Search found 616 matches

by sponce
Tue Apr 26, 2016 11:27 am
Forum: Running the code
Topic: Question about EPW 3.0 -physically meaningful results for Pb
Replies: 3
Views: 4868

Re: Question about EPW 3.0 -physically meaningful results fo

Dear Artur,

A (hopefully) stable version of EPW has been release in QE 5.4.0.

Best,

Samuel
by sponce
Tue Apr 19, 2016 2:05 pm
Forum: Running the code
Topic: Error message: dis_spheres_first_wann is larger than num_ban
Replies: 6
Views: 9246

Re: Error message: dis_spheres_first_wann is larger than num

Dear Alaska,

Happy to hear that it worked for you.

Best,

Samuel
by sponce
Mon Apr 11, 2016 12:47 pm
Forum: Compilation
Topic: control_lr and several other missing modules for EPW-4
Replies: 7
Views: 11126

Re: control_lr and several other missing modules for EPW-4

Dear Vahid,

The information is correct. You need pw, ph and w90. You also need the modules and library they rely on. You do not need TDDFPT.

I recommend:

Code: Select all

./configure
make pwall
make ph


and then make epw.

Best,

Samuel
by sponce
Mon Apr 11, 2016 12:44 pm
Forum: Running the code
Topic: Error message: dis_spheres_first_wann is larger than num_ban
Replies: 6
Views: 9246

Re: Error message: dis_spheres_first_wann is larger than num

Dear Woohyun Han, Depending on which version of QE you have, you can either do: 1) In QE/ make distclean ./configure make pwall make ph make epw If the version is a bit old, you can do 2) In QE/ make distclean ./configure make pwall make ph 3) In QE/EPW/src/ make Could you do that and tell me if you...
by sponce
Tue Apr 05, 2016 3:00 pm
Forum: Compilation
Topic: Complie error for EPW-4
Replies: 4
Views: 7278

Re: Complie error for EPW-4

Glad to hear it !

Best,

Samuel
by sponce
Mon Apr 04, 2016 11:42 am
Forum: Running the code
Topic: Increase of accuracy
Replies: 14
Views: 12735

Re: Increase of accuracy

Dear Ali, The last column is the weight of the q-point. It is not the issue here. You should provide the exact same list of q-points as during the phonon calculations you did (8x8x8). Look at the output of your ph calculation, the q-point list should be written. Also, in the phonon folder, don't for...
by sponce
Sun Apr 03, 2016 12:33 pm
Forum: Running the code
Topic: Increase of accuracy
Replies: 14
Views: 12735

Re: Increase of accuracy

Dear Ali, Please also update your q-grid in the EPW input file. 16 cartesian 0.000000000000 0.000000000000 0.000000000000 0.0092593 -0.166666666667 0.166666666667 -0.166666666667 0.0740741 -0.333333333333 0.333333333333 -0.333333333333 0.0740741 0.500000000000 -0.500000000000 0.500000000000 0.037037...
by sponce
Thu Mar 24, 2016 1:34 pm
Forum: Running the code
Topic: Seeking suggestion on Wannierization
Replies: 18
Views: 18576

Re: Seeking suggestion on Wannierization

Hi krisghosh, I quite surprise that disentanglement did not give you the correct result. At this stage I can suggest you to try with the latest version of QE and EPW v4. If you have access to the trunk of QE, you can download them from there. EPW is currently in the trunk of QE on qe-forge: m Howeve...
by sponce
Thu Mar 24, 2016 12:13 pm
Forum: Running the code
Topic: Seeking suggestion on Wannierization
Replies: 18
Views: 18576

Re: Seeking suggestion on Wannierization

Hi krisghosh, Maybe you could try something like that ? wannierize = .true. num_iter = 300 nbndsub = 2 nbndskip = 44 iprint = 4 dis_win_max = XX dis_win_min = XX dis_froz_min= XX dis_froz_max= XX proj(1) = 'f=0.658754,0.341246,0.313824:s' Where you have to replace the XX by values relevant to your p...
by sponce
Wed Mar 23, 2016 8:15 pm
Forum: Running the code
Topic: Seeking suggestion on Wannierization
Replies: 18
Views: 18576

Re: Seeking suggestion on Wannierization

Dear Krishnendu,

Could you tell me which version of QE and EPW you are using?

Could you also share your input file.

Best,

Samuel