[Pw_forum] troubleshooting cdiaghg-have checked faq

[vijaya subramanian]

Hi
I am trying to run a simple scf calculation on a polymer crystal.
The system has already been studied in a paper in PRL.  I am using the 
input parameters (not all input parameters are specified in the paper)
as closely as possible as well as atomic coordinates from the paper.
I have looked at the structure and its periodic images using Xcrysden and
dont see any problems with my pwscf input file.  I am using pbe-Vanderbilt 
ultrasoft pseudopotential provided in the QE website for C, F and H.

I am using QE version 5.0.1 on cygwin and inbuilt libraries, ie. I am using the algebra packages provided by
QE.  I get the cdiaghg error and have eliminated the following causes for the error:
1) Atomic coordinates are correct-I dont see any  contacts that are too close.
2) Vanderbilt pseudo potential is used in the paper (though they dont specify where they got it) -I am assuming
the versions provided on the QE website are equally reliable.
3) I have used diagonalization=cg and still have the problem.


So is there any other reason I am getting this error?  

My input parameters are as follows:
  calculation  = "scf",
  prefix       = "pvf2",
  pseudo_dir   = "/home/vijaya/espresso-5.0.1/pseudo",
  outdir       = "/home/vijaya/tmp",
/
&SYSTEM
  ibrav     = 0,
  nat       =24,
  ntyp      = 3,
  ecutwfc   = 35.D0,
  ecutrho   = 340.D0,
/
&ELECTRONS
   diagonalization = 'cg'
  conv_thr    = 1.D-5,
  mixing_beta = 0.9D0,
/
&IONS
/
CELL_PARAMETERS bohr
16.2138 0. 0.
0. 9.2785 0.
0.  0. 4.8376
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
F 18.998 F.pbe-n-van.UPF
H 1.00794  H.pbe-van_bm.UPF
ATOMIC_POSITIONS {angstrom}
C        0.000000000   0.000000000   0.000000000
C        0.000000000   0.854340000   1.280000000
C        0.000000000   0.000000000   2.559999997
C        0.000000000   0.854340000   3.839999997
F        1.081080000   1.743050000   1.280000000
F       -1.081080000   1.743050000   1.280000000
F        1.081080000   1.743050000   3.839999997
F       -1.081080000   1.743050000   3.839999997
H        0.900900000  -0.608840000   0.000000000
H       -0.900900000  -0.608840000   0.000000000
H        0.900900000  -0.608840000   2.559999997
H       -0.900900000  -0.608840000   2.559999997
C        4.290000000   2.455000000   0.000000000
C        4.290000000   3.309340000   1.280000000
C        4.290000000   2.455000000   2.559999997
C        4.290000000   3.309340000   3.839999997
F        5.371080000   4.198050000   1.280000000
F        3.208920000   4.198050000   1.280000000
F        5.371080000   4.198050000   3.839999997
F        3.208920000   4.198050000   3.839999997
H        5.190900000   1.846160000   0.000000000
H        3.389100000   1.846160000   0.000000000
H        5.190900000   1.846160000   2.559999997
H        3.389100000   1.846160000   2.559999997


K_POINTS {automatic}
1 2 2 0 0 0

Thanks in Advance
Vijaya
 

 		 	   		  
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