Hi Hrach, Here is a response to a similar error that was posted to the forum http://www.democritos.it/pipermail/pw_forum/2008-July/009526.html
If you are restarting a previous relaxation step, the error might be due to a difference in settings compared to your previous simulation. Hope this helps. Best, Darshana Wickramaratne Dept. of Electrical Engineering UC Riverside On Tue, Nov 20, 2012 at 12:13 PM, Hrachya Kyureghian <hrachk at gmail.com>wrote: > Dear all, > > I am trying to run pw.x on Sm2S3. I am getting the error message: > > > from read_rho_xml : error # 1 > dimensions do not match > > at the end of my output file. > > What could it be? > > Here are some parts of my input file that I thought might be relevant: > > ibrav = 8, > celldm(1)=7.5513, celldm(2)=1.8614, celldm(3)=3.879, > ............................................... > &cell > cell_dofree = 'xyz' > / > ATOMIC_SPECIES > Sm 150.36 Sm.pbe-mt_fhi.UPF > S 32.06 S.pbe-van_bm.UPF > ATOMIC_POSITIONS (crystal) > S 0.25 0.8751 0.9324 > S 0.75 0.1249 0.0676 > S 0.25 0.3751 0.5676 > S 0.75 0.6249 0.4324 > S 0.25 0.6474 0.7186 > S 0.75 0.3526 0.2814 > S 0.25 0.1474 0.7814 > S 0.75 0.8526 0.2186 > S 0.75 0.9904 0.6087 > S 0.25 0.0096 0.3913 > S 0.75 0.4904 0.8913 > S 0.25 0.5096 0.1087 > Sm 0.25 0.6432 0.2954 > Sm 0.75 0.3568 0.7046 > Sm 0.25 0.1432 0.2046 > Sm 0.75 0.8568 0.7954 > Sm 0.25 0.2652 0.9566 > Sm 0.75 0.7348 0.0434 > Sm 0.25 0.7652 0.5434 > Sm 0.75 0.2348 0.4566 > K_POINTS (automatic) > 12 6 3 0 0 0 > > > Please let me know if you'd like to see any other part of my input file. > Thanks a lot. > > Hrach. > Electrical Engineering, > University of Nebraska - Lincoln > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121120/49bbc919/attachment.html
