difficulty optimizing both cell and coordinates in nwpw


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Gets Around
1:43:45 AM PDT - Sun, Sep 22nd 2013
I reckon it's a question for Eric.

I always have particular difficulty optimizing both cell and coordinates in nwpw. it starts oscillating and does not converge.

As a side note, set geometry directive uses previous optimized geometry, e.g. it's last step, while my intention was that it uses the very initial geometry I put in the input

IN the input below cutoff 30 converges, then its last step geometry is read and with cutoff 40 it never converges but rather oscillates all the time

thanks

Jon

title "chabazite Catalysis Letters 49 (1997) 143"
echo

memory 18000 mb

permanent_dir /Users/jbaltrus/CH3SH_CHAB/chabH_NW
scratch_dir /Users/jbaltrus/CH3SH_CHAB/chabH_NW

geometry "chab_init" REDOAUTOZ
system crystal 

  lat_a 9.28058203

  lat_b 9.28058203

  lat_c 9.28058203

  alpha 94.270865  

  beta 94.270865  

  gamma 94.270865
end
Si -0.16879 -0.39573 0.37613
Si 0.37613 -0.16879 -0.39573
Si -0.39573 0.37613 -0.16879
Si 0.39573 0.16879 -0.37613
Si 0.16879 -0.37613 0.39573
Si -0.37613 0.39573 0.16879
Si 0.16879 0.39573 -0.37613
Si -0.37613 0.16879 0.39573
Si 0.39573 -0.37613 0.16879
Si -0.39573 -0.16879 0.37613
Si -0.16879 0.37613 -0.39573
Si 0.37613 -0.39573 -0.16879
O -0.50000 0.23654 -0.23654
O -0.23654 0.50000 0.23654
O 0.23654 -0.23654 0.50000
O -0.50000 -0.23654 0.23654
O 0.23654 -0.50000 -0.23654
O -0.23654 0.23654 0.50000
O 0.24896 0.24896 -0.38690
O -0.38690 0.24896 0.24896
O 0.24896 -0.38690 0.24896
O -0.24896 -0.24896 0.38690
O -0.24896 0.38690 -0.24896
O 0.38690 -0.24896 -0.24896
O 0.18507 0.47761 0.47761
O 0.47761 0.18507 0.47761
O 0.47761 0.47761 0.18507
O -0.47761 -0.18507 -0.47761
O -0.18507 -0.47761 -0.47761
O -0.47761 -0.47761 -0.18507
O 0.00000 -0.35517 0.35517
O 0.35517 0.00000 -0.35517
O -0.35517 0.35517 0.00000
O 0.00000 0.35517 -0.35517
O -0.35517 0.00000 0.35517
O 0.35517 -0.35517 0.00000
end

set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
set includestress .true.

nwpw
 dft

 ewald_rcut 3.0

 ewald_ncut 8

 xc pbe96

 lmbfgs

 cutoff 30.0

 mult 1
end


driver
   maxiter 400
end

set geometry "chab_init"

task pspw optimize


nwpw
 cutoff 40.0
end

set geometry "chab_init"

task pspw optimize

nwpw
 cutoff 50.0
end

set geometry "chab_init"

task pspw optimize

nwpw
 cutoff 60.0
end

set geometry "chab_init"

task pspw optimize

nwpw
 cutoff 70.0
end

set geometry "chab_init"

task pspw optimize

nwpw
 cutoff 80.0
end

set geometry "chab_init"

task pspw optimize

  1. set nwpw:cif_filename chabH.cif

  1. task pspw optimize

  1. task pspw freq