QuantumMisaka
commented
3 days ago Something strange in the running_cell-relax.log of this provided examples
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TOTAL-FORCE (eV/Angstrom)
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Na1 -0.0056131811 0.0087664232 0.0072714878
Na2 -0.0146848906 0.0038302672 0.0005946631
Na3 0.0009664832 -0.0140918210 0.0113929781
Na4 0.0130495126 0.0100048434 0.0056475799
Na5 -0.0204330546 0.0100914373 -0.0032582458
Na6 0.0082309791 -0.0057199089 0.0069491504
Na7 -0.0157026853 -0.0107612386 0.0015233451
Na8 0.0009679314 0.0018673628 0.0016366256
Na9 0.0090879056 0.0068786545 -0.0005171809
Na10 0.0135296492 -0.0012140659 -0.0015003819
Na11 0.0078727483 -0.0056567025 -0.0024296097
Na12 -0.0041701216 0.0036109239 -0.0009809124
Na13 -0.0003689964 -0.0066907211 -0.0045198990
Na14 0.0040876815 -0.0053034487 0.0080994458
Na15 -0.0132803365 0.0008038895 -0.0072937173
Na16 -0.0088138411 -0.0097020014 -0.0050762713
Na17 0.0074879608 0.0090966724 -0.0132083142
Na18 -0.0042460203 0.0060361527 0.0032020005
Na19 -0.0094963193 0.0021047623 0.0017550827
Na20 -0.0124256320 0.0022740574 -0.0064329379
Na21 0.0045771005 -0.0033507441 0.0030758497
Na22 0.0017655761 0.0019617162 -0.0020064173
Na23 -0.0151462177 0.0083665490 0.0025293235
Na24 0.0088003831 0.0055922623 0.0060306079
Na25 0.0168310243 -0.0053978745 0.0024766717
Na26 0.0009673391 0.0067003568 -0.0064644930
Na27 0.0078383438 -0.0161939178 0.0112505571
Na28 0.0115741248 -0.0127656258 0.0166082513
Na29 0.0017928449 0.0014845638 0.0031892006
Na30 -0.0049682608 0.0070136339 -0.0014732109
Na31 -0.0096672892 -0.0110981132 0.0043855051
Na32 -0.0011484792 0.0047027944 0.0075979710
Na33 0.0068326865 -0.0024389165 0.0012975562
Na34 -0.0132082079 0.0104034332 -0.0004411046
Na35 0.0158474919 0.0039542004 0.0058296642
Na36 -0.0174266397 0.0084339659 0.0027614319
Na37 0.0058905847 -0.0109053197 -0.0071920128
Na38 -0.0045774617 0.0038242962 -0.0051983623
Na39 0.0057036709 -0.0063745865 -0.0098932424
Na40 -0.0128801184 -0.0044328456 -0.0049241899
Na41 0.0155411866 0.0005663832 -0.0029392940
Na42 0.0077899950 -0.0062474244 -0.0154756490
Na43 0.0087316039 0.0147151159 0.0043783289
Na44 -0.0024423431 0.0037390668 -0.0074919523
Na45 -0.0043179498 -0.0127809925 -0.0025090446
Na46 0.0147343207 0.0126083849 -0.0035603690
Na47 -0.0121250522 -0.0034887660 -0.0006562208
Na48 -0.0057867542 -0.0020261021 -0.0007425069
Na49 0.0099252798 -0.0089670623 -0.0034880703
Na50 0.0025054446 0.0061760293 0.0001903324
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TOTAL-STRESS (KBAR)
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1499.9375476319 0.4578363302 -0.1952807687
0.4578363302 1499.6219681113 0.0250767299
-0.1952807687 0.0250767299 1499.4928884088
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TOTAL-PRESSURE: 1499.684135 KBAR
Largest gradient in stress is 0.507112
Threshold is = 1.000000
Relaxation is not converged yet!Please check the stress gradient information
And, I guess there are some problems in our cell-relax algorithm
Describe the bug
From the user, the relaxation fails to converge.
Naexample.zip
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
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