[Pw_forum] GIPAW: error in output

[KangYun Song]

Dear Carlo and Davide:
         Gfortran is really for pwscf.Last year I use gfortran to Compile(ubuntu,Dell computer).Although I am successfully ,the result from example is not match to the reference.So the Intel Compile is good for pwscf with Red hat enterprise 5.0.

Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.
 

> Date: Tue, 25 Oct 2011 10:00:29 +0200
> From: dceresoli at gmail.com
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] GIPAW: error in output
> 
> 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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