[CP2K:5280] Stress Tensor forcing SCF Wavefunction Optimization

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue May 13 14:24:28 UTC 2014


Hi

the stress tensor for direct summation of Coulomb interactions is not
implemented. It is assumed, that you are using Ewald for periodic systems.

regards

Juerg
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Rafael Soler-Crespo 
Sent by: cp... at googlegroups.com
Date: 05/13/2014 04:17PM
Subject: Re: [CP2K:5280] Stress Tensor forcing SCF Wavefunction Optimization

Hi Juerg,

You are correct. However, I am not using MD on this run. In the one I posted, I am trying to perform a cell optimization. I didn't take off the keywords for the MD printing of stress but those are never printed (as I have no MD steps). What I don't understand is why I can get a stress tensor using the numerical evaluation of the stress tensor but when I use the analytic formulation of the stress tensor, the code always crashes after the initial SCF wavefunction optimization. Do you have any ideas what might be going on to prevent the analytical formulation from processing correctly? I checked line 271 of the referenced code:

cppostcondition(.NOT.use_virial,cp_failure_level,routinep,error,failure)

And I take it to mean that the function will not work if I am using a virial formulation of the stress tensor (and thus forcing me to always use the numerical evaluation). Does this seem correct to you? I would prefer to use the virial formulation of the stress tensor but since the simulation isn't converging I have little choice as it is...

Is it something related to DFTB not being able to use analytical formulations of the stress tensor?

Thanks,
Rafael

And i
On Tuesday, May 13, 2014 2:12:18 AM UTC-5, jgh wrote:Hi 
 
I don't know why your SCF didn't converge, but you will get 
different stress tensors for MD and simple single point calculations, 
as in the former you have a contribution from the atomic velocities. 
 
regards 
 
Juerg  
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie                  FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: hut... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----cp... at googlegroups.com wrote: ----- 
To: cp... at googlegroups.com 
From: Rafael Soler-Crespo  
Sent by: cp... at googlegroups.com 
Date: 05/13/2014 01:27AM 
Subject: Re: [CP2K:5272] Stress Tensor forcing SCF Wavefunction Optimization 
 
Hi Juerg, 
 
Thanks for your reply. Apparently, this got lost somewhere in space, so I just saw it. I attach my full input at the end of my post. 
 
The system is a sheet of oxidized graphite oxide and I am trying to get an idea of the stress tensor during cell optimization. Based on your post, yes, you are right -- the multiple SCF wavefunction optimizations are just the finite differences to find the stress tensor. I tried using the diagonal analytical keyword but it wouldn't work for some reason. The error was: 
 
  *** SCF run NOT converged *** 
 
 
  Core Hamiltonian energy:                                   -514.15564300498284 
  Repulsive potential energy:                                  15.42812723286143 
  Electronic energy:                                            0.81658900421239 
  Dispersion energy:                                            0.00000000000000 
 
  Total energy:                                              -497.91092676790907 
 
 ***************************************************************************     
 *** 18:26:20 ERRORL2 in qs_dftb_coulomb:build_dftb_coulomb processor 0  ***     
 *** :: err=-300 condition FAILED at line 271                            ***     
 ***************************************************************************  
 
I am unsure why (and trying both on a locally compiled copy and also on a cluster copy didn't work) I got this error. I will also look into using Ewald summations as, yes, my system is both periodic and I am using DFTB. I forgot I turned it off to test some input a long time ago and never returned it to on! 
 
Now I am finding that if I take a snapshot (same atomic coordinates) of the system and recalculate the stress doing a single point (ENERGY_FORCES) calculation it doesn't give me the same stress values. This is probably because the wavefunction is not the same during the cell optimization. Would you agree with my conclusion, and do you have any hints or tips for obtaining accurate results of the stress tensor in CP2K calculations for systems like mine? 
 
Thanks a million for your response and help in advance! 
Rafael 
=================================== 
INPUT 
 
&FORCE_EVAL 
 STRESS_TENSOR DIAGONAL_NUMERICAL 
 &DFT 
  &QS 
   METHOD DFTB 
   &DFTB 
    SELF_CONSISTENT T 
    DO_EWALD             F 
    DISPERSION      F 
    &PARAMETER 
     PARAM_FILE_PATH /home/ras536/dftb_parameter_sets/cp2k/scc/ 
     PARAM_FILE_NAME parameter_table 
     UFF_FORCE_FIELD uff_table 
    &END PARAMETER 
   &END DFTB 
  &END QS 
  &SCF 
   SCF_GUESS ATOMIC 
   MAX_SCF   200 
   &OT ON 
    LINESEARCH                 3PNT 
    PRECONDITIONER         FULL_SINGLE 
   &END OT 
  &END SCF 
 &END DFT 
 &SUBSYS 
  &CELL 
# Change with the system coordinates 
   ABC                      21.30 22.14 100 
   ALPHA_BETA_GAMMA         90 90 90 
   PERIODIC                 XYZ 
   SYMMETRY                ORTHORHOMBIC 
# End of changes 
  &END CELL 
  &COORD 
# Paste here system coordinates 
 C -8.2554109139 -9.8380490000 -1.6801378957 
 C -6.9603351788 -9.8380490000 -1.0891408567 
 C -4.2077759278 -9.8380490000 -0.1860590641 
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 C 0.0305892406 -9.8380490000 -0.7150005959 
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 C 4.2690168758 -9.8380490000 -0.3760461092 
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 H -0.7850313932 8.9604531716 -3.1420253848 
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 O 1.2677257521 10.5993865538 0.9400193675 
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 O -2.6166192167 10.9209562979 -2.5778386721 
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 O -8.1758245819 -2.3056573684 1.7996205538 
 O -6.5707343797 -4.1791396933 -0.8939126621 
 O 0.0348346675 10.4976279582 -2.3617001579 
 H -4.5124573410 -1.3414433795 3.1831919275 
 H -2.4760365573 11.7942184241 -3.0152739481 
 O 4.4048079834 3.4479539428 2.2230009769 
 O -4.7219891251 10.2161314670 0.8965614283 
 O -2.6044949790 -8.8118862401 -1.7300593484 
 O -8.5860226476 -8.7861613327 -2.6011121064 
 O 9.3109418613 7.5528426776 1.3721215308 
 O 5.6653747209 -4.7076142666 -1.2920345798 
 O -2.0307910841 9.2450245497 0.6481865681 
 O 4.1631920709 10.5365606695 1.2045232050 
 O -5.5426461217 5.5383606761 -2.1026189311 
 O -8.0148463242 7.3145429968 -2.2722065085 
 H 10.0569505282 7.3957517196 1.9910989603 
 H 5.1173462960 -3.9070169743 -1.4629850022 
 O 3.2436019737 1.3753032380 2.7768907508 
 O 0.7569176903 -2.6404575147 3.0704622096 
 O 10.0212883421 -8.7988046173 -2.5962751314 
 O 3.4620105543 -1.8643827415 -0.2894609186 
 O 8.0710287666 -3.3598363282 2.3425638891 
 O 1.8898161109 -10.0017392183 -2.2995000711 
 O -2.6961778811 -3.2004280676 2.7724742822 
 O 10.3387791368 9.7787800452 0.7595749790 
 O 2.0280443388 3.6561582903 -0.7000866911 
 O -8.4327653282 -0.9730147860 -1.5900432959 
 H 7.7633542676 -4.1437149163 2.8510348445 
 H 1.6225598633 -9.1680418180 -2.7521434528 
 O 10.2101596538 5.3045960579 1.0609541213 
 O 0.5950173047 2.8568724072 2.5381760859 
 O 6.6459289701 3.4848886424 -1.6894099158 
 O 1.8094946012 -7.4688323403 -1.4534950741 
 O -9.3338135292 -6.9266098967 1.4905933018 
 O 5.1725145944 -0.1464129148 -1.3004555794 
 O 1.9650249103 -0.6203794480 3.0421169148 
 O -8.8610806315 10.8968173003 0.1181628156 
 O 10.7245274048 -4.8639703317 -1.3165430505 
 O -3.2551559457 7.2058272345 -2.2128854064 
 H -8.4185149155 -7.0026933010 1.8664717280 
 H 4.5400962153 -0.9090831059 -1.3515399900 
 O 2.7960335320 8.3673865830 1.1779573297 
 O 5.4921779218 5.5105761764 1.2989177131 
 O -1.1023150923 1.2742361849 -0.4676734805 
 O 8.4970986658 5.4276234963 -2.2770587677 
 O -0.8030637041 -7.2710506570 2.4149780960 
 O -4.5326111653 1.1718174011 -1.2105148634 
 O -0.2997587917 -4.8057459707 2.8230959424 
 O -3.6910711849 2.4517493789 2.0542504659 
 O 0.1278029727 -0.9413933163 0.0475544553 
 O 4.5716939689 7.3861013893 -1.9848736350 
 H -0.8342460257 -6.5891825276 3.1320820245 
 H -4.8886509524 0.3476323338 -1.6120829717 
# End of system coordinates 
  &END COORD 
 &END SUBSYS 
 &PRINT 
  &STRESS_TENSOR 
   FILENAME __STD_OUT__ 
   LOG_PRINT_KEY TRUE 
   ADD_LAST NUMERIC 
    &EACH 
     CELL_OPT 1 
    &END EACH 
   &END STRESS_TENSOR 
 &END PRINT 
&END FORCE_EVAL 
&GLOBAL 
  PROJECT     geo_opt_go_patch 
  RUN_TYPE    CELL_OPT 
  PRINT_LEVEL LOW 
&END GLOBAL 
&MOTION 
 &CELL_OPT 
  EXTERNAL_PRESSURE        0 0 0 0 0 0 0 0 0 
  KEEP_ANGLES                TRUE 
  KEEP_SYMMETRY                TRUE 
  MAX_ITER                         1000 
 &END CELL_OPT 
# Uncomment to allow printing of stress tensor. 
# Also need to uncomment the stress tensor evaluation. 
 &PRINT 
  &STRESS 
  &END STRESS 
 &END PRINT 
# End of uncomment 
&END MOTION 
================================== 
 
 
 
On Saturday, May 3, 2014 9:33:44 AM UTC-5, jgh wrote:Hi  
  
I cannot see any problematic behavior when running a similar  
system (you don't give us your exact input).  
Could it be that the additional SCF iterations you see, are just the  
finite difference calculations from the numerical stress evaluation?  
BTW why not using the analytic stress evaluation?  
Also, if you are using DFTB and periodic boundary conditions I would  
strongly advice to use EWALD!  
  
regards  
  
Juerg  
  
--------------------------------------------------------------  
Juerg Hutter                         Phone : ++41 44 635 4491  
Institut für Chemie                  FAX   : ++41 44 635 6838  
Universität Zürich                   E-mail: hut... at chem.uzh.ch  
Winterthurerstrasse 190  
CH-8057 Zürich, Switzerland  
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