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<style type="text/css">p { margin-bottom: 0.1in; line-height: 120%; }</style><p style="margin-bottom: 0in; line-height: 100%">Dear all CP2K users,</p><p style="margin-bottom: 0in; line-height: 100%"><br></p><p style="margin-bottom: 0in; line-height: 100%">
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</p><p style="margin-bottom: 0in; line-height: 100%">I am a new CP2K
user. I am trying to converge CUTOFF and REL_CUTOFF values for bulk
wurtzite ZnO structure with CP2K 4.0. I followed the detailed protocol provided in
the website (https://www.cp2k.org/howto:converging_cutoff). I find
that the convergence with respect to CUTOFF is very slow. I am using
PBE functional with GTH pseudopotentials and double zeta quality
DZVP-MOLOPT-SR-GTH basis set. For some reason I had to turn CHOLESKY
OFF. I also tried increasing the EPS_DEFAULT to 1.0E-14 but that did
not help. In accordance with a previous post I have also included
USE_FINER_GRID in &XC_GRID section. The set of single point
calculations with 80 Ry for REL_CUTOFF is given below:<br><br>#
REL_CUTOFF = 80<br># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 |
NG on grid 2 | NG on grid 3 | NG on grid 4<br>
200.00 -657.4213933987 36684 21860
10104 56<br> 250.00
-657.4335430328 36240 16020
16388 56<br> 300.00
-657.4341365218 34908 15184
18556 56<br> 350.00
-657.4384146252 32228 16680
14764 5032<br> 400.00
-657.4324674408 25868 22944
14820 5072<br> 450.00
-657.4347000952 25332 20208
18092 5072<br> 500.00
-657.4356129316 23548 17320
22708 5128<br> 550.00
-657.4347921404 23548 14568
20428 10160<br> 600.00
-657.4332115807 23548 13136
21860 10160<br> 650.00
-657.4335385743 23264 13420
21860 10160<br> 700.00
-657.4316842547 22684 14000
16772 15248<br> 750.00
-657.4316842544 22684 13556
16020 16444<br> 800.00
-657.4330871943 19676 15232
17352 16444<br> 850.00
-657.4339224245 18868 16040
15184 18612<br> 900.00
-657.4339224241 17812 17096
15184 18612<br> 950.00
-657.4332111532 15764 19144
15184 18612<br> 1000.00
-657.4333137052 14388 20424
14096 19796<br><br> I have also attached the corresponding
template inputfile that I am using.</p><p style="margin-bottom: 0in; line-height: 100%"><br></p><p style="margin-bottom: 0in; line-height: 100%">I have also tried changing the basis set on "O" from DZVP-MOLOPT-SR-GTH to DZVP-MOLOPT-GTH. The results are more or less similar:</p><p style="margin-bottom: 0in; line-height: 100%"><br></p><p style="margin-bottom: 0in; line-height: 100%"># REL_CUTOFF = 80<br># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4 | NG on grid 5<br> 200.00 -657.0308787529 61432 30637 30882 120 0<br> 250.00 -657.0429305605 54024 31358 34084 3605 0<br> 300.00 -657.0434513084 51699 28121 31728 11523 0<br> 350.00 -657.0479451098 46119 28694 31660 16548 50<br> 400.00 -657.0417893365 43438 29367 33668 16548 50<br> 450.00 -657.0440489204 42768 25833 33054 21366 50<br> 500.00 -657.0449114959 41900 21637 32434 27050 50<br> 550.00 -657.0441812146 35446 27566 32959 26980 120<br> 600.00 -657.0426019141 34868 26564 30637 30882 120<br> 650.00 -657.0429345818 33961 24151 32456 28898 3605<br> 700.00 -657.0410773531 33535 21779 30068 34084 3605<br> 750.00 -657.0410773529 33535 20489 31358 34084 3605<br> 800.00 -657.0425113625 28635 23730 30457 36644 3605<br> 850.00 -657.0432906095 26725 25640 30457 28726 11523<br> 900.00 -657.0432906090 26027 25672 28121 31728 11523<br> 950.00 -657.0425912354 26027 25672 24347 35452 11573<br> 1000.00 -657.0426760657 25416 23385 26012 36685 11573<br></p><p style="margin-bottom: 0in; line-height: 100%"><br></p><p style="margin-bottom: 0in; line-height: 100%">Note that in the above set NGRIDS is set to 5 according to the comment section in BASIS_MOLOPT file.</p><p style="margin-bottom: 0in; line-height: 100%"><br></p><p style="margin-bottom: 0in; line-height: 100%">Please advice/ comment whether this seems natural or if you have any further suggestion on the keywords I am using in the inputfile. Thanks in advance.<br></p>
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