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