[CPMD-list] cpmd2cube is not working properly

[Audrius Alkauskas]

Hello

I have problems with cpmd2cube.

It was compiled with the same options as cpmd (intel compiler V8 and the 
MKL library mkl60).

If I run just

cpmd2cube -dens DENSITY

I get negative densities sometimes, like:

0.93180E-09  0.63883E-05 -0.22307E-04 -0.87219E-06  0.18121E-04 -0.95568E-04
0.92963E-04  0.82842E-05 -0.14464E-04  0.77029E-04 -0.73099E-04 -0.14575E-04
-0.49348E-04  0.18838E-05  0.37324E-04  0.47154E-04  0.29103E-04 
-0.27480E-04
-0.26917E-05 -0.73552E-04  0.40827E-05  0.27440E-04 -0.21607E-04  
0.80581E-04
-0.34046E-04 -0.10135E-04  0.36526E-04 -0.53954E-04  0.53740E-04 
-0.89581E-04

which I suppose should not be the case.

But I also tried to run to read the data with double precision, like:

cpmd2cube -dens -double DENSITY

and I got the messsage:

 > .read input file ... forrtl: severe (67): input statement requires 
too much data, unit 99, file (...)/DENSITY
 > Image                       PC               Routine                  
Line        Source
 > cpmd2cube       0809C82D   Unknown              Unknown  Unknown
.....
 > Stack trace terminated abnormally.

What is wrong?

Regards

Audrius Alkauskas