cartesian coordinates

[habiba]

dear EPW users,
I'm so interested in using the code, but my epw input seems to be note ok, please how to get cartesian coordinates, an other question, is it well to put the crystal coordinates instead the cartesian one in the epw input file.

Habiba
Mohamed V university

[carla.verdi]

Hi Habiba,

Do you mean the q coordinates at the end of the epw input? They need to be in cartesian - you can copy them from the file prefix.dyn0 generated by the phonon calculation.

Best,
Carla

[habiba]

Thank you so much Carla, by the way when i run my epw input file i get the following error message

PseudoPot. # 1 for P read from file:
./P.pw-mt_fhi.UPF
MD5 check sum: dbb1b49b9692cc5f98447dacc6924759
Pseudo is Norm-conserving, Zval = 5.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
Using radial grid of 499 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
EPW : 2.94s CPU 3.15s WALL

EPW : 6.24s CPU 6.59s WALL

No wavefunction gauge setting applied

-------------------------------------------------------------------
Using ./diam.ukk from disk
-------------------------------------------------------------------


Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########
Progress kgmap: ########################################
kmaps : 466.10s CPU 470.37s WALL ( 1 calls)
Symmetries of bravais lattice: 4
Found symmetry operation: I + ( -0.5000 0.5000 0.0000)
This is a supercell, fractional translations are disabled
Symmetries of crystal: 4

And i get this one in the terminal.

# WARNING: there are pending errors
# PENDING ERROR (ierr=1)
# ERROR IN: iotk_open_read (iotk_files.f90:611)
# CVS Revision: 1.20
# unit
file=./out//p.phsave/patterns.1.xml
binary=F
iostat=2
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=2)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=-1
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_scan (iotk_scan.f90:821)
# CVS Revision: 1.23
# ERROR IN: iotk_scan_begin (iotk_scan.f90:98)
# CVS Revision: 1.23

I found some posts with the same error msg, confirming that this is not an error msg if we use a supercell structure, or for my case i use just a unit cell with ibrav = 0.

Help me please.
Best regards.

Best regards.

[carla.verdi]

Hi Habiba,

Just to make sure, did you copy all the files needed from the ph calculation into the folder ./out/ ?

Carla

[habiba]

I put the same prefix, in all my input files, but the dyn1, dyn2... are out of the ./out/, i will too integrate into the folder and see.

Best

[habiba]

Hello,

I get the same error msg, is there any other solution.

Best

[habiba]

Dear users and developers,

Can any one answer my question about the error that i have when compiling epw input.

Best regards.

[sponce]

Hello,

The code is complaining because he cannot find the pattern file:

file=./out//p.phsave/patterns.1.xml
binary=F

Make sure that the required files from the ph.x code are correctly place into a "save" folder.

You can use the provided python script to do this.

Best,
Samuel