[Pw_forum] GIPAW: error in output

[Carlo Nervi]

Hello,
I succesfully compiled QE 4.3.2 and the corresponding
GIPAW module on a Opteron 6168 linux using gfortran 4.6,
acml 5.0.0 and amdlibm 3.0.1.

I did the benzene-scf.in job in the
GIPAW/examples/benzene-USPP/ directory. The scf energy is
the same as the reference output, which is in the same
directory (apparently all is okay).
I've compiled the gipaw module by the common way 'make
gipaw' from the source QE dir. - I hope this was okay...

The gipaw calculations proceed, apparently ends normally,
but the output contains several NotaNumber (NaN). Anuone
have an idea qhat's wrong or could please give some hints
how to solve the problem?
Thank you,
  Carlo

...
     negative rho (up, down):  0.103E-03 0.000E+00
     init_paw_1: ntyp= 1  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 1  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 1  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 1  rc=    1.4000  rs=    0.9333

     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  0 2 1  0.99622328
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  1 2 1  0.99789339
     init_paw_1: ntyp= 2  rc=    0.8000  rs=    0.5333
     init_paw_1: ntyp= 2  rc=    0.8000  rs=    0.5333
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  2, l/n1/n2 =  0 2 1  0.99987400

     GIPAW        :     4.81s CPU        10.71s WALL

     Computing the magnetic susceptibility     isolve=0   
ethr=0.1000E-13
     k-point #    1 of     1      pool #  1
     ik   1 ibnd  16 linter: root not converged  0.305E+07
     ik   1 ibnd  16 linter: root not converged  0.139E+31
     ik   1 ibnd  16 linter: root not converged  0.122E+27
     End of magnetic susceptibility calculation

     f-sum rule (1st term):
     **************          0.0000          0.0000
             0.0000        -29.8546          0.0000
             0.0000          0.0000        -29.9120

     f-sum rule (2nd term):
            -0.3248          0.0000          0.0000
             0.0000         -0.3248          0.0000

...

     Contributions to the NMR chemical shifts:
-------------------------------

     Core contribution in ppm:

     Atom  1  C   pos: (  0.000000  0.107679  0.000000) 
sigma:         200.51
     Atom  2  C   pos: (  0.093253  0.053840  0.000000) 
sigma:         200.51
     Atom  3  C   pos: (  0.093253 -0.053840  0.000000) 
sigma:         200.51
     Atom  4  C   pos: (  0.000000 -0.107679  0.000000) 
sigma:         200.51
     Atom  5  C   pos: ( -0.093253 -0.053840  0.000000) 
sigma:         200.51
     Atom  6  C   pos: ( -0.093253  0.053840  0.000000) 
sigma:         200.51
     Atom  7  H   pos: (  0.000000  0.191523  0.000000) 
sigma:           0.00
     Atom  8  H   pos: (  0.165864  0.095761  0.000000) 
sigma:           0.00
     Atom  9  H   pos: (  0.165864 -0.095761  0.000000) 
sigma:           0.00
     Atom 10  H   pos: (  0.000000 -0.191523  0.000000) 
sigma:           0.00
     Atom 11  H   pos: ( -0.165864 -0.095761  0.000000) 
sigma:           0.00
     Atom 12  H   pos: ( -0.165864  0.095761  0.000000) 
sigma:           0.00

     Bare contribution in ppm:

     Atom  1  C   pos: (  0.000000  0.107679  0.000000) 
sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

     Atom  2  C   pos: (  0.093253  0.053840  0.000000) 
sigma:            NaN
                NaN             NaN             NaN
                NaN             NaN             NaN
                NaN             NaN             NaN

...
     Total NMR chemical shifts in ppm:
---------------------------------------

     Atom  1  C   pos: (  0.000000  0.107679  0.000000) 
sigma:            NaN
     C    1    anisotropy:       NaN    eta:    0.0000
     C    1    sigma_xx=       NaN    axis=(       NaN    
  NaN  0.000000)
     C    1    sigma_yy=       NaN    axis=(       NaN    
  NaN  0.000000)
     C    1    sigma_zz=       NaN    axis=(  0.000000 
0.000000  1.000000)

     Atom  2  C   pos: (  0.093253  0.053840  0.000000) 
sigma:            NaN
     C    2    anisotropy:       NaN    eta:    0.0000
     C    2    sigma_xx=       NaN    axis=(       NaN    
  NaN  0.000000)
     C    2    sigma_yy=       NaN    axis=(       NaN    
  NaN  0.000000)
     C    2    sigma_zz=       NaN    axis=(  0.000000 
0.000000  1.000000)



--
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855 - Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/