[Pw_forum] GIPAW: error in output
Davide Ceresoli
dceresoli at gmail.com
Tue Oct 25 10:00:29 CEST 2011
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)
>
>
>
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