<div dir="ltr"><div dir="ltr">Hi Juerg,<div><br></div><div>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.</div><div><br></div><div>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:</div><div><br></div><div><div> *** SCF run NOT converged ***</div><div><br></div><div><br></div><div> Core Hamiltonian energy: -514.15564300498284</div><div> Repulsive potential energy: 15.42812723286143</div><div> Electronic energy: 0.81658900421239</div><div> Dispersion energy: 0.00000000000000</div><div><br></div><div> Total energy: -497.91092676790907</div><div><br></div><div> *****************************<wbr>******************************<wbr>**************** </div><div> *** 18:26:20 ERRORL2 in qs_dftb_coulomb:build_dftb_<wbr>coulomb processor 0 *** </div><div> *** :: err=-300 condition FAILED at line 271 *** </div><div> *****************************<wbr>******************************<wbr>**************** </div></div><div><br></div><div>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!</div><div><br></div><div>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?</div><div><br></div><div>Thanks a million for your response and help in advance!</div><div>Rafael</div><div>==============================<wbr>=====</div><div>INPUT</div><div><br></div><div><div>&FORCE_EVAL</div><div> STRESS_TENSOR DIAGONAL_ANALYTICAL</div><div> &DFT</div><div> &QS</div><div> METHOD DFTB</div><div> &DFTB</div><div> SELF_CONSISTENT T</div><div> DO_EWALD <span style="white-space:pre"> </span> F</div><div> DISPERSION F</div><div> &PARAMETER</div><div> PARAM_FILE_PATH /home/ras536/dftb_parameter_<wbr>sets/cp2k/scc/</div><div> PARAM_FILE_NAME parameter_table</div><div> UFF_FORCE_FIELD uff_table</div><div> &END PARAMETER</div><div> &END DFTB</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> MAX_SCF 200</div><div> &OT ON</div><div> LINESEARCH <span style="white-space:pre"> </span>3PNT</div><div> PRECONDITIONER <span style="white-space:pre"> </span>FULL_SINGLE</div><div> &END OT</div><div> &END SCF</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div># Change with the system coordinates</div><div> ABC <span style="white-space:pre"> </span>21.30 22.14 100</div><div> ALPHA_BETA_GAMMA <span style="white-space:pre"> </span>90 90 90</div><div> PERIODIC <span style="white-space:pre"> </span>XYZ</div><div> SYMMETRY<span style="white-space:pre"> </span>ORTHORHOMBIC</div><div># End of changes</div><div> &END CELL</div><div> &COORD</div><div># Paste here system coordinates</div><div> C -8.2554109139 -9.8380490000 -1.6801378957</div><div> C -6.9603351788 -9.8380490000 -1.0891408567</div><div> C -4.2077759278 -9.8380490000 -0.1860590641</div><div> C -2.8047748598 -9.8380490000 -0.6483639658</div><div> C 0.0305892406 -9.8380490000 -0.7150005959</div><div> C 1.5204352714 -9.8380490000 -0.8875680764</div><div> C 4.2690168758 -9.8380490000 -0.3760461092</div><div> C 5.6664878525 -9.8380490000 -0.4625534107</div><div> C 8.4484394028 -9.8380490000 -1.0534139503</div><div> C 9.7255781492 -9.8380490000 -1.6742526456</div><div> C -8.4934336677 -7.1450588005 -0.7827875533</div><div> C -7.0439867935 -7.2373328254 -0.6570825690</div><div> C -4.1763859225 -7.2904474044 -0.0793908609</div><div> C -2.7886680738 -7.3678348562 0.1494769378</div><div> C 0.0178930434 -7.4922386793 0.2233465195</div><div> C 1.4362238243 -7.3305334791 0.0153523063</div><div> C 4.3072200959 -7.3730543584 -0.0323089425</div><div> C 5.7027726205 -7.3779693175 0.0553353058</div><div> C 8.5981901881 -7.4077687091 -0.0953368521</div><div> C 9.9552305820 -7.2057395822 -0.6606185678</div><div> C -8.5331267996 -4.9483020547 0.3406093844</div><div> C -7.0724367777 -4.9564599509 0.2657712613</div><div> C -4.2254424230 -4.9846974287 0.7071689382</div><div> C -2.8480576373 -5.0882055399 1.0069512422</div><div> C 0.0704776256 -5.2273656984 1.4576809278</div><div> C 1.5257384248 -5.1081956570 1.1763373988</div><div> C 4.2793779988 -4.9936842255 0.6343906667</div><div> C 5.7071843984 -4.9113081353 0.1905227833</div><div> C 8.5552943829 -4.9957621971 0.6352164812</div><div> C 9.9189472104 -4.9939128450 0.5829994583</div><div> C -8.6002141940 -2.4819289823 0.3741555523</div><div> C -7.1563188658 -2.4454452797 0.7116466576</div><div> C -4.3069012779 -2.5216286004 1.0850320691</div><div> C -2.8791481429 -2.5543815024 1.4631591816</div><div> C 0.0388908363 -2.6260056301 1.8026088121</div><div> C 1.5435289812 -2.6441866489 1.8122642874</div><div> C 4.2647290881 -2.5425531361 0.7709570099</div><div> C 5.7360443357 -2.4940389231 0.6446448620</div><div> C 8.5099570392 -2.5179613785 0.1399341536</div><div> C 9.8721387228 -2.6411693850 -0.4011131502</div><div> C -8.4596011734 -0.0818263347 -0.3925756458</div><div> C -7.0936995431 -0.0443212834 0.2175360225</div><div> C -4.2696487161 0.0001302190 0.8565730368</div><div> C -2.8248985105 -0.0843239729 0.6959641828</div><div> C 0.1325543046 -0.0578172287 1.2380994318</div><div> C 1.5244604184 0.0052842805 1.7886408986</div><div> C 4.4064702533 -0.0221312965 1.0209496686</div><div> C 5.6121787770 -0.0464685329 0.1157682169</div><div> C 8.4534206770 -0.1049637767 -0.4199252111</div><div> C 9.8563988959 -0.1437484903 -0.8402668336</div><div> C -8.5467454195 2.3532929023 -0.3010984903</div><div> C -7.1219726175 2.3874681466 -0.0098605373</div><div> C -4.3151789651 2.4829173878 0.7291164593</div><div> C -2.8280302271 2.4935603169 0.8494013989</div><div> C 0.0400047393 2.5507542999 1.2060003356</div><div> C 1.5225558810 2.5683173807 1.4245379389</div><div> C 4.5367289495 2.5216544772 1.0636492603</div><div> C 5.8374928297 2.4316470815 0.3735257264</div><div> C 8.5233373896 2.3386910061 -0.6326970839</div><div> C 9.9150883808 2.3913769374 -0.6665557150</div><div> C -8.5514445928 4.8621601929 -0.4374486331</div><div> C -7.1149147430 4.8158156210 -0.4428978207</div><div> C -4.2341671084 4.9415211135 -0.0028013005</div><div> C -2.7572522644 4.8691927236 0.0315161057</div><div> C 0.0363238454 4.8427722188 0.1550498238</div><div> C 1.5073395029 4.7940200263 0.1241373993</div><div> C 4.4058959873 5.0335214517 0.4013105731</div><div> C 5.8415572798 5.0141215284 -0.0529185737</div><div> C 8.5677091315 4.8628974386 -0.9011544249</div><div> C 9.9243054687 4.8382533422 -0.3154870541</div><div> C -8.5785988586 7.3208566965 -0.8812910916</div><div> C -7.0859748318 7.3055543123 -1.1253976473</div><div> C -4.1784573301 7.2726438967 -1.0526749672</div><div> C -2.7206040161 7.2332650301 -0.8223777357</div><div> C 0.0940719511 7.2059048429 -0.6611814788</div><div> C 1.4399475863 7.2448802650 -0.4340429073</div><div> C 4.2454803743 7.3274491113 -0.5512818488</div><div> C 5.6854421612 7.3566202427 -0.9311017225</div><div> C 8.5393584777 7.4231842542 -0.7947132985</div><div> C 9.8189258148 7.4524790797 0.0017242812</div><div> C -8.3732267677 9.6612076320 -0.3589679883</div><div> C -7.0051511115 9.7755665711 -0.7041647465</div><div> C -4.2222400713 9.7461527022 -0.4047688945</div><div> C -2.7261578687 9.8045406793 -0.5267790495</div><div> C 0.0911966208 9.7547547599 -1.1007446745</div><div> C 1.3476230119 9.7888534697 -0.3018801496</div><div> C 4.3439053738 9.8029462979 -0.0739978476</div><div> C 5.7135153097 9.8113572154 -0.6010994960</div><div> C 8.5289252374 9.8932420524 -0.8478175239</div><div> C 9.9871250606 10.0682630023 -0.6589134998</div><div> C -9.2300000000 -7.8325637473 -1.7536439658</div><div> C -6.2731676559 -8.5557452059 -0.8725724256</div><div> C -4.9351808173 -8.5554172499 -0.2197641234</div><div> C -2.0704457686 -8.5704609705 -0.3555369196</div><div> C -0.6063485758 -8.6588286762 -0.2747244544</div><div> C 2.1833164547 -8.5373715834 -0.4947031257</div><div> C 3.6193971798 -8.5942803810 -0.2741664115</div><div> C 6.3957988846 -8.6471152497 -0.1032894572</div><div> C 7.8658522400 -8.6647078304 -0.3936925714</div><div> C 10.6500000000 -7.8592320412 -1.7610761829</div><div> C -9.2300000000 -6.2665845556 0.2010576526</div><div> C -6.3881315619 -6.2875644977 0.3614184746</div><div> C -4.8977218596 -6.1428534643 0.2429583275</div><div> C -2.1242771475 -6.2711961217 0.7113046670</div><div> C -0.6957422206 -6.5292807572 1.1461770651</div><div> C 2.1888552860 -6.2126099822 0.6057356014</div><div> C 3.5795668231 -6.1875225776 0.3899015044</div><div> C 6.4524409374 -6.2053121678 0.3215992249</div><div> C 7.8374927331 -6.2197122713 0.3892422550</div><div> C 10.6500000000 -5.9729374753 -0.2788794784</div><div> C -9.2300000000 -3.7943937956 0.2547955533</div><div> C -6.3569092266 -3.6875161719 0.5047847628</div><div> C -4.9297888572 -3.7129824661 0.8554043837</div><div> C -2.1777099679 -3.8910725962 1.5464153272</div><div> C -0.6897478397 -3.9440275381 1.6806052834</div><div> C 2.2316486052 -3.8971569891 1.3971083452</div><div> C 3.6004895148 -3.8417692248 1.0463822284</div><div> C 6.4174662317 -3.6975585666 0.6770607764</div><div> C 7.8921126614 -3.6723730235 0.8937721592</div><div> C 10.6500000000 -3.8702304200 -0.1015888358</div><div> C -9.2300000000 -1.3643971547 -0.3946000942</div><div> C -6.4239754622 -1.1829277204 0.5875498637</div><div> C -5.0625760414 -1.2025026840 1.2393381572</div><div> C -2.0899365660 -1.3591238299 1.0325078484</div><div> C -0.6022622833 -1.3704798000 1.2576697101</div><div> C 2.2770142953 -1.3021813022 1.7826004797</div><div> C 3.6117105941 -1.2456095524 1.1228126380</div><div> C 6.4240571173 -1.2672147737 0.4450576208</div><div> C 7.8176374693 -1.3058406979 0.0948670931</div><div> C 10.6500000000 -1.4089354912 -0.7174852064</div><div> C -9.2300000000 1.1690965759 -0.5296955925</div><div> C -6.4190432860 1.2200688718 0.2300154157</div><div> C -4.9200055446 1.1937960809 0.2227836837</div><div> C -2.0699137548 1.2114864538 0.6218006355</div><div> C -0.6030423171 1.2243624865 0.9301967541</div><div> C 2.2990791703 1.2964366528 1.6652055840</div><div> C 3.8083336035 1.2486383846 1.4059399459</div><div> C 6.4237474346 1.2227985235 0.0904971675</div><div> C 7.7870937684 1.1307610658 -0.4081797618</div><div> C 10.6500000000 1.1572259982 -0.8711299063</div><div> C -9.2300000000 3.6048663212 -0.3940892390</div><div> C -6.4496204946 3.6594216864 -0.0775582487</div><div> C -5.0416364017 3.7417617647 0.3749721528</div><div> C -2.0839594190 3.7319213011 0.5289052670</div><div> C -0.6753282603 3.7198759329 0.5928422298</div><div> C 2.2748716577 3.6809570200 0.7683983178</div><div> C 3.7577996443 3.8072184769 0.9719675100</div><div> C 6.4087620795 3.6522315561 -0.2206615081</div><div> C 7.7919825795 3.5923343899 -0.7826897269</div><div> C 10.6500000000 3.5963070964 -0.5356003656</div><div> C -9.2300000000 6.0801776209 -0.4461744497</div><div> C -6.3794889562 5.9930139084 -0.9376796211</div><div> C -4.8975806596 5.9794704444 -0.8598551256</div><div> C -2.0354212531 5.9953390133 -0.3835130465</div><div> C -0.6293789958 5.9869511796 -0.3527784755</div><div> C 2.2037798592 6.0616371756 -0.1183521781</div><div> C 3.5669153457 6.1034744510 -0.1055506858</div><div> C 6.4062984138 6.0967107948 -0.8843790940</div><div> C 7.8568772699 6.1447110541 -1.0693363526</div><div> C 10.6500000000 6.1444582970 -0.0842165521</div><div> C -9.2300000000 8.5863543297 -0.4901248403</div><div> C -6.2927826370 8.5450776841 -0.9024141746</div><div> C -4.9215269697 8.5334655000 -0.8653521562</div><div> C -1.9940875265 8.5164822035 -0.6272077266</div><div> C -0.6206966288 8.4115176199 -1.2471555320</div><div> C 2.0966787479 8.5220744732 -0.1284748887</div><div> C 3.5828957507 8.5415635646 -0.0402279786</div><div> C 6.4078656451 8.6415829221 -0.8824985224</div><div> C 7.8469833696 8.6384833950 -0.8840406513</div><div> C 10.6500000000 8.7379434947 -0.2136071864</div><div> C -9.2300000000 11.4995858204 -1.1160295455</div><div> C -6.3855524443 11.0678050000 -0.6840123785</div><div> C -4.9791153776 11.0678050000 -0.3130180005</div><div> C -2.1681493315 11.0678050000 -1.1972113971</div><div> C -0.6524133221 11.0678050000 -1.1653715291</div><div> C 2.0849982762 11.0678050000 -0.1778413260</div><div> C 3.5623284838 11.0678050000 -0.0387246169</div><div> C 6.3702821610 11.0678050000 -0.6122889482</div><div> C 7.7818188869 11.0678050000 -0.8354309890</div><div> C 10.6500000000 11.2615247735 -1.3277095855</div><div> O -6.6289090421 -6.8320070089 1.7057488478</div><div> O -0.7610428528 8.0991394985 -2.6569148907</div><div> O -4.8440885735 4.8443600074 1.3465768260</div><div> O -4.6777363828 -9.2253342445 1.0989554957</div><div> O 10.2079764542 0.4934541487 -2.1276211008</div><div> O 10.1834111926 -2.2872437197 -1.8194138459</div><div> H -6.0183534352 -7.5931201854 1.8487058250</div><div> H -0.7850313932 8.9604531716 -3.1420253848</div><div> O 9.7864808712 -7.9014405994 0.6665056612</div><div> O 1.2677257521 10.5993865538 0.9400193675</div><div> O -2.4240923761 -1.0745716810 -0.3805919937</div><div> O -6.3098448737 -7.5059310232 -1.8978221721</div><div> O -5.3375697440 -1.0965373352 2.7056546258</div><div> O -2.6166192167 10.9209562979 -2.5778386721</div><div> O 7.3464299452 -9.0322427143 0.9743154124</div><div> O -8.1758245819 -2.3056573684 1.7996205538</div><div> O -6.5707343797 -4.1791396933 -0.8939126621</div><div> O 0.0348346675 10.4976279582 -2.3617001579</div><div> H -4.5124573410 -1.3414433795 3.1831919275</div><div> H -2.4760365573 11.7942184241 -3.0152739481</div><div> O 4.4048079834 3.4479539428 2.2230009769</div><div> O -4.7219891251 10.2161314670 0.8965614283</div><div> O -2.6044949790 -8.8118862401 -1.7300593484</div><div> O -8.5860226476 -8.7861613327 -2.6011121064</div><div> O 9.3109418613 7.5528426776 1.3721215308</div><div> O 5.6653747209 -4.7076142666 -1.2920345798</div><div> O -2.0307910841 9.2450245497 0.6481865681</div><div> O 4.1631920709 10.5365606695 1.2045232050</div><div> O -5.5426461217 5.5383606761 -2.1026189311</div><div> O -8.0148463242 7.3145429968 -2.2722065085</div><div> H 10.0569505282 7.3957517196 1.9910989603</div><div> H 5.1173462960 -3.9070169743 -1.4629850022</div><div> O 3.2436019737 1.3753032380 2.7768907508</div><div> O 0.7569176903 -2.6404575147 3.0704622096</div><div> O 10.0212883421 -8.7988046173 -2.5962751314</div><div> O 3.4620105543 -1.8643827415 -0.2894609186</div><div> O 8.0710287666 -3.3598363282 2.3425638891</div><div> O 1.8898161109 -10.0017392183 -2.2995000711</div><div> O -2.6961778811 -3.2004280676 2.7724742822</div><div> O 10.3387791368 9.7787800452 0.7595749790</div><div> O 2.0280443388 3.6561582903 -0.7000866911</div><div> O -8.4327653282 -0.9730147860 -1.5900432959</div><div> H 7.7633542676 -4.1437149163 2.8510348445</div><div> H 1.6225598633 -9.1680418180 -2.7521434528</div><div> O 10.2101596538 5.3045960579 1.0609541213</div><div> O 0.5950173047 2.8568724072 2.5381760859</div><div> O 6.6459289701 3.4848886424 -1.6894099158</div><div> O 1.8094946012 -7.4688323403 -1.4534950741</div><div> O -9.3338135292 -6.9266098967 1.4905933018</div><div> O 5.1725145944 -0.1464129148 -1.3004555794</div><div> O 1.9650249103 -0.6203794480 3.0421169148</div><div> O -8.8610806315 10.8968173003 0.1181628156</div><div> O 10.7245274048 -4.8639703317 -1.3165430505</div><div> O -3.2551559457 7.2058272345 -2.2128854064</div><div> H -8.4185149155 -7.0026933010 1.8664717280</div><div> H 4.5400962153 -0.9090831059 -1.3515399900</div><div> O 2.7960335320 8.3673865830 1.1779573297</div><div> O 5.4921779218 5.5105761764 1.2989177131</div><div> O -1.1023150923 1.2742361849 -0.4676734805</div><div> O 8.4970986658 5.4276234963 -2.2770587677</div><div> O -0.8030637041 -7.2710506570 2.4149780960</div><div> O -4.5326111653 1.1718174011 -1.2105148634</div><div> O -0.2997587917 -4.8057459707 2.8230959424</div><div> O -3.6910711849 2.4517493789 2.0542504659</div><div> O 0.1278029727 -0.9413933163 0.0475544553</div><div> O 4.5716939689 7.3861013893 -1.9848736350</div><div> H -0.8342460257 -6.5891825276 3.1320820245</div><div> H -4.8886509524 0.3476323338 -1.6120829717</div><div># End of system coordinates</div><div> &END COORD</div><div> &END SUBSYS</div><div> &PRINT</div><div> &STRESS_TENSOR</div><div> FILENAME __STD_OUT__</div><div> LOG_PRINT_KEY TRUE</div><div> ADD_LAST NUMERIC</div><div> &EACH</div><div> CELL_OPT 1</div><div> &END EACH</div><div> &END STRESS_TENSOR</div><div> &END PRINT</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT geo_opt_go_patch</div><div> RUN_TYPE CELL_OPT</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&MOTION</div><div> &CELL_OPT</div><div> EXTERNAL_PRESSURE<span style="white-space:pre"> </span>0 0 0 0 0 0 0 0 0</div><div> KEEP_ANGLES<span style="white-space:pre"> </span>TRUE</div><div> KEEP_SYMMETRY<span style="white-space:pre"> </span>TRUE</div><div> MAX_ITER <span style="white-space:pre"> </span>1000</div><div> &END CELL_OPT</div><div># Uncomment to allow printing of stress tensor.</div><div># Also need to uncomment the stress tensor evaluation.</div><div> &PRINT</div><div> &STRESS</div><div> &END STRESS</div><div> &END PRINT</div><div># End of uncomment</div><div>&END MOTION</div></div><div>==============================<wbr>====</div><div><br></div><div><br></div><div><br>On Saturday, May 3, 2014 9:33:44 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi
<br>
<br>I cannot see any problematic behavior when running a similar
<br>system (you don't give us your exact input).
<br>Could it be that the additional SCF iterations you see, are just the
<br>finite difference calculations from the numerical stress evaluation?
<br>BTW why not using the analytic stress evaluation?
<br>Also, if you are using DFTB and periodic boundary conditions I would
<br>strongly advice to use EWALD!
<br>
<br>regards
<br>
<br>Juerg
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie FAX <wbr>: ++41 44 635 6838
<br>Universität Zürich E-<wbr>mail: <a>hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
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