[Pw_forum] GIPAW: error in output
Carlo Nervi
carlo.nervi at unito.it
Mon Oct 24 22:22:58 CEST 2011
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/
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