Accidental stop

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Accidental stop

Postby sitangshu » Mon Mar 18, 2019 4:26 pm

Dear Sir

While doing an elph calculation, my system got shut down accidentally. I found that all the dyn files got completed.
But the sdbph file did not complete. In the midway it got stopped. Using the same yambopy script can I restart this from the point it got terminated?
Please suggest..

With regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
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Re: Accidental stop

Postby amolina » Mon Mar 18, 2019 9:48 pm

Dear Sitangshu,
if I understood the problem, the calculations stopped at the step of the el-ph matrix elements (s.dpph# files). You can just restart at this step (ph.x < 04elph.in) without calculating again the potential derivative and the dynamical matrices.
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: Accidental stop

Postby sitangshu » Tue Mar 19, 2019 12:30 pm

Dear Alejandro

Thanks for reply. I anything this.
I was searching a relation between RL vectors and hartree. I am not getting this in Yambo. I was wondering how this is used in yambo...
Can you let me know.


Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Re: Accidental stop

Postby Daniele Varsano » Tue Mar 19, 2019 12:36 pm

Dear Sitangshu,
the energy of a G-shell is defined as E=|G|^2/2
you can find it in
setup/G_shells_finder.F

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Accidental stop

Postby sitangshu » Wed Mar 20, 2019 9:10 am

Dear Danielle,

So, I noticed that the section list all the conversion:
[02.03] RL shells
=================

Shells, format: [S#] G_RL(mHa)

[S2795]:73501(0.1800E+6) [S2794]:73477(0.1800E+6) [S2793]:73465(0.1799E+6) [S2792]:73429(0.1798E+6)
[S2791]:73381(0.1798E+6) [S2790]:73345(0.1798E+6) [S2789]:73285(0.1797E+6) [S2788]:73237(0.1797E+6)
[S2787]:73225(0.1797E+6) [S2786]:73201(0.1796E+6) [S2785]:73177(0.1796E+6) [S2784]:73165(0.1796E+6)
[S2783]:73009(0.1793E+6) [S2782]:72985(0.1793E+6) [S2781]:72949(0.1792E+6) [S2780]:72925(0.1792E+6)
[S2779]:72889(0.1792E+6) [S2778]:72853(0.1791E+6) [S2777]:72805(0.1790E+6) [S2776]:72769(0.1789E+6)
[S2775]:72721(0.1788E+6) [S2774]:72697(0.1788E+6) [S2773]:72673(0.1787E+6) [S2772]:72613(0.1787E+6)
[S2771]:72445(0.1787E+6) [S2770]:72433(0.1787E+6) [S2769]:72421(0.1786E+6) [S2768]:72373(0.1785E+6)
...
[S12]:47( 1256.) [S11]:35( 1201.) [S10]:23( 1183.) [S9]:17( 1159.)
[S8]:15( 887.5281) [S7]:13( 652.0615) [S6]:11( 452.8205) [S5]:9( 289.8051)
[S4]:7( 163.0154) [S3]:5( 72.45128) [S2]:3( 18.11282) [S1]:1( 0.000000)

However, there are some values which are not being shown (...), how to get these values?

With regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Re: Accidental stop

Postby Daniele Varsano » Wed Mar 20, 2019 9:33 am

Dear Sitangshu,
only for the latest and first shell the conversion is reported:
see setup/setup.F
194 call section('=','RL shells')
...
Code: Select all
205 do i1=n_g_shells,max(n_g_shells-27,1),-4.  ! --> last shells
206    dumb_ch1=' '
207    do i2=i1,max(i1-3,1),-1
208      dumb_ch2=trim(dumb_ch1)//' [S'//trim(intc(i2))//']:'//trim(intc(ng_in_shell(i2)))//&
209 &             '('//trim(real2ch(E_of_shell(i2)*1000._SP))//')'
210      dumb_ch1=dumb_ch2
211    enddo
212    call msg('r',trim(dumb_ch2))
213  enddo
214  call msg('r',' ...')
215  do i1=min(12,n_g_shells),1,-4. !---> first shells
216    dumb_ch1=' '
217    do i2=i1,max(i1-3,1),-1
218      dumb_ch2=trim(dumb_ch1)//' [S'//trim(intc(i2))//']:'//trim(intc(ng_in_shell(i2)))//&
219 &             '('//trim(real2ch(E_of_shell(i2)*1000._SP))//')'
220      dumb_ch1=dumb_ch2
221    enddo
222    call msg('r',trim(dumb_ch2))
223  enddo

if you want the report for more or all shells you need to run the i1 index from n_g_shells up to 1.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Accidental stop

Postby sitangshu » Wed Mar 20, 2019 9:53 am

Thank you Danielle.

Let me check...

Regards
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 90
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Re: Accidental stop

Postby sitangshu » Wed Mar 20, 2019 3:25 pm

Many thanks Danielle!

I got what I wanted!

Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 90
Joined: Thu Jan 05, 2017 8:08 am


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