WARNING: CRYSTAL23 introduces very few changes to the default settings of the program compared to CRYSTAL17

SCF

The DIIS scheme is disabled by default when running in massively parallel mode with MPPCrystal; It can be activated by use of the DIIS keyword.

Density Functional Theory

The size of the numerical integration grid has increased for meta-GGA func- tionals. For most of them, it corresponds to the XXXLGRID option, while for SCAN based DFAs is set to HUGEGRID option. In both cases the new default integration grid cannot be modified by the user.

Test cases

CRYSTAL23 versus CRYSTAL17 total energies (hartree) (inputs and outputs)

                                CRYSTAL17       CRYSTAL23      CRY23-CRY17
                                [default]       [default]      [default]
                                  Etot            Etot            DEtot
                 test00       -110.76493545   -110.76493545    0.00000000
                 test01        -39.72672424    -39.72672424    0.00000000
                 test02       -223.78754821   -223.78754821    0.00000000
                 test03       -893.87461011   -893.87461011    0.00000000
                 test04      -1400.17840968  -1400.17840968    0.00000000
                 test05        -74.83336244    -74.83336244    0.00000000
                 test06        -58.42082558    -58.42082558    0.00000000                               
                 test09        -29.25662575    -29.25662588   -0.00000013
                 test10       -577.82670839   -577.82670820    0.00000019
                 test11       -274.66419186   -274.66419186    0.00000000
                 test12       -447.68124599   -447.68124600   -0.00000001
                 test13        -23.98569013    -23.98569013    0.00000000
                 test14       -159.69729410   -159.69729410    0.00000000
                 test15      -5229.83555019  -5229.83555019    0.00000000
                 test16      -2995.28683806  -2995.28683806    0.00000000
                 test17      -2674.37559036  -2674.37559036    0.00000000
                 test18       -679.27667667   -679.27667667    0.00000000
                 test19       -223.80715191   -223.80715191    0.00000000
                 test20        -89.95529813    -89.95529813    0.00000000
                 test21       -447.57509621   -447.57509621    0.00000000
                 test22       -460.71872433   -460.71872433    0.00000000
                 test23         -8.06132047     -8.06132047    0.00000000
                 test24      -1400.17836996  -1400.17836996    0.00000000
                 test25        -74.84420399    -74.84420399    0.00000000
                 test26        -58.42098616    -58.42098616    0.00000000
                 test27      -2800.73720229  -2800.73720229    0.00000000
                 test28         -8.01152727     -8.01152727    0.00000000
                 test29      -2047.64342095  -2047.64342095    0.00000000
                 test30       -109.04434299   -109.04434299    0.00000000
                 test31      -4095.28742264  -4095.28742264    0.00000000
                 test32        -92.14081075    -92.14081075    0.00000000
                 test33        -92.14161323    -92.14161323    0.00000000
                 test34      -1117.52300500  -1117.52300500    0.00000000
                 test35       -936.50185910   -936.50185910    0.00000000
                 test36       -112.56490317   -112.56490317    0.00000000
                 test37      -3028.36857693  -3028.36857693    0.00000000
                 test38      -2279.14018803  -2279.14018803    0.00000000
                 test43      -1613.25546005  -1613.25546005    0.00000000
                 test47      -4394.62706582  -4394.62706582    0.00000000
                 test01_dft    -40.32090900    -40.32090900    0.00000000
                 test02_dft   -224.92495093   -224.92495093    0.00000000
                 test03_dft   -895.51821314   -895.51821314    0.00000000
                 test04_dft  -1403.86074926  -1403.86074926    0.00000000
                 test05_dft    -75.25766595    -75.25766593    0.00000002
                 test08_dft   -573.30058387   -573.30058388   -0.00000001
                 test11_dft   -275.43131232   -275.43131233   -0.00000001
                 test39_dft   -485.38264774   -485.38264773    0.00000001
                 test40_dft   -337.10946311   -337.10946311    0.00000000
                 test41_dft  -1313.33738951  -1313.33738951    0.00000000
                 test42_dft     -7.52368748     -7.52368748    0.00000000
                 test44_dft  -1421.65785497  -1421.65785497    0.00000000
                 test45_dft  -5280.86080182  -5280.86080182    0.00000000
                 test46_dft  -5280.43953374  -5280.43953375   -0.00000001
                 test47_dft  -4406.90099348  -4406.90099350   -0.00000002
                 test48_dft    -37.61967832    -37.61967832    0.00000000
                 test49_dft    -37.61967832    -37.61967832    0.00000000
                 test50_dft    -37.61967832    -37.61967832    0.00000000
                 test51_dft  -1020.28687390  -1020.28688020   -0.00000630