[QE-users] Error in scalartorealdp, Too few elements found

[Pietro Davide Delugas]

Dear Ali

If you use the current development version of qe your  input will work.

You are probably  using the 6.2.1 version and in that version there was 
a bug in reading the augmentation part of pseudopotentials generated 
using the uspp code.
Previously all those files were in a different format and we were 
unaware of the bug.
After I converted all of them in the QE site the bug was  fixed it.

You can download the development version and run with it

or download the old versions of the UPF files from these links and use 
them with the 6.2.1 version. They should work

https://send.firefox.com/download/b9cbbcd533/#4AmeG8_GN5niui0eAYifhQ

https://send.firefox.com/download/921a9659b9/#f-5bDhOGfyMI682HM3zBHg

sorry for the inconvenience, regards   - Pietro


On 04/27/2018 05:05 AM, Ali Kamrani wrote:
> Dear QE users,
>
> My final goal is to obtain phonon dispersion of Ti3C2, however at the 
> very beginning I get the following error:
>
> Error in scalartorealdp
> Too few elements found
>
> Here is my input:
>
> &control
>  calculation='vc-relax',
>  restart_mode='from_scratch',
>  pseudo_dir = '.',
>  tprnfor=.true.,
>  forc_conv_thr= 1.0d-7,
>  etot_conv_thr= 1.0d-8,
> /
> &system
>  ibrav = 0,
>  nat=  5,
>  ntyp= 2,
>  ecutwfc = 70,
>  ecutrho = 630,
>  occupations= 'smearing',
>  smearing= 'mp',
>  degauss = 0.01,
> /
> &electrons
>  diagonalization= 'cg',
>  conv_thr =  1.0d-12,
> /
> &ions
>  ion_dynamics = 'bfgs',
> /
> &cell
>  cell_dynamics = 'bfgs',
> /
> ATOMIC_SPECIES
>  C  12.01  C.pz-van_ak.UPF
>  Ti 47.867 Ti.pz-sp-van_ak.UPF
> ATOMIC_POSITIONS crystal
> C 0.6666666666666643 0.3333333333333357 0.5810337763008668
> C 0.3333333333333357 0.6666666666666643 0.4189662236991332
> Ti 0.0000000000000000 0.0000000000000000 0.5000000000000000
> Ti 0.3333333333333357 0.6666666666666643 0.6450254278856442
> Ti 0.6666666666666643 0.3333333333333357 0.3549745721143557
> CELL_PARAMETERS angstrom
>   2.6883951985018508 -1.5514427239055619 0.0000111303329820
>  -0.0006087877982130  3.1039398992248510 -0.0000197140399680
>  -0.0000075989189900  0.0001016192400290 16.0000000145770898
> K_POINTS AUTOMATIC
>  10 10 4 0 0 0
>
> I assume there is something wrong with pseudopotentials but could not 
> figure how to solve it. Could you please point out the problem.
>
> Thanks,
> Ali
>
>
>
>
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