100 Ry, which is converged with respect to the
>>> total energy of the system. I am not able to do convergence with respect to
>>> phonon modes as some modes have negative frequencies. Is there a way to do
>>> ecutwfc convergence for phonon modes without calculating phonon frequencies?
>>>
>>> I am atatching my pw.in, ph.in pw.out and ph.out files (which I forgot
>>> to attch in my original mail) here.
>>>
>>> Thanks,
>>> ANkit Jain
>>>
>>>
>>> On Mon, Apr 14, 2014 at 1:29 AM, Prasenjit Ghosh <
>>> prasenjit.jnc at gmail.com> wrote:
>>>
 For which q-point are you getting the imaginary modes? If it is at
 gamma, then it may be related to the instability in the structure, if it is
 at other q-points, may be lattice parameter is not properly optimized. How
 large is the stress you are getting at the end of the vc-relax calculation
 (when the code recalculates the total energy, stress and forces with the
 optimized lattice parameters & atomic positions). Also have you checked the
 convergence of the phonon modes with ecutwfc because typically the phonons
 converge much slowly with the size of the basis set than other parameters?

 With regards,

 Prasenjit


 On 13 April 2014 21:55, Ankit  wrote:

> Hello QE developers and users,
>
> I am trying to calculate phonon dispersion using ph.x and matdyn.x
> routines of QE and I am stuck woth negative frequencies for a while
> now.
>
> I have a 1-D chain of polyethylene which has 6 atoms in the unit-cell.
> The polymer chain is aligned in z-direction and I have added vacuum on
> x- and y- direction. I did the structure relaxation and I am getting
> total force after relaxtion as 0.20, which I guess is sufficiently
> small.
>
> After relaxation, when I am trying to calculate phonon dispersion using
> ph.x and matdyn.x I am getting netting frequencies for some of the
> phonon modes. I  searched online and on QE mailing list and tried
> couple
> of different things:
>
> 1. The negative frequencies are appearing for non-gamma point as well,
> so I guess its not a ASR issue. Anyway, I am using ASR but even after
> this I am getting negative frequencies.
> 2. I reduced my tr2_ph and conv_thr to 1.0d-14 and 1.0d-15 which I
> guess
> are very small as suggested on QE FAQs.
> 3. I checked phonon mode shapes for modes with negative frequencies and
> they do not look like rotational mode.
> 4. I tried changing number of k points from 6 to 12 in z direction but
> this is also not the cause.
>
> I am really stuck here and not sure about the cause of negative
> frequencies. With vc-relax, my structure is getting relaxed which I
> guess means my structure is stable. But then I am not sure why I am
> getting negative frequencies.
>
> I really appreciate any help or suggestions.
>
> Thanks,
>
> Ankit Jain
> IIT Indore,
> Indore,
> India
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



 --
 PRASENJIT GHOSH,
 IISER Pune,
 Dr. Homi Bhabha Road, Pashan
 Pune, Maharashtra 411008, India

 Phone: +91 (20) 2590 8203
 Fax: +91 (20) 2589 9790

 ___
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> PRASENJIT GHOSH,
>> IISER Pune,
>> Dr. Homi Bhabha Road, Pashan
>> Pune, Maharashtra 411008, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> 

[Pw_forum] negative phonon frequencies for 1-D polymer chain

[Sanjeev Gupta]

what is kind of pseudopotential?
How much k-point?


wishes
sanjeev


On Sun, Apr 13, 2014 at 9:25 AM, Ankit  wrote:

> Hello QE developers and users,
>
> I am trying to calculate phonon dispersion using ph.x and matdyn.x
> routines of QE and I am stuck woth negative frequencies for a while now.
>
> I have a 1-D chain of polyethylene which has 6 atoms in the unit-cell.
> The polymer chain is aligned in z-direction and I have added vacuum on
> x- and y- direction. I did the structure relaxation and I am getting
> total force after relaxtion as 0.20, which I guess is sufficiently
> small.
>
> After relaxation, when I am trying to calculate phonon dispersion using
> ph.x and matdyn.x I am getting netting frequencies for some of the
> phonon modes. I  searched online and on QE mailing list and tried couple
> of different things:
>
> 1. The negative frequencies are appearing for non-gamma point as well,
> so I guess its not a ASR issue. Anyway, I am using ASR but even after
> this I am getting negative frequencies.
> 2. I reduced my tr2_ph and conv_thr to 1.0d-14 and 1.0d-15 which I guess
> are very small as suggested on QE FAQs.
> 3. I checked phonon mode shapes for modes with negative frequencies and
> they do not look like rotational mode.
> 4. I tried changing number of k points from 6 to 12 in z direction but
> this is also not the cause.
>
> I am really stuck here and not sure about the cause of negative
> frequencies. With vc-relax, my structure is getting relaxed which I
> guess means my structure is stable. But then I am not sure why I am
> getting negative frequencies.
>
> I really appreciate any help or suggestions.
>
> Thanks,
>
> Ankit Jain
> IIT Indore,
> Indore,
> India
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140413/b4a93799/attachment.html
 

[Pw_forum] Convergence problem for relax calculation

[Sanjeev Gupta]

as suggested by other.
try to consider metallic nature and use different value of degauss and see
plot of total energy.
hopefully, it will work!

enjoy

sanjeev


On Thu, Mar 6, 2014 at 12:27 PM, Bramha Pandey wrote:

> Hi Mitul,
> As Prof. Paolo has pointed out that this system shows nature of metal so
> do the calculation treating it as a metal.
> In  module, You have to write down the below three terms.
>
> occupations  =  'smearing' ,
>smearing  =  'mp' ,  > this is may be others also
> see the input file of PW.
>degauss  =  0.05 ,  >> this value is a arbitrary
> value, Start form it and see whether you calculation converges or not, if
> not then by changing this degauss and smearing from lower to higher.
> In my observation if you apply more degauss value, the total energy will
> be reduced so this can not be the minimum total energy. Please see the PW
> forum at this points, you will get alot information regarding this issue.
>
>
> On Thu, Mar 6, 2014 at 12:09 PM, Mitul Mundra  wrote:
>
>> I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation
>> is still not converging. In my calculations, I didn't add degauss in my
>> input file, so it was using the default value of 0. Can you please suggest
>> how much should I keep my degauss value at? Also, should I change smearing?
>>
>> Thanks
>> Mitul Mundra
>> Final year Dual Degree Student
>> Department of Chemical Engineering
>> IIT Kanpur
>>
>>
>> On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey > gmail.com>wrote:
>>
>>> Dear Mitul and Chugh,
>>> (1) points will not affect any more and ignored by code itself.
>>>
>>> (2) points is a valid point because you are using
>>> ecutwfc = 40,
>>>  ecutrho = 320,
>>> But by seeing the Si and Li USPP pseudo, it is suggested that
>>> ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80
>>> and check convergence at that value.
>>> ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo.
>>> so it may be set 80*11=880
>>>
>>> By setting these parameters see the calculation if it is converged, if
>>> not try from degauss as suggested earlier.
>>>
>>>
>>>
>>> On Wed, Mar 5, 2014 at 1:10 PM,  wrote:
>>>
 Mitul

 1.  namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'.
 2. Are you taking converged values of ecutwfc and ecutrho (if not, first
 optimize these two)?

 Hope this helps!

 Manjusha
 Department of Chemistry
 IIT Kanpur


 > Dear QE users,
 >
 > I am a beginner in electronic structure calculations and I have been
 > trying
 > to do relax calculations for my system. The input and output files are
 > attached along with this mail. My calculations are not converging and
 I
 > have tried a number of changes discussed on our forum earlier. I have
 > changed the value of mixing_beta from 0.7 to 0.3, I have also
 increased
 > ecutrho from 160 to 240 to 320 as I am using ultrasoft
 pseudopotentials.
 > But all my efforts have been futile till now. I would be extremely
 > thankful
 > if anyone could suggest me something which can help my calculations
 > converge.
 >
 > Thanks
 > Mitul Mundra
 > Final year Dual Degree Student
 > Department of Chemical Engineering
 > IIT Kanpur
 > ___
 > Pw_forum mailing list
 > Pw_forum at pwscf.org
 > http://pwscf.org/mailman/listinfo/pw_forum


 ___
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum

>>>
>>>
>>>
>>> --
>>> Thanks and Regards
>>> Bramha Prasad Pandey
>>> GLA University
>>> Mathura (U.P)
>>> INDIA.
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> GLA University
> Mathura (U.P)
> INDIA.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140306/515b2636/attachment.html
 

[Pw_forum] Bulk modulus calculation

[Sanjeev Gupta]

Hi

For bulk modulus, energy Vs lattice const., is always welcome.
Otherway, there are lot of discussions on PWSCF forum, as one of by Prof.
Eduardo Menendez.


http://exciting.wdfiles.com/local--files/lithium-energy-vs-strain-calculations/elastic-paper.pdf
and http://exciting-code.org/elastic

download it take espresso i/o files.

enjoy the day!

bests
sanjeev


On Thu, Mar 6, 2014 at 9:32 AM, vicky singh  wrote:

> Dear QE users
>I am calculating the bulk modulus using the ev.x executable. The bulk
> modulus obtained is extremely sensitive to the number of data i use in the
> lattice parameter vs energy table. if i use three values a-x, a, a+x, where
> a is the equilibrium lattice parameter and x is 0.01 or 0.02 bohr the value
> of bulk modulus is very high as compared to i use 5 or 10 data. Bulk
> modulus is the double derivative if energy w.r.t. equilibrium lattice
> parameter.
>What should be the best method to obtain the bulk modulus of the
> system. Also if you can provide any tutorial or help to calculate other
> elastic constant it will be extremely helpful.
>
> Vicky Singh
> RA, Bangalore
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140306/78e2b5c1/attachment.html
 

[Pw_forum] forming super cell - reg.,

[Sanjeev Gupta]

Dear Muthu

Plz follow the following link:
http://qe-forge.org/pipermail/pw_forum/2009-April/087059.html
there is plenty ways to create supercell.

bests
sanjeev


On Tue, Jan 21, 2014 at 5:27 PM, Muthu V wrote:

> Dear QE users
>
> i want to create supercell of Si and iO2 from their unitcell. i searched
> and there are some topics on this issue in this forum
>
> *Tone Kokalj* tone.kokalj at ijs.si
> 
> *Wed Mar 21 11:24:27 CET 2012*
>
> nut it still not working for both Si and TiO2. can anyone help in this
> regard. ie how to get atomic coordinates of super cell build using xcrysden.
>
> thank you
>
> *_ *
>
>
>
> *Muthu.V Madurai Kamaraj University __*
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140121/49b26ed5/attachment.html
 

[Pw_forum] thin film

[Sanjeev Gupta]

in addition, you can use many graphical packages or better way use xcrysden
and define the unit cell and then play around it. Further, I would like to
say read first solid state physics book for it.

bests
sanjeev


On Mon, Nov 18, 2013 at 5:12 PM, Yue-Wen Fang  wrote:

> You can try to use pwgui in Quantum Espresso. Personally, there are many
> ways to generate the positions.
> For example, you can write a fortran program to export them, or just write
> the positions based on the geometry.
>
> 2013/11/19 Halima Zaari 
>
>> some one help me pleaze haw i can generate the atomic position and the
>> vaccumm  of thin film (monolayer bilayer ...)
>> thank you in advance
>>
>> --
>> H.ZAARI
>> PhD Student in laboratory of magnetism and physics of high energy
>> Faculty of Sciences in Rabat - Morocco
>> Email:
>> * halimazaari at gmail.com *
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> 
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of 
> Education
> East China Normal University  
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20131118/8e930212/attachment.html
 

[Pw_forum] vc-relax calculation

[Sanjeev Gupta]

can you post the error?

bests
sanjeev


On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi  wrote:

>
> *hi*
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> *dear all, thanks  for reply to my earlier question. i want to optimize
> graphene , but i have problem in vc-relax calculation. my input is :
>   calculation = 'vc-relax' ,  restart_mode='from_scratch'
> prefix='gs32'  wf_collect =.true  pseudo_dir =
> '/home/ehsan/espresso/upf_files/',   outdir
> ='/home/ehsan/espresso/tmp/'/  ibrav=0  nat=32  ntyp=1  nbnd=128
> ecutwfc=45  ecutrho=450/  mixing_beta=0.7  conv_thr = 1.0e-12
> //CELL_PARAMETERS {angstrom} 9.838048590.
> 0. 4.919024298.52000. 0.
> 0.   12.ATOMIC_SPECIESC 12.011 C.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom} C  3.074390181.77499927
> 0.00160788 C  0.614878040.35499985
> 0.00032158 C  5.533902331.77499927
> 0.00160788 C  7.993414481.774999270.00160788
>  C 10.452926621.77499927
> 0.00160788 C  3.074390180.35499985
> 0.00032158 C  5.533902330.35499985
> 0.00032158 C  7.993414480.354999850.00032158
>  C  4.304146263.90499840
> 0.00353734 C  5.533902336.03499752
> 0.00546680 C  6.763658408.16499665
> 0.00739626 C  1.844634112.484998980.00225103
>  C  3.074390184.61499811
> 0.00418049 C  4.304146266.74499723
> 0.00610995 C  6.763658403.90499840
> 0.00353734 C  7.993414486.034997520.00546680
>  C  9.223170558.16499665
> 0.00739626 C  9.223170553.90499840
> 0.00353734 C 10.452926626.03499752
> 0.00546680 C 11.682682708.164996650.00739626
>  C 11.682682703.90499840
> 0.00353734 C 12.912438776.03499752
> 0.00546680 C 14.142194848.16499665
> 0.00739626 C  4.304146262.484998980.00225103
>  C  5.533902334.61499811
> 0.00418049 C  6.763658406.74499723
> 0.00610995 C  6.763658402.48499898
> 0.00225103 C  7.993414484.614998110.00418049
>  C  9.223170556.74499723
> 0.00610995 C  9.223170552.48499898
> 0.00225103 C 10.452926624.61499811
> 0.00418049 C 11.682682706.744997230.00610995
> K_POINTS {automatic}16 16 1 0 0 0*
>
>
> *but espresso give error. please help me to insert correct input for
> variable relax calculation. *
>
> *ehsan targholi *
>
> *graduate student of chemistry department of iust *
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20131110/f2357c19/attachment.html
 

[Pw_forum] Phonon dispersion

[Sanjeev Gupta]

Hi

Use Xcrysden to generate the q-points.

thanks
sanjeev


On Thu, Oct 3, 2013 at 8:46 AM, Chukwuemeka Okoye wrote:

> Dear Users,
>
> I need your assistance to enable me  generate the q-points along the path
> for say, a bcc structure,
> for use in calculating the phonon frequencies i.e  in matdyn.in: for
> example along the path
> Gamma - H - P - Gamma - N for bcc or  Gamma - X -  M - Gamma - R  for
> simple cubic
>
> Thanks.
>
> C M I Okoye
>
>
>
> =
>
>
> Chukwuemeka M I Okoye
> Department of Physics and Astronomy,
> University of Nigeria,
> Nsukka.
> Enugu State,
> NIGERIA.
> Phone: +234-7038766990
> +234-8053310658
> E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20131003/7531b825/attachment.html
 

[Pw_forum] phonon calculation with no convergence

[Sanjeev Gupta]

It is common problem, please try to look FAQ from the website.
Further, one possible help to use alpha_mix and  nmix_ph, may solve your
problem.

Bests
S


On Thu, May 30, 2013 at 6:45 PM,  wrote:

> Dear all,
> I am doing phonon calculation.
> and it ends  with error "No convergence has been achieved "
>
> "  End of self-consistent calculation
>
>  No convergence has been achieved
>  "
>
> How can I solve it? Any suggestion will be apprecieted.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130530/051dcafa/attachment.html
 

[Pw_forum] Getting NaN values in QHA calculations

[Sanjeev Gupta]

Dear Peram,

I am suspecting some imaginary frequencies in .fc file may lead to NaN.
Another issue may be not complied correctly. Did you tried  the reproduce
the result another machine? did you got same error?

Looking to see your mail, it indicate something missing:
mv: cannot stat `Displacements': No such file or directory
equivalent atomic symbols are not found

be sure these things and let me know.

Best
Sanjeev


2013/5/28 Peram sreenivasa reddy 

> Dear Users,
>
> While i am doing QHA calculations I am not able to get
> mean square displacements and in case.QHA.out file NaN values are coming in
> F_vibration and entropy places. While running it is showing as below..
>
> forrtl: severe (24): end-of-file during read, unit 5, file stdin
> Image  PCRoutineLine
> Source
> Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
> Mean_square_displ  0047C095  Unknown   Unknown  Unknown
> Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
> Mean_square_displ  0040537F  Unknown   Unknown  Unknown
> Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
> Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
> Mean_square_displ  00401349  Unknown   Unknown  Unknown
> Mean_square_displ  004011CC  Unknown   Unknown  Unknown
> Mean_square_displ  00488554  Unknown   Unknown  Unknown
> Mean_square_displ  004010A1  Unknown   Unknown  Unknown
> mv: cannot stat `Displacements': No such file or directory
> equivalent atomic symbols are not found
> forrtl: severe (24): end-of-file during read, unit 5, file stdin
> Image  PCRoutineLine
> Source
> Mean_square_displ  0047D58D  Unknown   Unknown  Unknown
> Mean_square_displ  0047C095  Unknown   Unknown  Unknown
> Mean_square_displ  00434CF0  Unknown   Unknown  Unknown
> Mean_square_displ  0040537F  Unknown   Unknown  Unknown
> Mean_square_displ  00404BB2  Unknown   Unknown  Unknown
> Mean_square_displ  0041A24C  Unknown   Unknown  Unknown
> Mean_square_displ  00401349  Unknown   Unknown  Unknown
> Mean_square_displ  004011CC  Unknown   Unknown  Unknown
> Mean_square_displ  00488554  Unknown   Unknown  Unknown
> Mean_square_displ  004010A1  Unknown   Unknown  Unknown
> mv: cannot stat `Displacements': No such file or directory
>  ndiv from file === 343
>  ndiv=== 343
> 5.00   12.043924100.00783003   NaN   NaN
>10.00   12.043924100.00783003   NaN   NaN
>15.00   12.043924100.00783003   NaN   NaN
>20.00   12.043924100.00783003   NaN   NaN
>25.00   12.043924100.00783003   NaN   NaN
>30.00   12.043924100.00783003   NaN   NaN
>35.00   12.043924100.00783003   NaN   NaN
>40.00   12.043924100.00783003   NaN   NaN
>45.00   12.043924100.00783003   NaN   NaN
>50.00   12.043924100.00783003   NaN   NaN
>55.00   12.043924100.00783003   NaN   NaN
>60.00   12.043924100.00783003   NaN   NaN
>65.00   12.043924100.00783003   NaN   NaN
>70.00   12.043924100.00783003   NaN   NaN
>75.00   12.043924100.00783003   NaN   NaN
>80.00   12.043924100.00783003   NaN   NaN
>85.00   12.043924100.00783003   NaN   NaN
>90.00   12.043924100.00783003   NaN   NaN
>95.00   12.043924100.00783003   NaN   NaN
>   100.00   12.043924100.00783003   NaN   NaN
>   105.00   12.043924100.00783003   NaN   NaN
>   110.00   12.043924100.00783003   NaN   NaN
>   115.00   12.043924100.00783003   NaN   NaN
>   120.00   12.043924100.00783003   NaN   NaN
>   125.00   12.043924100.00783003   NaN   NaN
>   130.00   12.043924100.00783003   NaN   NaN
>   135.00   12.043924100.00783003   NaN   NaN
>   140.00   12.043924100.00783003   NaN   NaN
>   145.00   12.043924100.00783003   NaN   NaN
>   150.00   12.043924100.00783003   NaN   NaN
>   155.00   12.043924100.00783003   NaN   NaN
>   160.00   12.043924100.00783003   NaN   NaN
>   165.00   12.043924100.00783003   NaN   NaN
>   170.00   12.04392410

[Pw_forum] primitive cell for slab calc

[Sanjeev Gupta]

Dear Vijaya,


On Tue, May 28, 2013 at 7:51 AM, vijaya subramanian wrote:

> Hi
> For a slab calculation I use ibrav=0 and set up my unit cell
> such that the last row and column of atoms is omitted.
> When using xcrysden I see no overlapping atoms and
> am able to get extended cells with the correct number of atoms
> etc.  I just want to make sure that what I am doing is correct.
>

how we can say weather u r doing correct or not?


> Thanks
> Vijaya
> UNM
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130529/278d57b5/attachment.html
 

[Pw_forum] "Raman activities" do not converge

[Sanjeev Gupta]

Dear Wang

In my guess, the converging mostly depends on choosing pseudopotential, so
may be it is the problem, that you are not getting converge Raman activity.
Otherhand, can you check your structure as well as, but i am not sure.

Best
Sanjeev


On Wed, May 29, 2013 at 5:22 AM, xirainbow  wrote:

> Dear all:
> I calculated the "Raman activity" of diamond(Carbon) using
> QE-5.0.
> The "Raman activity" changes too much with ecutwfc.
> Could you give me some help?
>
> Calculational results of "Raman activity variation with ecutwfc"
> ("14*14*14 kmesh).
>ecutwfc(Ry)  Freq(cm-1)  Raman activity(A^4/amu)
>65 1330.23  68.9754
>100   1330.65  68.9674
>110   1330.50  3066.0811
>120   1330.48  15.1570
>130   1330.47  68.9545
>
> The following is input of pw.x and ph.x:
> INPUT of SCF:
>  
> calculation='scf',
> disk_io='low',
> restart_mode='from_scratch',
> prefix='diamond.$i'
> pseudo_dir = '/home/lykong/hwang/espresso-5.0/pseudo',
> outdir='/home/lykong/hwang/tmp'
>  /
>  
> ibrav = 0, celldm(1) = 1.8897268436, nat= 2, ntyp= 1,
> ecutwfc = $i
>  /
>  
> mixing_beta = 0.7
> conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  C   12.01   C.pw-mt_fhi.UPF
> ATOMIC_POSITIONS {crystal}
> C   0.0 0.0 0.
> C   0.25000 0.25000 0.2500
> CELL_PARAMETERS
>1.758613117   1.758613117   0.0
>1.758613117   0.0   1.758613117
>0.0   1.758613117   1.758613117
>
>
> INPUT of PHONON:
> phonons of diamond at Gamma
>  
>   tr2_ph=1.0d-14,
>   alpha_mix=0.7
>   prefix='diamond.$i'
>   epsil=.true.,
>   lraman=.true.,
>   amass(1)=12.01,
>   outdir='/home/lykong/hwang/tmp'
>   fildyn='diamond.$i.dynG',
>   reduce_io=.TRUE.
>  /
> 0.0 0.0 0.0
>
>
>
> --
> 
> Hui Wang
> School of physics, Fudan University, Shanghai, China
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130529/6b4981c5/attachment.html
 

[Pw_forum] phonon properties

[Sanjeev Gupta]

It is better to read first PWSCF documents as well as see the tutorials
like:
http://www.quantum-espresso.org/?page_id=42, and follow the activity like
http://cdsagenda5.ictp.trieste.it/html_trees_links/1590597488/

Bests
Sanjeev


On Sun, Mar 10, 2013 at 7:58 AM, Shiva Mokhavat wrote:

> dear all
> how can I calculate phonon properties?
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130310/2bf4bc87/attachment.html
 

[Pw_forum] EELNE Spectra

[Sanjeev Gupta]

Dear PWSCF users

I am interested to calculated the Electron Energy Loss Near-Edge Fine
spectra. I would like to know weather PWSCF can calculate?
suggest.



Best Regards
Sanjeev



-- 
Dept. of Physics
Michigan Technological University
1400 Townsend Drive
Houghton
MI 49931, USA
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121212/5836d390/attachment.html
 

[Pw_forum] Compute Debye temperature

[Sanjeev Gupta]

Please do not mail again -again.
1. with PWSCF package, find utility QHA, read and install.
see this post:
http://www.democritos.it/pipermail/pw_forum/2011-October/022205.html.
I also suggest, please read this good article also,
http://arxiv.org/abs/1112.4977v1

Further, read solid state Physics, like : "Solid State Physics: Neil W.
Ashcroft, N. David
*Mermin*
"

bests

sanjeev



On Fri, Dec 7, 2012 at 3:00 AM, Yue-Wen Fang  wrote:

> Dear all,
>
> when computing *superconductivity*, I am puzzled by following questions:
> *1. *How to compute the *Debye temperature* in PWSCF?
> *2. *Can  *lambda.x* or (and)  *debye.x* calculate the Debye temperature?
> *3. *What are the *differences between lambda.x and  debye.x*? What* theory
> (or formula) *are they depend on?
> Any comments and suggestions are welcome?
> Thank you!
>
>
>
> --
>
> 
> Yue-Wen FANG, PhD candidate
> Key Laboratory of Polar Materials and Devices, Ministry of 
> Education
> East China Normal University 
> Phone: +86-18321726131
> I will persist until I succeed!
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dept. of Physics
Michigan Technological University
1400 Townsend Drive
Houghton
MI 49931, USA
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121207/7067cbbc/attachment.html
 

[Pw_forum] Efermi in band structure calculations

[Sanjeev Gupta]

you have to give small smearing.

best
SKG

On Thu, Nov 29, 2012 at 9:54 AM, C  wrote:

>  hm... there is no 'Fermi' in scf.out file
>
> and therefore grep Fermi scf.out (of course I use here  the file name used
> in my calculations)
> does not give me anything
>
> maybe I need to add some parameter to the input file before calculations
> to get Efermi in  the output?
>
> ___
> Sergey
>
>
> On 11/29/2012 2:27 AM, zahra vatankhah wrote:
>
> Hello,
> The value of Efermi is in the output of scf run. you can type : grep Fermi
> scf.out , (where scf.out is the name of the output file of scf run) and get
> the Efermi.
>
>  Vatankhah
>
> On Thu, Nov 29, 2012 at 4:28 AM, C  wrote:
>
>> Hello,
>> I was going through tutorial about making band structure calculations.
>> (it is available here
>> http://people.sissa.it/~degironc/QE-Tutorial/tutorial_pwscf_ex.pdf)
>>
>> Could somebody please help me to understand how the author chose the
>> values in these entries.
>>
>> Efermi > 6.337
>> deltaE, reference E (for tics) 1.0, 6.337
>>
>>   __
>> Sergey
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dept. of Physics
Michigan Technological University
1400 Townsend Drive
Houghton
MI 49931, USA
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20121129/371145b3/attachment.html
 

[Pw_forum] Density of states

[Sanjeev Gupta]

Yes, no further change is required.

best
skg

On Sun, Sep 16, 2012 at 8:15 AM, Sohail Ahmad wrote:

>
> Dear QE Users
>
> I am trying to find DOS for MoS  using version 5.0.1
>
> I have already done this using version 4.2.1 around one month back
>
> The only difference i noticed that i have to use  instead of 
> and rest others i believe it should be same
>
> Can anyone help me in this regard ??
>
> Input file is attached
>
> 
> outdir = './OUT'
> prefix  = 'MoS'
> Emin = -7.00, Emax = 13.00
> DeltaE = 0.001,
> fildos = 'MoS.dos.dat'
>
> -
>
> *Sohail Ahmad*
>
> Assistant Professor
>
> Department of Physics
>
> King Khalid University
>
> Abha, Saudi Arabia
>
>
>
> Contact:   +966 (0) 556776986 (M)
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120916/e341208e/attachment.htm
 

[Pw_forum] from frc_blk : error #

[Sanjeev Gupta]

Dear PWSCF user
Greetings



*For Phonon calculation:*
After successfully running q2r.in. But matdyn.in running

 amass(1)=65.409,
amass(2)=15.9994,
asr='crystal',
flfrc='zno.fc',
flfrq='zno.freq'
/
...
.

I am getting this error like this

 %%
 task # 0
 from frc_blk : error # 1
 wrong total_weight
 %%

Please suggest me.
Best Regards
Sanjeev





-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120802/528d5806/attachment.htm
 

[Pw_forum] LDA+U with phonon

[Sanjeev Gupta]

Dear PWSCF users.

I would like to know the present status of use LDA+U in phonon calculation.
Further, the problem in rare-earth materials due to f-electron need
justification, how we overcome this issue in phonon calculations?

Please suggest me.
Best Regards
Sanjeev

-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120420/71f9e547/attachment.htm
 

[Pw_forum] vc-relax for a Magnetic atom

[Sanjeev Gupta]

Dear Ali,

It is bad habit. This is forum, where you can put input file, so expert can
find the mistake.  Another, thing it is good if you provide
your affiliation, so we can know whom i am talking.

My best suggestion, read tutorial and do examples. Really very helpful.
Thanks
Sanjeev

On Wed, Nov 23, 2011 at 1:36 PM, Ali ALLAM  wrote:

>
>
> Dear All
>
> I want to calculate the vc-relax for a magnetic atom, like the manganese
> Mn.
>
> I try to do it, but always , i obtain errors and the calculation is not
> good at all.
>
> So what should i add in my input to obtain a better calculation for Mn.
>
> Can anybody send for me to ali.allam2 at hotmail.com an example for the
> vc-relax for a magnetic atom.
>
> Thanks
>
> Ali
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2023/24690edb/attachment.htm
 

[Pw_forum] Raman spectra calculation using QE

[Sanjeev Gupta]

see the examples of espresso. there u can find the answer of your question.

wishes
SKG

On Tue, Nov 1, 2011 at 9:56 AM, bhabya sahoo  wrote:

> can u explain me the procedure for calculating ramman spectra in esp[resso
>
> i am a new user
>
>
>
>
>
>
> b d sahoo
> mumbai barc
>
>
> On Tue, Nov 1, 2011 at 2:10 AM, wumindt2  wrote:
>
>> Dear All,
>>
>> I calculated the Raman intensity of quartz and got the result shown below.
>> To plot the Raman spectra, colume [cm-1] should be the x axis, is colume
>> [Raman]
>> exactly the y axis?  And what's the meaning of the [depol] colume?
>>
>> By the way, since epsil can only be calculated at q=0, does it mean there
>> is no convergence test of Raman spectra with respect to q point?
>>
>> Thanks for any help!
>> "
>> IR cross sections are in (D/A)^2/amu units
>> Raman cross sections are in A^4/amu units
>> multiply Raman by 0.435857 for Clausius-Mossotti correction
>>
>> #  mode   [cm-1] [THz]  IR   Raman depol
>>1  0.000.0.117648.24780.0796
>>2  0.000.0. 54851.87790.0878
>>3  0.000.0.  5721.38990.1088
>>4  0.000.0. 27197.63830.0792
>>5  0.000.0.147366.77430.0728
>>6  0.000.0. 79591.10520.0839
>>7134.344.02730.0005 11088.31620.6209
>>8240.107.19810.1622 16185.77660.1558
>>9241.217.23130.2024 24875.87730.1058
>>   10314.539.42933.0075  5175.33550.2916
>>   11328.759.85570.1138 17701.21400.6847
>>   12346.33   10.38273.1900 13146.61410.1307
>>   13390.34   11.70200.1564 53220.00700.0658
>>   14405.27   12.14969.5614  5754.01260.2673
>>   15434.56   13.02775.7052303619.78840.0609
>>   16470.12   14.09385.8666  2135.04500.5859
>>   17551.14   16.52275.7194  5307.84460.7482
>>   18663.69   19.89692.9906 11422.03260.7170
>>   19664.81   19.93040.5153 14523.92400.4764
>>   20679.62   20.3742   16.2637  2261.00760.2333
>>   21745.02   22.33518.9307157046.73560.1277
>>   22835.16   25.0373   11.9576  5478.45320.6700
>>   23924.96   27.7294   18.0245 18670.74830.2741
>>   24985.40   29.5415   40.4317 10913.62350.3922
>>   25996.49   29.8738   20.1984 46086.85530.5930
>>   26   1052.71   31.5592   13.6824 14469.33200.4908
>>   27   1069.38   32.05910.0030 39309.33120.7484
>>
>> Min WU
>> University of Saskachewan, Cananda
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2002/7d90c13d/attachment.htm
 

[Pw_forum] Issue with phonon calculation on supercell.

[Sanjeev Gupta]

Dear ?ric Germaneau

Please follow the recent link of  "problem in vc-relax", there is something
same problem (If i understood correctly), Prof. Paolo Giannozzi suggested
that, this is Gfortran problem.

Thanks

Sanjeev


2011/10/7 ?ric Germaneau 

>  Dear all,
>
> Can someone tell me the meaning of the error
>
>  from calbec : error # 1
>   size mismatch
>
> when running ph.x.
>
> Thank you,
>
>   ?ric.
>
>
> On 10/05/2011 08:45 AM, ?ric Germaneau wrote:
>
> Dear all,
>
> I'm attempting to compute phonon at gamma point of a 2x2x2 crystal
> structure but I get the error bellow :
>
> *.*
>  Atomic displacements:
>  There are 192 irreducible representations
>
>  Representation 1  1 modes - To be done
>
>  Representation 2  1 modes - To be done
> **
>  Representation   191  1 modes - To be done
>
>  Representation   192  1 modes - To be done
>
>
>  Alpha used in Ewald sum =   2.8000
>  PHONON   : 51m 2.98s CPU51m13.49s WALL
>
>
>  Electric Fields Calculation
>
>
>  
> %%
>  from calbec : error # 1
>  size mismatch
>
>  
> %%
>
>  stopping ...
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
> Signal 15 received.
>
> Here is my input
>
> phonons
>  
>   tr2_ph=1.0d-14,
>   prefix='S007__086_B4N4.vcrelax.vcrelax_2x2x2',
>   epsil=.true.,
>   amass(1)=10.811000,
>   amass(2)=14.006700,
> outdir='./SCF_PH',
> fildyn='S007__086_B4N4.vcrelax.vcrelax_2x2x2.dynG',
>/
>   0.0 0.0 0.0
>
> What sounds weird to me is that I don't have any problem when I perform the
> same calculation on the unit cell, I mean the 1x1x1 structure.
> Before running ph.x I do a regular scf calculation at gamma point only
> which ends normally:
>
> K_POINTS automatic
> 1 1 1   0 0 0
>
> I generate my supercell from the optimized unit cell and do not optimized
> it again due to time consuming.
> I don't have much experience in phonon calculations so any hits are
> welcome.
> Thank you,
>
>   ?ric.
>
> --
>  * Be the change you wish to see in the world
> *  ? Mahatma Gandhi ?
>
> Dr. ?ric Germaneau
>
> Graduate University of Chinese Academy of Sciences
> College of Physical Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
>  * 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 mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
> --
>  * Be the change you wish to see in the world
> *  ? Mahatma Gandhi ?
>
> Dr. ?ric Germaneau
>
> Graduate University of Chinese Academy of Sciences
> College of Physical Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
>  * 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 mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20111007/78fa3f8e/attachment.htm
 

[Pw_forum] QHA

[Sanjeev Gupta]

Dear Sahoo

Plz visit the forum, recent some posts are useful.
http://www.democritos.it/pipermail/pw_forum/2011-July/021372.html
many more suggestion from Prof. Eyvaz Isaev.
wishes
sanjeev


On Tue, Aug 16, 2011 at 1:38 PM, bhabya sahoo  wrote:

> compilation problem in QHA code error looks below
> in linux
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110816/40045ab5/attachment.htm
 

[Pw_forum] can pwscf compute elastic constant?

[Sanjeev Gupta]

i do not understand, why u asked same question, while your answer was given
in old post.
Please see and dont make separate.

Best
Sanjeev



On Tue, Jul 5, 2011 at 11:17 AM, bamidele ibrahim  wrote:

> Dear All,
>   I want to know if the pwscf code can compute the elastic constant. If
> this is possible, can anybody with an idea give a description of how the
> input file for the calculation would look like. I will be delighted to read
> some lines from the forum.
>
> Ciao
>
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110705/acc43197/attachment.htm
 

[Pw_forum] phonon partial density

[Sanjeev Gupta]

Please first provide your affiliation.
The answer for your question is QHA, which is implemented in espresso.
Read the manual, and see old post, which is very useful.

Regrads
Sanjeev

On Tue, Jul 5, 2011 at 7:42 AM, lucking-pine wrote:

> I want to calculate the phonon partial density.But the example of pwscf
> have not it.And I also find the method after searching Pw_forum mailist from
> google.
> I know the phonon dos is matdyn.x:
> 
> asr='simple', amass(1)=65.003, amass(3)=16.000 flfrc='ZnO.fc',
> flfrq='ZnO,freq', dos=.true.
> fldos='ZnOphonon.dos', nk1=6, nk2=6, nk3=6, ndos=50
>
> So how could I calculate the pdos,using projwfc.x or matdyn.x?
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,

Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110705/6a7263d4/attachment.htm
 

[Pw_forum] how to calculate elastic constants

[Sanjeev Gupta]

Hello Adetunji Bamidele Ibrahim,
for second question, this is very easy.
First of all you need to calculate total energy for different volume or
lattice constant in one phase (if you are looking phase transition from one
structure to another one), also corresponding pressure then use enthalpy
equation, and plot.

These things, you can find anywhere in DFT papers. Also use google for best
support.

wishes
Sanjeev

Dr. S K Gupta
Dept. Of Phys.
Bhavnagar University
Bhavnagar

On Thu, Jun 30, 2011 at 8:10 AM, bamidele ibrahim  wrote:

>
> Dear all,
> I have two questions which  i needed an assistance on how to go about it. I
> will be delighted if anybody in the forum can come to my aid.
> The first question goes as:
>   How can i  calculate the elastic constants(C11,C12 and C44) at (0 K) and
> (0 GPa) of a semiconductor compound using pwscf ?.
>   The second question:
>   In studying the phase transition, we need to analysed the enthalpy
> variation with pressure. Where the enthalpy(H) = E + PV. So, how can this be
> implemented using pwscf?
> These are my questions.
>
>
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110630/f645ab6d/attachment.htm
 

[Pw_forum] Low energy phonon modes

[Sanjeev Gupta]

Dear PWSCF user,
Greeting

I would like to know weather PWSCF can calculate low energy phonon modes
(call it acoustic phonons) for semiconductor nanostructure system like
Silicon (size nearly 5 nm). If we see Raman spectra then some of low
frequency mode in the range of 5- 50 cm-1. These modes are important in
application.

How one can proceed to calculate?

Thanks in advance.

Best Regards


Dr. Sanjeev K Gupta
Researcher
Dept. of Physics,
Bhavnagar University
Bhavnagar-364022
Gujarat
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110630/c08d8f0d/attachment.htm
 

[Pw_forum] problem on phonon

[Sanjeev Gupta]

Dear Sahoo,

Without knowing your input file, how one can judge. Please provide your
input file.
Further, not fully optimization may be one reason.
Best

SKG
Dept. of Phys.
Bhavnagar University
Gujarat

On Sat, May 28, 2011 at 5:38 PM, bhabya sahoo  wrote:

> sir
> i  used to calculate the phonon calculation on a 4*4*4 grid in cscl phase
> but the unstability persists upto 500 gpa
> but it is the thermodyanamic stability after 140 gpa  kpoints 24*24*24
> what may be reseon i donot know
> please help me
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/947b2660/attachment.htm
 

[Pw_forum] very high pressure in scf

[Sanjeev Gupta]

Dear Sir
Thank for Your kind reply. I have successfully converted ABINIT to PWSCF.

Herewith, I am putting my input file, here again i am getting pressure too
large as compare in ABINIT.
Kindly suggest me, why i am getting large pressure.



calculation = 'scf'
prefix='FeN2',
restart_mode='from_scratch',
outdir='./'
pseudo_dir = '/home/sanjay/WORK/pseudo/',
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
 /
 
ibrav=0,
celldm(1) = 5.359168242,
nat=9,
ntyp=2,
nosym =.true.,
ecutwfc = 60,
occupations='smearing',
smearing='fd',
degauss=0.02,
 /
 
 mixing_beta =  0.4,
 conv_thr=  1.0d-10,
/
ATOMIC_SPECIES
Fe  55.845  Fe.pbe-sp-van.UPF
N   14.0067 N.pbe-van_ak.UPF
CELL_PARAMETERS
 5.00E+00  0.00E+00  0.00E+00
-5.00E-01  8.6602540378E-01  0.00E+00
 0.00E+00  8.6602540378E-01  5.00E+00

ATOMIC_POSITIONS {crystal}
Fe-1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
N -1.8503717077E-17 -1.8503717077E-17  4.40E-01
N -1.8503717077E-17 -1.8503717077E-17  5.60E-01
Fe 6.67E-01  3.33E-01  3.33E-01
N  6.67E-01  3.33E-01  7.73E-01
N  6.67E-01  3.33E-01  8.93E-01
Fe 3.33E-01  6.67E-01  6.67E-01
N  3.33E-01  6.67E-01  1.07E-01
N  3.33E-01  6.67E-01  2.27E-01
K_POINTS automatic
6 6 6 0 0 0

Best


On Fri, May 27, 2011 at 3:33 PM, Stefano Baroni  wrote:

> Two problems:
>
> 1) as the compiler compiler/loader clearly states, it cannot find an object
> file called  "error.o",  which it expects to find in the flib/ directory.
> Compile error.f (or whatever it is called the source file for that that
> routine) and give it another try.
>
> 2) you are probably a bit too lazy. is it really that difficult to
> understand what each variable of your input file means and translate them by
> yourself from the abinig to the qe format? I am sure it won't take more that
> a few hours of work ...I can assure you that understanding what a code is
> doing for you is a rewarding experience ...
>
> SB
>
> On May 27, 2011, at 9:11 AM, Sanjeev Gupta wrote:
>
> Thanks Gabriele Sclauzero,
>
> I tried to do same, but when i compile QE-ABINIT, then i got one error.
>
> *gfortran: /opt/espresso-4.3/flib/error.o: No such file or directory*
>
> what is problem here.
>
> Best
>
>
> On Fri, May 27, 2011 at 12:14 PM, Gabriele Sclauzero  sissa.it>wrote:
>
>> Do you know that there is a free tool converting input file from ab-init
>> to PWscf format? You can download it from qe-forge.
>> http://qe-forge.org/frs/?group_id=10
>> I've never used it, but you can give it a try to see if you get the same
>> PWscf input.
>>
>> HTH
>>
>> GS
>>
>>
>> Il giorno 27/mag/2011, alle ore 06.19, Sanjeev Gupta ha scritto:
>>
>> Dear Sir,
>>
>> Thank you for kind reply.
>>
>> Here i am attaching the input file of ABINIT which gives less pressure for
>> same structure as i have taken in PWSCF (I mentioned in my previous mail).
>> Please look in this matter and suggest me.
>>
>>
>> #** input file from abinit code..
>>
>> ndtset 1
>> acell   5.30  5.30  19.65615823
>> dilatmx   1.02
>> toldfe  1.0d-6
>> #Common data
>> ixc 11
>> kptopt1
>> nshiftk   1
>> shiftk 0.0  0.0  0.5
>> ngkpt 6 6 6
>> ecut   30
>> ecutsm  0.5
>> ntime 50
>> iscf   7
>> nstep50
>> nband   32
>> angdeg 90  90  120
>> spgroup 166
>> brvltt 0
>> occopt   3
>> tsmear   0.01
>> natom9
>> typat  1 2 2 1 2 2 1 2 2
>> ntypat 2
>> znucl  26 7
>>  xred
>>  -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
>>  ...
>> 
>> ...
>>   3.333333E-01  6.67E-01  2.2599217437E-01
>> chkprim 0
>>
>>
>>
>>
>>
>> #
>>
>> 1,1   Top
>>
>>
>> On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli > sissa.it>wrote:
>>
>>>  I think the two structures are not the same, or some of the parameters
>>> have non equivalent
>>> values.
>>> stefano
>>>
>>>
>>> On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
>>>
>>> Dear Sir,
>>> Th

[Pw_forum] very high pressure in scf

[Sanjeev Gupta]

Thanks Gabriele Sclauzero,

I tried to do same, but when i compile QE-ABINIT, then i got one error.

*gfortran: /opt/espresso-4.3/flib/error.o: No such file or directory*

what is problem here.

Best


On Fri, May 27, 2011 at 12:14 PM, Gabriele Sclauzero wrote:

> Do you know that there is a free tool converting input file from ab-init to
> PWscf format? You can download it from qe-forge.
> http://qe-forge.org/frs/?group_id=10
> I've never used it, but you can give it a try to see if you get the same
> PWscf input.
>
> HTH
>
> GS
>
>
> Il giorno 27/mag/2011, alle ore 06.19, Sanjeev Gupta ha scritto:
>
> Dear Sir,
>
> Thank you for kind reply.
>
> Here i am attaching the input file of ABINIT which gives less pressure for
> same structure as i have taken in PWSCF (I mentioned in my previous mail).
> Please look in this matter and suggest me.
>
>
> #** input file from abinit code..
>
> ndtset 1
> acell   5.30  5.30  19.65615823
> dilatmx   1.02
> toldfe  1.0d-6
> #Common data
> ixc 11
> kptopt1
> nshiftk   1
> shiftk 0.0  0.0  0.5
> ngkpt 6 6 6
> ecut   30
> ecutsm  0.5
> ntime 50
> iscf   7
> nstep50
> nband   32
> angdeg 90  90  120
> spgroup 166
> brvltt 0
> occopt   3
> tsmear   0.01
> natom9
> typat  1 2 2 1 2 2 1 2 2
> ntypat 2
> znucl  26 7
>  xred
>  -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
>  ...
> 
> ...
>   3.33E-01  6.67E-01  2.2599217437E-01
> chkprim 0
>
>
>
>
>
> #
>
> 1,1   Top
>
>
> On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli  sissa.it>wrote:
>
>>  I think the two structures are not the same, or some of the parameters
>> have non equivalent
>> values.
>> stefano
>>
>>
>> On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
>>
>> Dear Sir,
>> Thanks for reply.
>>
>>
>> On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli > sissa.it> wrote:
>>
>>
>>   with this input the Fe-N distance is some 1.2 A... I'm pretty sure it
>> cannot be the intended structure
>> Are you sure the system is not in crystal coordinate ?
>>  stefano
>>
>>
>>  Yes, its true that  while looking from xcrysden particularly the bond
>> lengths between the Fe-N and N-N  but i am very surprised why both ABINIT
>> and PWSCF code gives such vast Difference in calculated Pressure for the
>> identical geometry which is not cleared yet. Here the bond lenth Fe-N is
>> ~1.24Ang.
>> Please Suggest More.
>>
>>
>>
>>
>>  On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
>>
>> Dear Maxim
>>
>> Thank for kind reply.
>>
>> My unit cell is as same in ABINIT  as in pwscf in Bohr  unit. In addition I
>> am using the spacegroup 166   (R3(bar)M) space group with conventional unit
>> cell rather than primitive unit cell the lattice parameter is taken as below
>> 1. for abinit
>>
>> a=5.359168252 Bohr
>> b=5.359168252 Bohr
>> c=20.08294707 Bohr
>>
>> 2. for PWSCF
>>
>> ibrav=4,
>> celldm(1) = 5.359168242 Bohr
>> celldm(3) = 3.7474
>>
>> Part of my input file is :
>>
>> PWSCF
>>
>> 
>> calculation = 'scf'
>> prefix='FeN2',
>> restart_mode='from_scratch',
>> outdir='./'
>> pseudo_dir = '/',
>> tstress = .true.
>> tprnfor = .true.
>> etot_conv_thr = 1.0d-5,
>> forc_conv_thr = 1.0d-4,
>>  /
>>  
>> ibrav=4,
>> celldm(1) = 5.359168242,
>> celldm(3) = 3.7474
>> nat=9,
>> ntyp=2,
>> nosym =.true.,
>> ecutwfc = 20,
>> ecutrho=200,
>> occupations='smearing',
>> smearing='m-p',
>> degauss=0.001,
>>  /
>>  
>>  mixing_mode = "local-TF",
>>  mixing_beta =  0.70,
>>  conv_thr=  1.0d-10,
>> /
>> ATOMIC_SPECIES
>> Fe  55.845  Fe.pbe-sp-van.UPF
>> N   14.0067 N.pbe-van_ak.UPF
>> ATOMIC_POSITIONS
>> Fe-1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
>> N -1.8503717077E-17 -1.8503717077E-17  4.40E-01
>>
>> ..
>> 
>>
>> N  3.33E-01  6.67E-01  2.27E-01
>> K_POINTS automatic
>> 6 6 6 0 0 0
>>
>>
>> Be

[Pw_forum] very high pressure in scf

[Sanjeev Gupta]

Dear Sir,

Thank you for kind reply.

Here i am attaching the input file of ABINIT which gives less pressure for
same structure as i have taken in PWSCF (I mentioned in my previous mail).
Please look in this matter and suggest me.


#** input file from abinit code..

ndtset 1
acell   5.30  5.30  19.65615823
dilatmx   1.02
toldfe  1.0d-6
#Common data
ixc 11
kptopt1
nshiftk   1
shiftk 0.0  0.0  0.5
ngkpt 6 6 6
ecut   30
ecutsm  0.5
ntime 50
iscf   7
nstep50
nband   32
angdeg 90  90  120
spgroup 166
brvltt 0
occopt   3
tsmear   0.01
natom9
typat  1 2 2 1 2 2 1 2 2
ntypat 2
znucl  26 7
 xred
 -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
 ...

...
  3.33E-01  6.67E-01  2.2599217437E-01
chkprim 0




#

1,1   Top


On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli wrote:

>  I think the two structures are not the same, or some of the parameters
> have non equivalent
> values.
> stefano
>
>
> On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
>
> Dear Sir,
> Thanks for reply.
>
>
> On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli  
> wrote:
>
>
>   with this input the Fe-N distance is some 1.2 A... I'm pretty sure it
> cannot be the intended structure
> Are you sure the system is not in crystal coordinate ?
>  stefano
>
>
>  Yes, its true that  while looking from xcrysden particularly the bond
> lengths between the Fe-N and N-N  but i am very surprised why both ABINIT
> and PWSCF code gives such vast Difference in calculated Pressure for the
> identical geometry which is not cleared yet. Here the bond lenth Fe-N is
> ~1.24Ang.
> Please Suggest More.
>
>
>
>
>  On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
>
> Dear Maxim
>
> Thank for kind reply.
>
> My unit cell is as same in ABINIT  as in pwscf in Bohr  unit. In addition I
> am using the spacegroup 166   (R3(bar)M) space group with conventional unit
> cell rather than primitive unit cell the lattice parameter is taken as below
> 1. for abinit
>
> a=5.359168252 Bohr
> b=5.359168252 Bohr
> c=20.08294707 Bohr
>
> 2. for PWSCF
>
> ibrav=4,
> celldm(1) = 5.359168242 Bohr
> celldm(3) = 3.7474
>
> Part of my input file is :
>
> PWSCF
>
> 
> calculation = 'scf'
> prefix='FeN2',
> restart_mode='from_scratch',
> outdir='./'
> pseudo_dir = '/',
> tstress = .true.
> tprnfor = .true.
> etot_conv_thr = 1.0d-5,
> forc_conv_thr = 1.0d-4,
>  /
>  
> ibrav=4,
> celldm(1) = 5.359168242,
> celldm(3) = 3.7474
> nat=9,
> ntyp=2,
> nosym =.true.,
> ecutwfc = 20,
> ecutrho=200,
> occupations='smearing',
> smearing='m-p',
> degauss=0.001,
>  /
>  
>  mixing_mode = "local-TF",
>  mixing_beta =  0.70,
>  conv_thr=  1.0d-10,
> /
> ATOMIC_SPECIES
> Fe  55.845  Fe.pbe-sp-van.UPF
> N   14.0067 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS
> Fe-1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
> N -1.8503717077E-17 -1.8503717077E-17  4.40E-01
>
> ..
> 
>
> N  3.33E-01  6.67E-01  2.27E-01
> K_POINTS automatic
> 6 6 6 0 0 0
>
>
> Best Regards
>
>
> Sanjay D. Gupta
> Research Fellow
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, Mobile-987943email:guptasanjay_56 at yahoo.co.in
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110527/19dc0e10/attachment-0001.htm
 

[Pw_forum] very high pressure in scf

[Sanjeev Gupta]

Dear Sir,
Thanks for reply.


On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli wrote:

>  with this input the Fe-N distance is some 1.2 A... I'm pretty sure it
> cannot be the intended structure
> Are you sure the system is not in crystal coordinate ?
>  stefano
>
Yes, its true that  while looking from xcrysden particularly the bond
lengths between the Fe-N and N-N  but i am very surprised why both ABINIT
and PWSCF code gives such vast Difference in calculated Pressure for the
identical geometry which is not cleared yet. Here the bond lenth Fe-N is
~1.24Ang.
Please Suggest More.



>

>

> On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
>
> Dear Maxim
>
> Thank for kind reply.
>
> My unit cell is as same in ABINIT  as in pwscf in Bohr  unit. In addition I
> am using the spacegroup 166   (R3(bar)M) space group with conventional unit
> cell rather than primitive unit cell the lattice parameter is taken as below
> 1. for abinit
>
> a=5.359168252 Bohr
> b=5.359168252 Bohr
> c=20.08294707 Bohr
>
> 2. for PWSCF
>
> ibrav=4,
> celldm(1) = 5.359168242 Bohr
> celldm(3) = 3.7474
>
> Part of my input file is :
>
> PWSCF
>
> 
> calculation = 'scf'
> prefix='FeN2',
> restart_mode='from_scratch',
> outdir='./'
> pseudo_dir = '/',
> tstress = .true.
> tprnfor = .true.
> etot_conv_thr = 1.0d-5,
> forc_conv_thr = 1.0d-4,
>  /
>  
> ibrav=4,
> celldm(1) = 5.359168242,
> celldm(3) = 3.7474
> nat=9,
> ntyp=2,
> nosym =.true.,
> ecutwfc = 20,
> ecutrho=200,
> occupations='smearing',
> smearing='m-p',
> degauss=0.001,
>  /
>  
>  mixing_mode = "local-TF",
>  mixing_beta =  0.70,
>  conv_thr=  1.0d-10,
> /
> ATOMIC_SPECIES
> Fe  55.845  Fe.pbe-sp-van.UPF
> N   14.0067 N.pbe-van_ak.UPF
> ATOMIC_POSITIONS
> Fe-1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
> N -1.8503717077E-17 -1.8503717077E-17  4.40E-01
>
> ..
>
> N  3.33E-01  6.67E-01  2.27E-01
> K_POINTS automatic
> 6 6 6 0 0 0
>
>
> Best Regards
>
>
> Sanjay D. Gupta
> Research Fellow
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, Mobile-987943email:guptasanjay_56 at yahoo.co.in
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110527/d9794a84/attachment.htm
 

[Pw_forum] very high pressure in scf

[Sanjeev Gupta]

Dear Maxim

Thank for kind reply.

My unit cell is as same in ABINIT  as in pwscf in Bohr  unit. In addition I
am using the spacegroup 166   (R3(bar)M) space group with conventional unit
cell rather than primitive unit cell the lattice parameter is taken as below
1. for abinit

a=5.359168252 Bohr
b=5.359168252 Bohr
c=20.08294707 Bohr

2. for PWSCF

ibrav=4,
celldm(1) = 5.359168242 Bohr
celldm(3) = 3.7474

Part of my input file is :

PWSCF


calculation = 'scf'
prefix='FeN2',
restart_mode='from_scratch',
outdir='./'
pseudo_dir = '/',
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
 /
 
ibrav=4,
celldm(1) = 5.359168242,
celldm(3) = 3.7474
nat=9,
ntyp=2,
nosym =.true.,
ecutwfc = 20,
ecutrho=200,
occupations='smearing',
smearing='m-p',
degauss=0.001,
 /
 
 mixing_mode = "local-TF",
 mixing_beta =  0.70,
 conv_thr=  1.0d-10,
/
ATOMIC_SPECIES
Fe  55.845  Fe.pbe-sp-van.UPF
N   14.0067 N.pbe-van_ak.UPF
ATOMIC_POSITIONS
Fe-1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
N -1.8503717077E-17 -1.8503717077E-17  4.40E-01

..

N  3.33E-01  6.67E-01  2.27E-01
K_POINTS automatic
6 6 6 0 0 0


Best Regards


Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-987943
email:guptasanjay_56 at yahoo.co.in
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110526/a7c2fb30/attachment-0001.htm
 

[Pw_forum] installing QE

[Sanjeev Gupta]

Dear Vicky

Go in download package manager and just "type" there "mpich" , it will find
the required files, which you install. It is very easy now. Thanks to
developer for hard effort to make it easy. After installation of mpich, then
you configure as you said before in mail. it will work fine.


Best
Sanjeev
Dept. of Phys.
Bhavnagar University



On Thu, May 26, 2011 at 12:14 AM, Eric Germaneau wrote:

>  Well, just take a look 
> hereor
> here .
> I built it long time ago, I remember that was not difficult.
> Check whether there is mpich2 or open-mpi package for your distro.
> Remember that you have OpenMP on your machine 
>
> ?ric.
>
>
>
> On 05/25/2011 02:27 AM, vicky singh wrote:
>
> Dear Eric
> Thanks a lot for your suggestion. Can you let me know that if mpich is not
> there can it be installed.
>
> vicky singh
>
>  On Wed, May 25, 2011 at 10:42 PM, Eric Germaneau  gucas.ac.cn>wrote:
>
>>  Hey Vicky,
>>
>> if mpich (for instance) is installed, it will automatically detect it.
>> Then you will have to do
>>
>> mpiexec -n 4 path_to_qe_exec < input_file > out_file
>>
>> in order to use the 4 cores.
>> Note that this is well documented in the examples.
>>
>> The other solution is to build QE with  OpenMP, but I have not really
>> tried.
>> Well, the only one tentative I did was unsuccessful.
>>
>> Hope it helps,
>>
>>  ?ric.
>>
>>
>> On 05/25/2011 12:55 AM, vicky singh wrote:
>>
>>  Hi
>> I have recently  got a new system with i5 processor. Since it has 4
>> processor how can i install QE such that i can run parallel processing.
>> Documentation says just to use ./configure and make to be done for
>> compiling. will these command when run will consider the system
>> configuration and install parallel version.
>>
>> Thanks for suggestion in advance.
>>
>> Vicky singh
>> research student
>> Bangalore
>>
>>
>> ___
>> Pw_forum mailing listPw_forum at 
>> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>> --
>>  * Be the change you wish to see in the world
>> *  ? Mahatma Gandhi ?
>>
>> Dr. ?ric Germaneau 
>>
>> College of Physical Sciences
>> Graduate University of Chinese Academy of Sciences
>> Yuquan Road 19A
>> Beijing 100049
>> China
>>
>>  * 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 mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
> --
>  * Be the change you wish to see in the world
> *  ? Mahatma Gandhi ?
>
> Dr. ?ric Germaneau 
>
> College of Physical Sciences
> Graduate University of Chinese Academy of Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
>  * 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 mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110525/61eb0e4a/attachment.htm
 

[Pw_forum] Yb pseudo

[Sanjeev Gupta]

Dear Sir

I am trying to calculate Yb pseudo using ld1.x implemented in pwscf, where
my input file is:

 
iswitch=3,

rlderiv=2.1,
eminld=-15.0,
emaxld=20.0,
deld=0.01d0,
nld=3,

rel=0,
zed=70.0,
config="[Xe] 4f14 6s2 5d-1"
dft='PBE',
 /
 
   lloc=3,
   pseudotype=1,
   file_pseudopw='Yb.trial.UPF',
   zval=16.0,
 /
3
4F  4  3  14.0   0.00  2.4000  2.4000
5D  3  2  0.00  -0.10  2.4000  2.4000
6S  1  0  2.00   0.00  2.4000  2.4000


after this, I got output, which is:

 Program LD1 v.4.2.1starts on 24May2011 at 17:37:27

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please acknowledge
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

 %%
 from ld1_setup : error # 3
 mismatch between lloc and l of the wavefunction chosen for local
potential
 %%

 stopping ...
~


Please suggest, where I am wrong
Thanking You.

Best Regards
Sanjeev Gupta
Dept. of Physics,
Bhavnagar University
Bhavnagar-Gujarat


~
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110524/93006104/attachment.htm
 

[Pw_forum] How to restart ph.x calculation?

[Sanjeev Gupta]

it works fine.
best regards
sanjeev

On Sun, Apr 10, 2011 at 9:31 PM, Eyvaz Isaev  wrote:

> Dear Alexandr,
>
> Use start_q and last_q  keywords in ph.in file.  start_q is the point for
> which calculations were interrupted. last_q - a point to be calculated.
>
> There are also start_irr and last_irr  (irr - irreducible representation)
> keywords to continue calculations  for the interrupted  q-points. But I
> never used these keywords and not sure they
> will work if temporary files are lost.
>
> Please see /Doc/INPUT_PH.txt file.
>
> Bests,
> Eyvaz.
>
> ---
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --
> *From:* Alexander G. Kvashnin 
> *To:* PWSCF Forum 
> *Sent:* Sun, April 10, 2011 5:32:57 PM
> *Subject:* [Pw_forum] How to restart ph.x calculation?
>
> Dear QE users,
>
> I have a little question about calculation of dynamical matrices using ph.x
> code.
> Calculations of dynamical matrices take much machine time, and not always I
> have enough machine time to complete calculations, and my calculation
> interrupted.
> How can I restart my job with the interrupted step?
>
>
> Thank you!
>
> --
> Sincerely yours
> *Alexander G. Kvashnin*
>
> 
> Student
> Moscow Institute of Physics and Technology  http://mipt.ru/
> 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia
>
> Junior research scientist
> Technological Institute for Superhard
> and Novel Carbon Materials
> http://www.ntcstm.troitsk.ru/
> 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
> 
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110410/988b89c4/attachment.htm