[Pw_forum] Band Structure plot
That opens through a Postscript viewer. Download the Postscript viewer software ,install it and visualize "XX.ps" file through it. Regards, Priyanka. **<http://www.google.co.in/url?sa=t=j==s=web=1=rja=2=0CB8QFjAA=http%3A%2F%2Fdownload.cnet.com%2FPostscript-Viewer%2F3000-2094_4-10845650.html=EgGqUPONDY2yrAeLhIHQBQ=AFQjCNGhNO-iyyenCJIxGuSFT-EDIODvaw=G59VOonKUttCVjnIeWvcsA> -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121119/cd4aded4/attachment-0001.html
[Pw_forum] ecutvcut in Hybrid functionals
Dear QE users and developers, I am doing hybrid-functional calculations, and I am confused about the setting of ecutvcut. In the examples of Si, for pbe0-type hybrid functional, the ecutvcut is set to be 0.7Ry, while for hse-type hybrid functional with a screened Coulomb potential, ecutvcut is just set as default which is 0.0Ry. Could anyone explain why? For a typical semiconductor with s or p valence orbitals, what kind of ecutvcut value is recommended? Thanks a lot. best, Jianpeng Liu - Ph.D. candidate, Department of physics and astronomy, Rutgers University -
[Pw_forum] Non converging neb calculation
3.245288248 0.008779869 1.918954244
Zn 4.890743142 0.921426124 2.588903716
O4.890743142 0.921648034 4.602875645
Zn 3.248073903 0.007171570 5.284174983
O3.217608545 0.024760753 7.291900841
Zn 4.890743142 0.947916625 7.866297372
O4.890743142 0.928555326 9.869611927
Zn 1.630247713 2.685720902 -0.085296951
O1.630247713 2.806112131 1.918954244
Zn 3.243350004 3.774794739 2.588903716
O3.243542184 3.774683784 4.602875645
Zn 1.630247713 2.809328729 5.284174983
O1.630247713 2.774150362 7.291900841
Zn 3.266291452 3.761549488 7.866297372
O3.249524075 3.771230138 9.869611927
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS (alat)
0.990204093 0.0 0.0
-0.495102046 0.857541899 0.0
0.0 0.0 1.593439130
END_ENGINE_INPUT
END
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[Pw_forum] Band Structure plot
On Mon, 2012-11-19 at 06:07 +, Tsogbadrakh N wrote: > My input file for plotband.x is below: > - > Bulk_MoS2_NM_BANDS.dat >-8.0 10.0 >Bulk_MoS2_NM_BANDS.gnuplot >Bulk_MoS2_NM_BANDS.ps >7.7085 >0.05 7.7085 > - > > The output file for plotband.x looks like ... a mess. Run plotband,x interactively. It will prompt for what it needs PG -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Band Structure plot
On Mon, Nov 19, 2012 at 7:07 AM, Tsogbadrakh N wrote: > Dear All, > > I am a new user for QE. > > I would like to plot the Band Structure for MoS2. In order to do this, I > first calculated the SCF, NSCF and BANDS calculations at the large number of > K points. So I created the bands.dat using the band.x program. [...] > - > > When I use the plotband.x program, the postscript file is created. But it > does not open as pdf. postscript is not pdf. if you run on a linux machine with a standard installation, you'll have a tool called ps2pdf installed, that you can use to convert (most) postscript files to pdf files. > My input file for plotband.x is below: > - [...] > output file (xmgr) > bands in xmgr format written to file > Bulk_MoS2_NM_BANDS.gnuplot > output file (ps) > Efermi > deltaE, reference E (for tics) n= 2 > 3 > 0.4540492 0.4540492 > -7.237000 -5.603000 > NaNNaN > n= 2 3 > 0.4540492 0.4540492 > -5.603000 -7.373000 > NaNNaN the fact that you get "NaN" is suspicious. this is usually the result of some illegal math happening due to unsuitable input parameters somewhere (not always easy to tell where) and may render the entire plot output unreadable. i would recommend to check your entire set of output data for NaNs and then recheck and redo those steps that produce them and find out which is the problem causing them and eliminate that problem. good luck, axel. > n= 2 3 > 0.4540492 0.4540492 > -7.373000 -7.095000 > NaNNaN > n= 2 3 > 0.4540492 0.4540492 > -7.095000 -7.247000 > NaNNaN > ... > ... > ... > n= 2 3 >1.000185 1.000185 >9.449000 9.291000 > NaNNaN > bands in PostScript format written to fileBulk_MoS2_NM_BANDS.ps > -- > > Why does not create the PostScript file properly ? > > Please help me. > > --- > > Tsogbadrakh Namsrai > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] Band Structure plot
Dear All, I am a new user for QE. I would like to plot the Band Structure for MoS2. In order to do this, I first calculated the SCF, NSCF and BANDS calculations at the large number of K points. So I created the bands.dat using the band.x program. It looks like as below: --- nbnd= 22, nks=44 / 0.491523 0.283781 0.00 -5.603 -5.569 -5.341 -5.307 0.986 1.102 1.930 2.026 2.529 2.813 3.564 3.590 4.756 4.860 5.702 5.768 5.999 6.037 8.699 8.717 9.161 9.291 0.442371 0.255403 0.00 -5.662 -5.621 -5.369 -5.327 1.044 1.161 1.987 2.091 2.554 2.841 3.594 3.619 4.760 4.902 5.667 5.730 5.910 6.001 8.692 8.715 9.095 9.269 0.393219 0.227025 0.00 -5.823 -5.771 -5.447 -5.387 1.202 1.327 2.152 2.280 2.611 2.906 3.681 3.706 4.791 5.008 5.561 5.615 5.750 5.881 8.682 8.717 8.935 9.215 0.344066 0.198647 0.00 -6.057 -5.992 -5.560 -5.481 1.413 1.567 2.405 2.572 2.663 2.958 3.823 3.847 4.869 5.165 5.388 5.430 5.650 5.778 8.696 8.747 8.748 9.151 0.294914 0.170269 0.00 -6.327 -6.252 -5.691 -5.594 1.592 1.822 2.712 2.715 2.939 2.961 4.014 4.037 4.997 5.162 5.192 5.368 5.705 5.801 8.592 8.755 8.820 9.096 0.245762 0.141891 0.00 -6.602 -6.520 -5.827 -5.713 1.619 1.982 2.856 2.992 3.053 3.351 4.243 4.265 4.907 4.928 5.157 5.604 5.902 5.980 8.519 8.866 8.939 9.067 0.196609 0.113512 0.00 -6.857 -6.771 -5.954 -5.826 1.481 1.938 3.137 3.186 3.392 3.780 4.497 4.517 4.651 4.666 5.309 5.833 6.112 6.280 8.585 9.016 9.083 9.092 ... ... - When I use the plotband.x program, the postscript file is created. But it does not open as pdf. My input file for plotband.x is below: - Bulk_MoS2_NM_BANDS.dat -8.0 10.0 Bulk_MoS2_NM_BANDS.gnuplot Bulk_MoS2_NM_BANDS.ps 7.7085 0.05 7.7085 - The output file for plotband.x looks like: -- Input file > Reading 22 bands at 44 k-points Range: -7.37309.8400eV Emin, Emax > high-symmetry point: 0.4915 0.2838 0. x coordinate 0. high-symmetry point: 0.0983 0.0568 0. x coordinate 0.4540 high-symmetry point: 0.4915 0.2838 0. x coordinate 0.4540 high-symmetry point: 0. 0. 0. x coordinate 0.4540 high-symmetry point: 0.0819 0.1419 0. x coordinate 0.4540 high-symmetry point: 0.0546 0.0946 0. x coordinate 0.4540 high-symmetry point: 0.3277 0.5676 0. x coordinate 1.0002 high-symmetry point: 0.3932 0.3973 0. x coordinate 1.0002 high-symmetry point: 0.4915 0.2838 0. x coordinate 1.0002 output file (xmgr) > bands in xmgr format written to file Bulk_MoS2_NM_BANDS.gnuplot output file (ps) > Efermi > deltaE, reference E (for tics) n= 2 3 0.4540492 0.4540492 -7.237000 -5.603000 NaNNaN n= 2 3 0.4540492 0.4540492 -5.603000 -7.373000 NaNNaN n= 2 3 0.4540492 0.4540492 -7.373000 -7.095000 NaNNaN n= 2 3 0.4540492 0.4540492 -7.095000 -7.247000 NaNNaN ... ... ... n= 2 3 1.000185 1.000185 9.449000 9.291000 NaNNaN bands in PostScript format written to fileBulk_MoS2_NM_BANDS.ps -- Why does not create the PostScript file properly ? Please help me. --- Tsogbadrakh Namsrai -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121119/ad814f21/attachment.html
