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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