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<body class='hmmessage'><div dir='ltr'>Hi<br>I am trying to run a simple scf calculation on a polymer crystal.<br>The system has already been studied in a paper in PRL. I am using the <br>input parameters (not all input parameters are specified in the paper)<br>as closely as possible as well as atomic coordinates from the paper.<br>I have looked at the structure and its periodic images using Xcrysden and<br>dont see any problems with my pwscf input file. I am using pbe-Vanderbilt <br>ultrasoft pseudopotential provided in the QE website for C, F and H.<br><br>I am using QE version 5.0.1 on cygwin and inbuilt libraries, ie. I am using the algebra packages provided by<br>QE. I get the cdiaghg error and have eliminated the following causes for the error:<br>1) Atomic coordinates are correct-I dont see any contacts that are too close.<br>2) Vanderbilt pseudo potential is used in the paper (though they dont specify where they got it) -I am assuming<br>the versions provided on the QE website are equally reliable.<br>3) I have used diagonalization=cg and still have the problem.<br><br><br>So is there any other reason I am getting this error? <br><br>My input parameters are as follows:<br> calculation = "scf",<br> prefix = "pvf2",<br> pseudo_dir = "/home/vijaya/espresso-5.0.1/pseudo",<br> outdir = "/home/vijaya/tmp",<br>/<br>&SYSTEM<br> ibrav = 0,<br> nat =24,<br> ntyp = 3,<br> ecutwfc = 35.D0,<br> ecutrho = 340.D0,<br>/<br>&ELECTRONS<br> diagonalization = 'cg'<br> conv_thr = 1.D-5,<br> mixing_beta = 0.9D0,<br>/<br>&IONS<br>/<br>CELL_PARAMETERS bohr<br>16.2138 0. 0.<br>0. 9.2785 0.<br>0. 0. 4.8376<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-van_bm.UPF<br>F 18.998 F.pbe-n-van.UPF<br>H 1.00794 H.pbe-van_bm.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C 0.000000000 0.000000000 0.000000000<br>C 0.000000000 0.854340000 1.280000000<br>C 0.000000000 0.000000000 2.559999997<br>C 0.000000000 0.854340000 3.839999997<br>F 1.081080000 1.743050000 1.280000000<br>F -1.081080000 1.743050000 1.280000000<br>F 1.081080000 1.743050000 3.839999997<br>F -1.081080000 1.743050000 3.839999997<br>H 0.900900000 -0.608840000 0.000000000<br>H -0.900900000 -0.608840000 0.000000000<br>H 0.900900000 -0.608840000 2.559999997<br>H -0.900900000 -0.608840000 2.559999997<br>C 4.290000000 2.455000000 0.000000000<br>C 4.290000000 3.309340000 1.280000000<br>C 4.290000000 2.455000000 2.559999997<br>C 4.290000000 3.309340000 3.839999997<br>F 5.371080000 4.198050000 1.280000000<br>F 3.208920000 4.198050000 1.280000000<br>F 5.371080000 4.198050000 3.839999997<br>F 3.208920000 4.198050000 3.839999997<br>H 5.190900000 1.846160000 0.000000000<br>H 3.389100000 1.846160000 0.000000000<br>H 5.190900000 1.846160000 2.559999997<br>H 3.389100000 1.846160000 2.559999997<br><br><br>K_POINTS {automatic}<br>1 2 2 0 0 0<br><br>Thanks in Advance<br>Vijaya<br> <br><br> </div></body>
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