Author Topic: Plotting orbitals not working  (Read 83 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?