[Pw_forum] GIPAW: error in output

[Davide Ceresoli]

Dear Carlo,
     if I must guess, 90% that it is a problem of the gfortran
compiler. I recognize that the situation of fortran compilers
and of the floating-point behavior of CPUs is very annoying.

I'm using the Intel compiler with MKL and FFTW3 and I've run
most calculations of x86_64 CPUs. If I will have time, I'll
give a try to gfortran 4.6.

Best,
     Davide


On 01/-10/-28163 08:59 PM, Carlo Nervi wrote:
> 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)
>
>
>