Dear All,<br><br>I have recently compiled the latest Wien2k 11 release, but have come across an unusual warning in case.output1 when running some larger cases (30 atoms or more):<br><br>:WARN : WARNING: Not all eigenvectors are orthogonal<br>
Eigenvalue clusters in eigensolver = 703 2153 0 0 0 \<br> 0 0 0 0 0 0 0 0 \<br> 0 0 0 0 0 0 0 0 \<br>
0 0 0 0 0 0 0 0 \<br> 0 0 0 0 0 0 0 0 \<br> 0 0 0 0 0 0 0 0 \<br>
0 0 0<br> Gap in eigensolver = 1.05489827340396041E-004 -1.0000000000000000 -1.0000000000000000 \<br> -1.0000000000000000 -1.0000000000000000 -1.0000000000000000 -1.00000000000000\<br>
00 -1.0000000000000000 -1.0000000000000000 -1.0000000000000000 -1.00000000\<br>00000000 -1.0000000000000000 -1.0000000000000000 -1.0000000000000000 -1.00\<br>00000000000000 -1.0000000000000000 -1.0000000000000000 -1.0000000000000000 \<br>
-1.0000000000000000 -1.0000000000000000 -1.0000000000000000 -1.0000000000000000\<br> -1.0000000000000000 -1.0000000000000000<br> Increase CLUSTERSIZE in SECLR4<br> Seclr4(Cholesky complete (CPU)) : 17.200 112001.02 Mflops<br>
Seclr4(Cholesky complete (WALL)) : 17.251 111672.48 Mflops<br> Seclr4(Transform to eig.problem (CPU)) : 84.490 68401.62 Mflops<br> Seclr4(Transform to eig.problem (WALL)) : 85.192 67837.83 Mflops<br>
Seclr4(Compute eigenvalues (CPU)) : 213.210 36141.22 Mflops<br> Seclr4(Compute eigenvalues (WALL)) : 213.585 36077.74 Mflops<br> Seclr4(Backtransform (CPU)) : 9.500 28964.20 Mflops<br>
<br>This warning appeared in the first iteration of the SCF cycle. I note that the CLUSTERSIZE is set to 600 in SECLR4, but don't understand why I see the warning here. Does anyone know what the cause is? I am running using MPI parallel over 24 cores. Will the parallelisation setup affect this cluster size problem?<br>
<br>Thank you,<br>David Tompsett.<br>