[CP2K:5232] Stress Tensor forcing SCF Wavefunction Optimization
Rafael Soler-Crespo
rasole... at gmail.com
Tue May 13 03:29:44 UTC 2014
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_ANALYTICAL
&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
C -2.8047748598 -9.8380490000 -0.6483639658
C 0.0305892406 -9.8380490000 -0.7150005959
C 1.5204352714 -9.8380490000 -0.8875680764
C 4.2690168758 -9.8380490000 -0.3760461092
C 5.6664878525 -9.8380490000 -0.4625534107
C 8.4484394028 -9.8380490000 -1.0534139503
C 9.7255781492 -9.8380490000 -1.6742526456
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C -2.7886680738 -7.3678348562 0.1494769378
C 0.0178930434 -7.4922386793 0.2233465195
C 1.4362238243 -7.3305334791 0.0153523063
C 4.3072200959 -7.3730543584 -0.0323089425
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C 4.2793779988 -4.9936842255 0.6343906667
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C -2.1681493315 11.0678050000 -1.1972113971
C -0.6524133221 11.0678050000 -1.1653715291
C 2.0849982762 11.0678050000 -0.1778413260
C 3.5623284838 11.0678050000 -0.0387246169
C 6.3702821610 11.0678050000 -0.6122889482
C 7.7818188869 11.0678050000 -0.8354309890
C 10.6500000000 11.2615247735 -1.3277095855
O -6.6289090421 -6.8320070089 1.7057488478
O -0.7610428528 8.0991394985 -2.6569148907
O -4.8440885735 4.8443600074 1.3465768260
O -4.6777363828 -9.2253342445 1.0989554957
O 10.2079764542 0.4934541487 -2.1276211008
O 10.1834111926 -2.2872437197 -1.8194138459
H -6.0183534352 -7.5931201854 1.8487058250
H -0.7850313932 8.9604531716 -3.1420253848
O 9.7864808712 -7.9014405994 0.6665056612
O 1.2677257521 10.5993865538 0.9400193675
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O -6.3098448737 -7.5059310232 -1.8978221721
O -5.3375697440 -1.0965373352 2.7056546258
O -2.6166192167 10.9209562979 -2.5778386721
O 7.3464299452 -9.0322427143 0.9743154124
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
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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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