Search found 4 matches

by Niharendu
Wed Jan 13, 2021 1:25 pm
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 6
Views: 6685

Re: inconsistent nscf and elph k-grids

EPW_AlAs.zip
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by Niharendu
Wed Jan 13, 2021 1:22 pm
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 6
Views: 6685

Re: inconsistent nscf and elph k-grids

Yes Its showing all 216 k-points. These are my inputs. I am pasting the outputs in the next massage due to word limitation &inputepw prefix='alas', amass(1)=26.98, amass(2)=74.92, outdir = './' dvscf_dir = './save' elph = .true. kmaps = .false. epbwrite = .true. epbread = .false. etf_mem = 1 lpolar ...
by Niharendu
Tue Jan 12, 2021 4:17 pm
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 6
Views: 6685

Re: inconsistent nscf and elph k-grids

Dear Lee, Thank u very mush for your kind response. My question was , I have used 12x12x12 k-point automatic for scf calculation, 3x3x3 q-mesh for phonon calcualtion and a uniform k-mesh of 6x6x6 generated using kmesh.pl script. But when i run epw.x I am getting error " inconsistent nscf and elph k ...
by Niharendu
Tue Jan 12, 2021 7:10 am
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 6
Views: 6685

inconsistent nscf and elph k-grids

Dear all, For the nscf calcualtion to calculate mobility i have chosen the same grid as for example of gan. Now i am getting error "inconsistent nscf and elph k-grids". I have run the scf with 4 4 4 k-mesh and phonon with 4 4 4 q-mesh. I understand that i have chosen the wrong grid in crystal ...