Dear all,
During calculation of lead (wSOC) which is provided in the examples ,I encounter a strange error. And I want to figure out the reason leading to the error. Thank you
Here are some details:
Search found 3 matches
- Mon Jun 19, 2023 10:16 am
- Forum: Running the code
- Topic: lambda___( 1 )=***************
- Replies: 1
- Views: 2975
- Tue Jun 28, 2022 12:59 pm
- Forum: Running the code
- Topic: Error in routine calbec (3): size mismatch
- Replies: 3
- Views: 4729
Re: Error in routine calbec (3): size mismatch
Dear H.Lee, Thank you very much for your reply. Here is my nscf.in &control calculation ='nscf', prefix ='pb', pseudo_dir = './', outdir ='./', tprnfor = .true., tstress = .true., / &system ibrav = 0, celldm(1) = 1.88972599, nat= 2 , ntyp = 1 , ecutwfc = 90, occupations = 'smearing', degauss = 0.01 ...
- Sun Jun 26, 2022 2:07 am
- Forum: Running the code
- Topic: Error in routine calbec (3): size mismatch
- Replies: 3
- Views: 4729
Error in routine calbec (3): size mismatch
Dear developers, I encountered the following error while using EPW v.5.4.1 %%%%%%%%%%%%%%%%%%%%% Error in routine calbec (3): size mismatch %%%%%%%%%%%%%%%%%%%%% There is the epw.in -- &inputepw prefix = 'pb', amass(1) = 207.2 outdir = './' elph = .true. epbwrite = .true. epbread = .false. epwwrite ...