[Pw_forum] GIPAW, write tensor field, xsf

[Goranka Bilalbegovic]

Hello,

I am trying to plot tensor fields in GIPAW calculations. Files (such as
FigFillcurr.xsf_UP_X.xsf) are formed. However, two installations of XCrySDen
(Linux and Cygwin) are not able to open xsf files written by
write_tensor_field. On both configurations other density xsf files are
opened and shown correctly.

I have tested two systems: my example of a cluster and the GIPAW CH4
molecule example.

The error is:
---
ERROR: while executing exec
.../bin/gengeom 0 1 11 1 1 1 1
XC_gengeom.1684
/home/.../xcrys_tmp/xc_1684/FigFillcurr.xsf_UP_X.xsf.raw
---

I compared the xsf part in write_tensor_field.f90 and PP/xsf.f90. Several
differences exist. The head of FigFillcurr.xsf_UP_X.xsf for the CH4 GIPAW
example is:
---
CRYSTAL
PRIMVEC
5.499998026 0.000000000 0.000000000
0.000000000 5.499998026 0.000000000
0.000000000 0.000000000 5.499998026
PRIMCOORD
91130 1
C 0.000000000 0.000000000 0.000000000
H 0.634076639 0.634076639 0.634076639
H 0.634076639 -0.634076639 -0.634076639
H -0.634076639 -0.634076639 0.634076639
H -0.634076639 0.634076639 -0.634076639
X 0.122222178 0.122222178 0.122222178 0.8078E-27 -0.5707E-06 0.1843E-05
X 0.122222178 0.122222178 0.244444357 -0.4750E-04 0.0000E+00 0.5707E-06
---
The lines with X and numbers repeat to the end of the file. Perhaps, writing
of 3D datagrids in write_tensor_field.f90 should be as in xsf.f90 ?


Thanks.

Goranka Bilalbegovic
Department of Physics, Faculty of Science
University of Zagreb, Croatia
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