Author Topic: Plotting orbitals not working  (Read 253 times)

luyj

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Plotting orbitals not working
« on: September 27, 2017, 01:10:52 pm »
Hello

I tried to plot some orbitals of a 1D periodic molecule. Following the advise from the manual, I modified the control file. The calculation seemed to have finished without error. Sadly the cub files were not created in the calculation folder.

Quote
             +--------------------------------------------------+
              |         Calculation of quantities on grid        |
              +--------------------------------------------------+
             
 Creating .cub files
   *grid construction*
   *plotting orbital     1 of     5*
   calculating values on grid points
   writing orbital values to   orb_k_1_1_1_a_1_real.cub
   *plotting orbital     2 of     5*
   calculating values on grid points
   writing orbital values to   orb_k_1_1_1_a_2_real.cub
   *plotting orbital     3 of     5*
   calculating values on grid points
   writing orbital values to   orb_k_1_1_1_a_3_real.cub
   *plotting orbital     4 of     5*
   calculating values on grid points
   writing orbital values to   orb_k_1_1_1_a_4_real.cub
   *plotting orbital     5 of     5*
   calculating values on grid points
   writing orbital values to   orb_k_1_1_1_a_5_real.cub
Quote
   ****  riper : all done  ****

Maybe I did something wrong since the example is only for 3D systems.

My input:

Code: [Select]
$periodic 1
$lattice angs
     8.6727102444608981   -0.0006344509069820    0.0076449746608829
    13.0074129090911157   22.3641390786160628    0.0134372830829742
     0.0238619607550042    0.0023876986523183   27.0526534211542611
$kpoints
 nkpoints 1
$riper
 sigma 0.01
$scfconv   6
$scfdamp   start=0.700  step=0.050  min=0.050
$disp3 bj
$restart   off
$closed shells
 a       1-154                                  ( 2 )
$energy    file=energy
$grad    file=gradient
$last step     riper
$maxcor 1387
$pointvalper fmt=cub
 orbs 5
 k 1 1 1 a 1 r
 k 1 1 1 a 2 r
 k 1 1 1 a 3 r
 k 1 1 1 a 4 r
 k 1 1 1 a 5 r

Hopefully you can help me.

turbomaster

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Re: Plotting orbitals not working
« Reply #1 on: October 12, 2017, 01:55:18 pm »
Can you provide the coord file?

luyj

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Re: Plotting orbitals not working
« Reply #2 on: October 20, 2017, 10:04:38 pm »
I will send you a PM since it's unpublished research.

turbomaster

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Re: Plotting orbitals not working
« Reply #3 on: October 27, 2017, 07:24:01 am »
I did exactly the same calculation and the plot files were created, see attachment. The only "error" that I can see is that your calculation uses only one k-point, which doesn't make much sense. When you use one k-point within $kpoints then riper takes only the gamma point, and uses complex algebra on purely real matrices. This makes calculations more expensive, but you get the same result as when you do not specify $kpoints at all.