ABINIT Discussion Forums

At all,
I need explanation on this file in order to plot phonon band structure.
#Input file for 'band2eps.' This data layout must be used, line-by-line.
#number of atoms in a cell :
2
#minimum value, maximum value and number of tics of the vertical axe :
0.0 400.0 8
#Units : 1 for cm-1, 2 for THz :
1
#Number of lines :
7
#Description of the points in q space :
gamma K X gamma L X W L
#Number of q points for each line :
10 10 10 10 10 10 10
#Scale factor for each line :
1.06066017 0.35355339 1.0 0.86602540 0.86602540 0.5 0.70710678
#COLOR DEFINITION :
#put 1 in place of the atom you want to be colored in
#red
0 0
#green
0 0
#blue
0 0
Thanks.

What don't you understand?

i don't understand "minimum value, maximum value and number of tics of the vertical axe" and number of atoms per unit cell.
Thanks

The number of atoms in the unit cell is, well, the number of the atoms in the unit cell you are computing. In the example, AlAs, there are two atoms in the primitive unit cell, so "2" is input here. I am currently studying some crystal phases of B2O3, so in one case I have 15 atoms in the unit cell, so I would enter 15 here, in another, 10. It depends on your system.

The minimum, maximum, and number of tics just set what the final picture looks like. So if you want the graph to go from 0 to 2000 cm-1 with 10 tic marks, you put 0 2000 10 on this line.

The "number of lines" really means the number of segments in your path through q space that you selected when you ran anaddb. Suppose you make a simple band structure plot with only the path X->Gamma->L. Then the number of lines is 2, description of points is X gamma L, and the number of q points on each line depends on how many you chose to calculate in the annaddb file. The scale factor shows how far apart in q space the X, Gamma, and L points are (relatively). For example a point at (1/2,0,0) is closer to (0,0,0) than the point (1/2,1/2,1/2) would be.

For the color def note that you need an entry for each color for each atom. If you want an atom displacement to be black, use zero. So if you have 5 atoms in the unit cell, the "red" line is 0 0 0 0 0, and likewise for the blue and green lines.

Prof,
Thanks alot for your explanation. I have edited my input file for band2eps, but i still have empty phonon band structure. This is my input files,
#Input file for 'band2eps.' This data layout must be used, line-by-line.
#number of atoms in a cell :
7
#minimum value, maximum value and number of tics of the vertical axe :
-100 100 10
#Units : 1 for cm-1, 2 for THz :
1
#Number of lines :
5
#Description of the points in q space :
gamma X M gamma R X
#Number of q points for each line :
10 10 10 10 10
#Scale factor for each line :
1.06066017 0.35355339 1.0 0.86602540 0.86602540 0.5 0.70710678
#COLOR DEFINITION :
#put 1 in place of the atom you want to be colored in
#red
0 0 0 0 0 0 0
#green
0 0 0 0 0 0 0
#blue
0 0 0 0 0 0 0
and my frequency file is
-0.157111E-01 -0.157111E-01 -0.157111E-01 -0.836286E-07 -0.472495E-07 -0.253775E-07 0.342045E-02 0.342053E-02 0.342061E-02 0.556215E-02 0.556215E-02 0.556216E-02 0.146676E-01 0.146676E-01 0.146676E-01 0.185817E-01 0.185818E-01 0.185818E-01 0.215100E-01 0.215100E-01 0.304675E-01
-0.156244E-01 -0.157188E-01 -0.156244E-01 -0.419487E-03 0.982914E-03 -0.419501E-03 0.358787E-02 0.337438E-02 0.337446E-02 0.544018E-02 0.562115E-02 0.544020E-02 0.147010E-01 0.146181E-01 0.147010E-01 0.184305E-01 0.185660E-01 0.185660E-01 0.216974E-01 0.215125E-01 0.304420E-01
-0.153784E-01 -0.157430E-01 -0.153784E-01 -0.101300E-02 0.188626E-02 -0.101303E-02 0.376432E-02 0.321201E-02 0.321209E-02 0.512510E-02 0.578152E-02 0.512511E-02 0.147824E-01 0.144780E-01 0.147824E-01 0.179784E-01 0.185212E-01 0.185212E-01 0.221610E-01 0.215155E-01 0.303656E-01
-0.150127E-01 -0.157856E-01 -0.150127E-01 -0.196812E-02 0.258740E-02 -0.196816E-02 0.415740E-02 0.292293E-02 0.292301E-02 0.477620E-02 0.600155E-02 0.477621E-02 0.148676E-01 0.142715E-01 0.148676E-01 0.173878E-01 0.184551E-01 0.184551E-01 0.227563E-01 0.215081E-01 0.302388E-01
-0.145844E-01 -0.158479E-01 -0.145845E-01 -0.326660E-02 0.300954E-02 -0.326664E-02 0.482002E-02 0.268076E-02 0.268085E-02 0.455488E-02 0.623237E-02 0.455489E-02 0.149109E-01 0.140321E-01 0.149109E-01 0.167257E-01 0.183782E-01 0.183782E-01 0.233991E-01 0.214775E-01 0.300632E-01
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-0.137843E-01 -0.160199E-01 -0.137843E-01 -0.576796E-02 0.341877E-02 -0.576800E-02 0.647087E-02 0.259875E-02 0.259884E-02 0.444581E-02 0.658338E-02 0.444582E-02 0.147899E-01 0.135901E-01 0.147899E-01 0.152967E-01 0.182401E-01 0.182401E-01 0.246586E-01 0.213248E-01 0.295872E-01
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-0.131727E-01 -0.162658E-01 -0.131727E-01 -0.811420E-02 0.370158E-02 -0.811422E-02 0.871041E-02 0.270375E-02 0.270385E-02 0.449917E-02 0.674496E-02 0.449919E-02 0.143537E-01 0.132527E-01 0.143537E-01 0.132362E-01 0.181588E-01 0.181588E-01 0.261408E-01 0.210127E-01 0.287491E-01
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-0.146951E-01 -0.129236E-01 -0.116983E-01 0.162791E-01 0.330732E-02 0.150327E-01 -0.701196E-02 0.321287E-02 0.305238E-02 -0.109934E-01 0.675443E-02 0.760520E-02 -0.677345E-02 0.149571E-01 -0.465579E-02 0.117858E-01 0.176803E-01 0.167591E-01 0.253147E-01 0.242985E-01 0.281811E-01
-0.146198E-01 -0.131557E-01 -0.111786E-01 0.163847E-01 0.331136E-02 0.152212E-01 -0.760423E-02 0.326957E-02 0.315711E-02 -0.125105E-01 0.721622E-02 0.792174E-02 -0.732406E-02 0.151320E-01 -0.615336E-02 0.106311E-01 0.174783E-01 0.166595E-01 0.256455E-01 0.249210E-01 0.276158E-01
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I need your assistance and correction to my band2eps input file

Hi,

Did you resolve yor problem. I have same problem. band2eps is not giving eps output when I ran trf2_6.files.

At line 159 of file ../../../src/98_main/band2eps.F90 (unit = 21, file = 'trf2_6.in')
Fortran runtime error: Bad integer for item 1 in list input.

Please can you reply.

Thanks,

Suvas

Dear Suvas, i have not solved the problem.

Hi BAMGBOSE,

Tutorial works fine. When I run band2eps <trf2_6.files> trf2_6.log. It correctly produces the eps result without any error. If I try my own freq file using , it gives error. I could not understand why it shows error. I am trying to plot band structure with other alternatives.

Sorry, I am directing question to you, yourself also having similar problem. I would appreciate if any abinit expert would give comment about it.

Suvas

Hi BAMGBOSE

I'm not sure if you have solved this problem. This is what I've found out. The error is likely due to the layout of the input file is incorrect. I found that if we introduce a line spacing below any line of input variables, the error arises. So, I think this is also what it's meat by the comment in the first line "This data layout must be used, line-by-line." To play save, there should be exactly 23 lines without any line spacing in between. Following this precaution, I tried with your input file and frequency data (under abinit 7.0.3), the band2eps completed without the error. Unfortunately, the generated band plot *.eps file cannot be loaded to display (it takes ages to load and never comes up). I think this is another issue, probably on the calculated frequencies, that you have to deal with.

Hope this help.

Kind regards,
Thanusit

Hi Thanusit,

Thanks a lot. Mine issue was related with abinit version 6.12.03. New version 7.0.4 solves the problem without complain.

Regards,

Suvas