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-0.02044493 0.00853626 +3*0.0 -0.00521970 0.00093289 -0.01978227 0.00237096 0.00398660 0.01728566 -0.00790045 3*0.0 0.00545661 -0.00087038 0.02500640 -0.00254490 -0.00359786 -0.01796907 0.00743830 +3*0.0 -0.00462417 0.00080520 -0.01792548 0.00208430 0.00349511 0.01543537 -0.00698381 3*0.0 0.00475129 -0.00073933 0.02214085 -0.00219228 -0.00310680 -0.01576205 0.00646936 +3*0.0 -0.00408929 0.00069396 -0.01620644 0.00182911 0.00305911 0.01375670 -0.00616237 3*0.0 0.00413041 -0.00062707 0.01955518 -0.00188537 -0.00267831 -0.01379965 0.00561622 +3*0.0 -0.00360986 0.00059720 -0.01461938 0.00160238 0.00267303 0.01223715 -0.00542775 3*0.0 0.00358497 -0.00053103 0.01722913 -0.00161884 -0.00230512 -0.01205911 0.00486674 +3*0.0 -0.00318097 0.00051316 -0.01315823 0.00140133 0.00233177 0.01086472 -0.00477210 3*0.0 0.00310677 -0.00044899 0.01514289 -0.00138786 -0.00198069 -0.01051918 0.00420979 +3*0.0 -0.00279807 0.00044028 -0.01181667 0.00122339 0.00203066 0.00962791 -0.00418812 3*0.0 0.00268832 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-0.00052395 0.00006178 -0.00274032 0.00021108 0.00033827 0.00195994 -0.00076269 3*0.0 0.00042458 -0.00004063 0.00231790 -0.00017316 -0.00023540 -0.00158773 0.00055898 +3*0.0 -0.00045065 0.00005184 -0.00239315 0.00018060 0.00028801 0.00169797 -0.00065461 3*0.0 0.00036040 -0.00003273 0.00198321 -0.00014767 -0.00019680 -0.00136829 0.00047502 +3*0.0 -0.00038694 0.00004341 -0.00208593 0.00015432 0.00024475 0.00146889 -0.00056096 3*0.0 0.00030525 -0.00002612 0.00169584 -0.00012611 -0.00016398 -0.00117979 0.00040343 +3*0.0 -0.00033167 0.00003626 -0.00181478 0.00013172 0.00020759 0.00126897 -0.00047998 3*0.0 0.00025789 -0.00002061 0.00144981 -0.00010787 -0.00013612 -0.00101795 0.00034243 +3*0.0 -0.00028381 0.00003022 -0.00157608 0.00011231 0.00017570 0.00109483 -0.00041007 3*0.0 0.00021724 -0.00001602 0.00123975 -0.00009245 -0.00011250 -0.00087906 0.00029048 +3*0.0 -0.00024243 0.00002511 -0.00136649 0.00009567 0.00014841 0.00094341 -0.00034982 3*0.0 0.00018235 -0.00001222 0.00106089 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C sic +Si O sio +B H bh +C F cf +C Sc csc +F H fh +H F fh +Mo Mo momo +N B nb +N H nh +N Si nsi +O O oo +Sc C scc +Si H sih +Si O sio-d +B N bn +C H ch +H C ch +C Si csi +H B hb +Mo S mos +N N nn +O C oc +O Si osi +Sc N scn +SI H sih-d +Si Si sisi +S S ss + + diff --git a/tests/DFTB/nonscc/nsc b/tests/DFTB/nonscc/nsc new file mode 100644 index 0000000000..d23dcaa51f --- /dev/null +++ b/tests/DFTB/nonscc/nsc @@ -0,0 +1,141 @@ +0.1, 140, +0.0, 0.0252298721, 0.0705981352, -0.0101181398, 0.0245559054, -0.0026172938, 3*0.0, 4.31, 5.0, 9*0.0, +20*0.0, +20*0.0, +20*0.0, +3*0.0 -1.05687284 -1.24252249 0.44991826 0.36976225 -0.74873766 -0.14405213 0.25333503 3*0.0 0.34868933 0.33426239 0.12044577 0.08567679 0.01947997 -0.08289477 0.16861474 +3*0.0 -0.99828695 -1.35244443 0.33464706 0.37531353 -0.75074196 0.04728980 0.07287767 3*0.0 0.39247433 0.39635860 0.15141451 0.09562525 0.01474413 -0.11105317 0.18702391 +3*0.0 -0.87318273 -1.39833237 0.17569364 0.35564122 -0.66812761 0.15251150 -0.04218800 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0.00002 0.00003 4*0.0 0.00006 -0.00001 0.00015 -0.00001 -0.00003 -0.00005 -0.00002 +3*0.0 -0.00004 0.0 -0.00005 0.0 0.00002 0.00002 4*0.0 0.00005 -0.00001 0.00013 -0.00001 -0.00002 -0.00004 -0.00001 +3*0.0 -0.00003 0.0 -0.00005 0.0 0.00002 0.00002 4*0.0 0.00005 0.0 0.00012 -0.00001 -0.00002 -0.00004 -0.00001 +3*0.0 -0.00003 0.0 -0.00005 0.0 0.00002 0.00002 4*0.0 0.00004 0.0 0.00011 -0.00001 -0.00002 -0.00004 -0.00001 +3*0.0 -0.00003 0.0 -0.00004 0.0 0.00002 0.00002 4*0.0 0.00004 0.0 0.00010 -0.00001 -0.00002 -0.00003 -0.00001 +3*0.0 -0.00003 0.0 -0.00004 0.0 0.00001 0.00002 4*0.0 0.00003 0.0 0.00009 -0.00001 -0.00001 -0.00003 -0.00001 +3*0.0 -0.00002 0.0 -0.00004 0.0 0.00001 0.00002 4*0.0 0.00003 0.0 0.00008 -0.00001 -0.00001 -0.00003 -0.00001 diff --git a/tests/DFTB/nonscc/snb b/tests/DFTB/nonscc/snb new file mode 100644 index 0000000000..efcf3f1311 --- /dev/null +++ b/tests/DFTB/nonscc/snb @@ -0,0 +1,201 @@ +0.1, 200, +0.0, 0.1819984589 -0.2293276827 0.1217709688 5*0.0, 5.0, 5.0, 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0.00002 0.0 0.00014 0.00006 5*0.0 0.00039 -0.00003 0.0 -0.00018 -0.00006 +5*0.0 -0.00022 0.00002 0.0 0.00013 0.00005 5*0.0 0.00036 -0.00003 0.0 -0.00016 -0.00006 +5*0.0 -0.00020 0.00002 0.0 0.00012 0.00005 5*0.0 0.00033 -0.00003 0.0 -0.00015 -0.00005 +5*0.0 -0.00019 0.00002 0.0 0.00011 0.00004 5*0.0 0.00030 -0.00002 0.0 -0.00013 -0.00005 +5*0.0 -0.00017 0.00002 0.0 0.00010 0.00004 5*0.0 0.00027 -0.00002 0.0 -0.00012 -0.00004 +5*0.0 -0.00016 0.00001 0.0 0.00009 0.00004 5*0.0 0.00024 -0.00002 0.0 -0.00011 -0.00004 +5*0.0 -0.00015 0.00001 0.0 0.00008 0.00003 5*0.0 0.00022 -0.00002 0.0 -0.00010 -0.00003 +5*0.0 -0.00014 0.00001 0.0 0.00008 0.00003 5*0.0 0.00020 -0.00001 0.0 -0.00009 -0.00003 +5*0.0 -0.00013 0.00001 0.0 0.00007 0.00003 5*0.0 0.00018 -0.00001 0.0 -0.00008 -0.00002 +5*0.0 -0.00012 0.00001 0.0 0.00006 0.00002 5*0.0 0.00016 -0.00001 0.0 -0.00007 -0.00002 +5*0.0 -0.00011 0.00001 0.0 0.00006 0.00002 5*0.0 0.00014 -0.00001 0.0 -0.00006 -0.00002 +5*0.0 -0.00010 0.00001 0.0 0.00005 0.00002 5*0.0 0.00013 -0.00001 0.0 -0.00005 -0.00002 +5*0.0 -0.00009 0.00001 0.0 0.00005 0.00002 5*0.0 0.00011 -0.00001 0.0 -0.00005 -0.00002 +5*0.0 -0.00008 0.00001 0.0 0.00004 0.00002 5*0.0 0.00010 -0.00001 0.0 -0.00004 -0.00001 +5*0.0 -0.00007 0.00001 0.0 0.00004 0.00001 5*0.0 0.00009 -0.00001 0.0 -0.00004 -0.00001 +5*0.0 -0.00007 0.00001 0.0 0.00003 0.00001 5*0.0 0.00008 2*0.0 -0.00003 -0.00001 +5*0.0 -0.00006 2*0.0 0.00003 0.00001 5*0.0 0.00007 2*0.0 -0.00003 -0.00001 +5*0.0 -0.00006 2*0.0 0.00003 0.00001 5*0.0 0.00006 2*0.0 -0.00003 -0.00001 +5*0.0 -0.00005 2*0.0 0.00002 0.00001 5*0.0 0.00006 2*0.0 -0.00002 -0.00001 +5*0.0 -0.00005 2*0.0 0.00002 0.00001 5*0.0 0.00005 2*0.0 -0.00002 -0.00001 +5*0.0 -0.00004 2*0.0 0.00002 0.00001 5*0.0 0.00004 2*0.0 -0.00002 -0.00001 +5*0.0 -0.00004 2*0.0 0.00002 0.00001 5*0.0 0.00004 2*0.0 -0.00002 0.0 +5*0.0 -0.00003 2*0.0 0.00002 0.00001 5*0.0 0.00003 2*0.0 -0.00001 0.0 +5*0.0 -0.00003 2*0.0 0.00001 6*0.0 0.00003 2*0.0 -0.00001 0.0 +5*0.0 -0.00003 2*0.0 0.00001 6*0.0 0.00003 2*0.0 -0.00001 0.0 +5*0.0 -0.00002 2*0.0 0.00001 6*0.0 0.00002 2*0.0 -0.00001 0.0 +5*0.0 -0.00002 2*0.0 0.00001 6*0.0 0.00002 2*0.0 -0.00001 0.0 +5*0.0 -0.00002 2*0.0 0.00001 6*0.0 0.00002 2*0.0 -0.00001 0.0 diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES b/tests/DFTB/regtest-nonscc/TEST_FILES new file mode 100644 index 0000000000..e8d2a81e5b --- /dev/null +++ b/tests/DFTB/regtest-nonscc/TEST_FILES @@ -0,0 +1,17 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +ch2o-1.inp 1 +ch2o-2.inp 1 +ch2o-3.inp 1 +h2-1.inp 1 +h2-2.inp 1 +h2-3.inp 1 +h2-4.inp 1 +h2o-32_1.inp 1 +h2o-32_2.inp 1 +h2o-32_3.inp 1 +h2o-32_4.inp 1 +MoS.inp 1 +n2.inp 1 +s2.inp 1 diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES_RESET b/tests/DFTB/regtest-nonscc/TEST_FILES_RESET new file mode 100644 index 0000000000..72584837d3 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/TEST_FILES_RESET @@ -0,0 +1,17 @@ +# +# add files to be reset here +# +ch2o-1.inp +ch2o-2.inp +ch2o-3.inp +h2-1.inp +h2-2.inp +h2-3.inp +h2-4.inp +h2o-32_1.inp +h2o-32_2.inp +h2o-32_3.inp +h2o-32_4.inp +MoS.inp +n2.inp +s2.inp diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp new file mode 100644 index 0000000000..132059c2d8 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -0,0 +1,40 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION F + ORTHOGONAL_BASIS F + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1. + MAX_SCF 20 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O-1 + RUN_TYPE ENERGY + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp new file mode 100644 index 0000000000..9592884102 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -0,0 +1,40 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION F + ORTHOGONAL_BASIS F + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1. + MAX_SCF 20 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O-2 + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp new file mode 100644 index 0000000000..e98d784334 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -0,0 +1,40 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION T + ORTHOGONAL_BASIS F + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1. + MAX_SCF 20 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O-1 + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp new file mode 100644 index 0000000000..c7754275b1 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -0,0 +1,34 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + &PARAMETER + PARAM_FILE_PATH ../nonscc + SK_FILE H H hh + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2-1 + RUN_TYPE ENERGY + PRINT_LEVEL HIGH +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp new file mode 100644 index 0000000000..181be7589b --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -0,0 +1,34 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2-2 + RUN_TYPE ENERGY + PRINT_LEVEL HIGH +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp new file mode 100644 index 0000000000..c0fd488f21 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -0,0 +1,34 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2-3 + RUN_TYPE ENERGY_FORCE + PRINT_LEVEL HIGH +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp new file mode 100644 index 0000000000..76a3352e44 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -0,0 +1,43 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2-4 + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.5 + TEMPERATURE 330.0 + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp new file mode 100644 index 0000000000..b508e69354 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -0,0 +1,141 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + MAX_SCF 2 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.48 + TEMPERATURE 330.0 + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp new file mode 100644 index 0000000000..85425a1ce7 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -0,0 +1,147 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + MAX_SCF 2 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TIMESTEP 0.48 + TEMPERATURE 330.0 + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON [wavenumber_t] 2000 + MTS 2 + &END NOSE + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp new file mode 100644 index 0000000000..1b17a8828e --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -0,0 +1,154 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + MAX_SCF 2 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TIMESTEP 0.48 + TEMPERATURE 330.0 + PV_AVA T + PV_NUM F + PV_DIA F + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON [wavenumber_t] 2000 + MTS 2 + &END NOSE + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp new file mode 100644 index 0000000000..3f47b30b37 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -0,0 +1,154 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../nonscc + PARAM_FILE_NAME nonscc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + MAX_SCF 2 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TIMESTEP 0.48 + TEMPERATURE 330.0 + PV_AVA T + PV_NUM T + PV_DIA T + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON [wavenumber_t] 2000 + MTS 2 + &END NOSE + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp new file mode 100644 index 0000000000..1b87c57f96 --- /dev/null +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -0,0 +1,38 @@ + +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + ORTHOGONAL_BASIS F + &PARAMETER + PARAM_FILE_PATH ../nonscc + SK_FILE N N nn + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS RANDOM + &OT ON + PRECONDITIONER NONE + &END OT + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + N 0.000000 0.000000 0.000000 + N 1.100000 0.000000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT N2 + RUN_TYPE GEO_OPT + PRINT_LEVEL HIGH +&END GLOBAL diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp new file mode 100644 index 0000000000..e181ed5e3a --- /dev/null +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -0,0 +1,36 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT F + ORTHOGONAL_BASIS F + DO_EWALD F + &PARAMETER + PARAM_FILE_PATH ../nonscc + SK_FILE S S ss + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + S 0.000000 0.000000 0.000000 + S 1.200000 0.000000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT S2 + RUN_TYPE GEO_OPT + PRINT_LEVEL HIGH +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES new file mode 100644 index 0000000000..32326cf05a --- /dev/null +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -0,0 +1,15 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +ch2o-1.inp 1 +ch2o-2.inp 1 +ch2o-3.inp 1 +ch2o-4.inp 1 +ch2o-5.inp 1 +ch2o.inp 1 +co.inp 1 +h2o-1.inp 1 +h2o-2.inp 1 +h2o-3.inp 1 +h2o-4.inp 1 +h2o.inp 1 diff --git a/tests/DFTB/regtest-scc/TEST_FILES_RESET b/tests/DFTB/regtest-scc/TEST_FILES_RESET new file mode 100644 index 0000000000..4df1d36360 --- /dev/null +++ b/tests/DFTB/regtest-scc/TEST_FILES_RESET @@ -0,0 +1,15 @@ +# +# add files to be reset here +# +ch2o-1.inp +ch2o-2.inp +ch2o-3.inp +ch2o-4.inp +ch2o-5.inp +ch2o.inp +co.inp +h2o-1.inp +h2o-2.inp +h2o-3.inp +h2o-4.inp +h2o.inp diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp new file mode 100644 index 0000000000..40f310904d --- /dev/null +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -0,0 +1,39 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DISPERSION F + ORTHOGONAL_BASIS F + DO_EWALD F + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MAX_SCF 20 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp new file mode 100644 index 0000000000..1c5bc221c8 --- /dev/null +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -0,0 +1,47 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DISPERSION T + ORTHOGONAL_BASIS F + DO_EWALD T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MAX_SCF 20 + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + &END EWALD + POISSON_SOLVER ANALYTIC + PERIODIC NONE + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O + RUN_TYPE ENERGY + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp new file mode 100644 index 0000000000..e61e92c730 --- /dev/null +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -0,0 +1,47 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DISPERSION T + ORTHOGONAL_BASIS F + DO_EWALD T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MAX_SCF 20 + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + &END EWALD + POISSON_SOLVER ANALYTIC + PERIODIC NONE + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp new file mode 100644 index 0000000000..78a8f8eedb --- /dev/null +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -0,0 +1,43 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DISPERSION T + ORTHOGONAL_BASIS F + DO_EWALD F + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS ATOMIC + MAX_SCF 20 + &OT ON + PRECONDITIONER NONE + &END OT + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O + RUN_TYPE ENERGY + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp new file mode 100644 index 0000000000..dc4a38ec00 --- /dev/null +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -0,0 +1,43 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DISPERSION T + ORTHOGONAL_BASIS F + DO_EWALD F + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS ATOMIC + MAX_SCF 20 + &OT ON + PRECONDITIONER NONE + &END OT + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp new file mode 100644 index 0000000000..a9f0a20d8c --- /dev/null +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -0,0 +1,40 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DISPERSION T + ORTHOGONAL_BASIS F + DO_EWALD F + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MAX_SCF 20 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CH2O + RUN_TYPE ENERGY + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp new file mode 100644 index 0000000000..5e470f1dd5 --- /dev/null +++ b/tests/DFTB/regtest-scc/co.inp @@ -0,0 +1,39 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + ORTHOGONAL_BASIS F + DO_EWALD F + &PARAMETER + PARAM_FILE_PATH ../scc + SK_FILE C C cc.spl + SK_FILE C O co.spl + SK_FILE O C oc.spl + SK_FILE O O oo.spl + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 1.0 + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + PERIODIC NONE + &END CELL + &COORD + C 0.000000 0.000000 0.000000 + O 1.100000 0.000000 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT CO + RUN_TYPE ENERGY_FORCE + PRINT_LEVEL HIGH +&END GLOBAL diff --git a/tests/DFTB/regtest-scc/h2o-1.inp b/tests/DFTB/regtest-scc/h2o-1.inp new file mode 100644 index 0000000000..ac4a3f202d --- /dev/null +++ b/tests/DFTB/regtest-scc/h2o-1.inp @@ -0,0 +1,157 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DO_EWALD T + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 0.2 + MAX_SCF 20 + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + &END EWALD + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TIMESTEP 0.48 + TEMPERATURE 330.0 + PV_AVA T + PV_NUM F + PV_DIA F + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON [wavenumber_t] 2000 + MTS 2 + &END NOSE + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &END MD +&END MOTION diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp new file mode 100644 index 0000000000..0593f021e4 --- /dev/null +++ b/tests/DFTB/regtest-scc/h2o-2.inp @@ -0,0 +1,147 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DO_EWALD T + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 0.2 + MAX_SCF 20 + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.48 + TEMPERATURE 330.0 + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp new file mode 100644 index 0000000000..1a3d2486bb --- /dev/null +++ b/tests/DFTB/regtest-scc/h2o-3.inp @@ -0,0 +1,156 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DO_EWALD T + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS ATOMIC + MIXING 0.2 + MAX_SCF 20 + &OT ON + PRECONDITIONER NONE + &END OT + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 0.48 + TEMPERATURE 330.0 + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON [wavenumber_t] 2000 + MTS 2 + &END NOSE + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-scc/h2o-4.inp b/tests/DFTB/regtest-scc/h2o-4.inp new file mode 100644 index 0000000000..49f39d8d9a --- /dev/null +++ b/tests/DFTB/regtest-scc/h2o-4.inp @@ -0,0 +1,160 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DO_EWALD T + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 0.2 + MAX_SCF 20 + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TIMESTEP 0.48 + TEMPERATURE 330.0 + PV_AVA T + PV_NUM F + PV_DIA F + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON [wavenumber_t] 2000 + MTS 2 + &END NOSE + &BAROSTAT + PRESSURE 1.0 + TIMECON 300 + &END BAROSTAT + &END MD +&END MOTION + diff --git a/tests/DFTB/regtest-scc/h2o.inp b/tests/DFTB/regtest-scc/h2o.inp new file mode 100644 index 0000000000..845a850eb3 --- /dev/null +++ b/tests/DFTB/regtest-scc/h2o.inp @@ -0,0 +1,138 @@ +&FORCE_EVAL + &DFT + &QS + METHOD DFTB + &DFTB + SELF_CONSISTENT T + DO_EWALD T + DISPERSION T + &PARAMETER + PARAM_FILE_PATH ../scc + PARAM_FILE_NAME scc_parameter + UFF_FORCE_FIELD ../uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF + SCF_GUESS CORE + MIXING 0.2 + MAX_SCF 20 + &END SCF + &POISSON + &EWALD + EWALD_TYPE SPME + GMAX 25 + O_SPLINE 5 + &END EWALD + &END POISSON + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT H2O + RUN_TYPE ENERGY_FORCE + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/DFTB/scc/cc.spl b/tests/DFTB/scc/cc.spl new file mode 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a/tests/DFTB/scc/sh.spl b/tests/DFTB/scc/sh.spl new file mode 100644 index 0000000000..2cc79322fd --- /dev/null +++ b/tests/DFTB/scc/sh.spl @@ -0,0 +1,546 @@ +0.02, 500, +20*0.0, +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +7*0.0 -5.963674124524e-02 4.368984052378e-02 -4.141620667410e-01 7*0.0 4.372930405173e-02 -2.265824079366e-01 7.386219905603e-01 +7*0.0 -6.387439536828e-02 5.589413040758e-02 -4.224112019312e-01 7*0.0 4.792692104812e-02 -2.376995316288e-01 7.385632879489e-01 +7*0.0 -6.808540260480e-02 6.835433237790e-02 -4.308611738021e-01 7*0.0 5.227805283283e-02 -2.487490106628e-01 7.384695518525e-01 +7*0.0 -7.225734601144e-02 8.099517808759e-02 -4.394411341466e-01 7*0.0 5.677666304156e-02 -2.597228710681e-01 7.383359045896e-01 +7*0.0 -7.637883592285e-02 9.374850888604e-02 -4.480858734940e-01 7*0.0 6.141664629273e-02 -2.706131425718e-01 7.381574922781e-01 +7*0.0 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-0.01949946818995007 +5.84 5.88 0.001758 -0.002598444097553789 -0.003866081166442852 0.01755459013219221 +5.88 5.92 0.001649 -0.002823468558234695 -0.001759530350579785 -0.003843892338819398 +5.92 5.96 0.001533 -0.002982681669507411 -0.002220797431238113 -0.002179020776914353 +5.96 6 0.00141 -0.003170804763735649 -0.002482279924467836 0.01255997544648008 +6 6.04 0.00128 -0.003309099275549972 -0.0009750828708902251 -0.01681088100901217 +6.04 6.08 0.001145 -0.003467798134064449 -0.002992388591971687 0.05468354858957538 +6.08 6.12 0.001005 -0.003444708188192221 0.003569637238777364 -0.1550483133492932 +6.12 6.4 0.0008630000000000001 -0.003903369113166642 -0.01503616036313784 0.06669847975264148 0.1081821814310263 -0.4185471062966271 diff --git a/tests/DFTB/scc/uff_table b/tests/DFTB/scc/uff_table new file mode 100644 index 0000000000..e1955c6184 --- /dev/null +++ b/tests/DFTB/scc/uff_table @@ -0,0 +1,177 @@ +# UFF Force field parameters, as published in +# +# [UFF1] A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and +# W. M. Skiff, "UFF, a Full Periodic Table Force Field for Molecular +# Dynamics Simulations", J Am Chem Soc 114, 10024-10035 (1992). +# +# [UFF2] A.K. Rappe, W.A. Goddard III, "Charge Equilibration for Molecular +# Dynamics Simulations", J Phys Chem 95, 3358-3363 (1991). +# +# [UFF3] M. O'Keeffe and N.E. Brese, "Atom sizes and bond lengths in +# Molecules and Crystals", J Am Chem Soc 113, 3226-3229 (1991). +# +# [UFF4] S.L. Mayo, B.D. Olafson, W.A. Goddard III, "DREIDING: A Generic +# Force Field for Molecular Simulations", J Phys Chem 94, 8897-8909 (1990). +# +# [UFF5] C.J. Casewit, K.S. Colwell, A.K. Rappe, "Applications of a Universal +# Force Field to Main Group Compounds", J Am Chem Soc 114, 10046-10053 +# (1992). +# +# Comments for this table and for the deMon implementation: +# +# Author: Serguei Patchkovskii, 2003 +# +# Additional atom types, not present in UFF. +# +# If you feel like adding a new forcefield type, please keep in mind that the hybridization +# code is very important in the definition of torsional potentials, and should be assigned +# properly. The number of bonds (nc) is also used in the definition of torsional parameters, +# and should be assigned correctly. +# +# It is NOT NECESSARY to add a new forcefield type if you simply want to correct a +# wrong bond length - specifying a higher bond order in the connection matrix will +# shorten the bond, while lower bond order will make it longer. The rate of change +# in the bond length is about -13% per unit increase in bond order. +# +# N_3+4 is identical to N_3, except that it is 4-coordinated (rather than 3-coordinated). +# Unfortunately, there is no way of having a clean QM/MM implementation, while still allowing +# varying coordination numbers, as original UFF does. +# +# +# The UFF force field code uses "chemical" system +# of units. Distances are measured in Angstrom, angles in degrees, +# energies in kcal/mol, and charges in electron charges. +# +# valence nonbond +# -------- -------------- +# ri phi xi di psi zmm vsp3 vsp2 chi nc +# Ang Deg Ang K/M Deg e K/M K/M +# +"H_ ",0.354,180.0 ,2.886,0.044,12.0 ,0.712,0.0 , 0.0 , 4.5280, 0 +"H_b ",0.460,83.5 ,2.886,0.044,12.0 ,0.712,0.0 , 0.0 , 4.5280, 2 +"He4+4",0.849,90.0 ,2.362,0.056,15.24 ,0.098,0.0 , 0.0 , 5.181 , 0 +"Li ",1.336,180.0 ,2.451,0.025,12.0 ,1.026,0.0 , 2.0 , 3.006 , 0 +"Be3+2",1.074,109.47,2.745,0.085,12.0 ,1.565,0.0 , 2.0 , 3.742 , 0 +"B_3 ",0.838,109.47,4.083,0.180,12.052,1.755,0.0 , 2.0 , 4.076 , 3 +"B_2 ",0.828,120.0 ,4.083,0.180,12.052,1.755,0.0 , 2.0 , 4.076 , 3 +"C_3 ",0.757,109.47,3.851,0.105,12.73 ,1.912,2.119, 2.0 , 5.343 , 4 +"C_R ",0.729,120.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 3 +"C_2 ",0.732,120.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 3 +"C_1 ",0.706,180.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 0 +"N_3 ",0.700,106.7 ,3.660,0.069,13.407,2.544,0.450, 2.0 , 6.899 , 3 +"N_R ",0.699,120.0 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 3 +"N_2 ",0.685,111.2 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 2 +"N_1 ",0.656,180.0 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 0 +"O_3 ",0.658,104.51,3.500,0.060,14.085,2.300,0.018, 2.0 , 8.741 , 2 +"O_3_z",0.528,145.45,3.500,0.060,14.085,2.300,0.018, 2.0 , 8.741 , 2 +"O_R ",0.680,110.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 2 +"O_2 ",0.634,120.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 1 +"O_1 ",0.639,180.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 1 +"F_ ",0.668,180.0 ,3.364,0.050,14.762,1.735,0.0 , 2.0 ,10.874 , 0 +"Ne4+4",0.920,90.0 ,3.243,0.042,15.440,0.194,0.0 , 2.0 ,10.963 , 0 +"Na ",1.539,180.0 ,2.983,0.030,12.0 ,1.081,0.0 , 1.25, 2.843 , 0 +"Mg3+2",1.421,109.47,3.021,0.111,12.0 ,1.787,0.0 , 1.25, 3.241 , 0 +"Al3 ",1.244,109.47,4.499,0.505,11.278,1.792,0.0 , 1.25, 3.044 , 0 +"Si3 ",1.117,109.47,4.295,0.402,12.175,2.323,1.225, 1.25, 4.168 , 4 +"P_3+3",1.101,93.8 ,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 3 +"P_3+5",1.056,109.47,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 4 +"P_3+q",1.056,109.47,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 4 +"S_3+2",1.064,92.1 ,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 2 +"S_3+4",1.049,103.20,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 4 +"S_3+6",1.027,109.47,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 4 +"S_R ",1.077,92.2 ,4.035,0.274,13.969,2.703,0.0 , 1.25, 6.928 , 2 +"S_2 ",0.854,120.0 ,4.035,0.274,13.969,2.703,0.0 , 1.25, 6.928 , 2 +"Cl ",1.044,180.0 ,3.947,0.227,14.866,2.348,0.0 , 1.25, 8.564 , 0 +"Ar4+4",1.032,90.0 ,3.868,0.185,15.763,0.300,0.0 , 1.25, 7.984 , 0 +"K_ ",1.953,180.0 ,3.812,0.035,12.0 ,1.165,0.0 , 0.7 , 2.421 , 0 +"Ca6+2",1.761,90.0 ,3.399,0.238,12.0 ,2.141,0.0 , 0.7 , 2.714 , 0 +"Sc3+3",1.513,109.47,3.295,0.019,12.0 ,2.595,0.0 , 0.0 , 3.333 , 0 +"Ti3+4",1.412,109.47,3.175,0.017,12.0 ,2.659,0.0 , 0.0 , 3.682 , 0 +"Ti6+4",1.412,90.0 ,3.175,0.017,12.0 ,2.659,0.0 , 0.0 , 3.682 , 0 +"V_3+5",1.402,109.47,3.144,0.016,12.0 ,2.679,0.0 , 0.0 , 3.866 , 0 +"Cr6+3",1.345,90.0 ,3.023,0.015,12.0 ,2.463,0.0 , 0.0 , 3.928 , 0 +"Mn6+2",1.382,90.0 ,2.961,0.013,12.0 ,2.430,0.0 , 0.0 , 3.702 , 0 +"Fe3+2",1.270,109.47,2.912,0.013,12.0 ,2.430,0.0 , 0.0 , 4.298 , 0 +"Fe6+2",1.335,90.0 ,2.912,0.013,12.0 ,2.430,0.0 , 0.0 , 4.298 , 0 +"Co6+3",1.241,90.0 ,2.872,0.014,12.0 ,2.430,0.0 , 0.0 , 4.411 , 0 +"Ni4+2",1.164,90.0 ,2.834,0.015,12.0 ,2.430,0.0 , 0.0 , 4.479 , 0 +"Cu3+1",1.302,109.47,3.495,0.005,12.0 ,1.756,0.0 , 0.0 , 4.456 , 0 +"Zn3+2",1.193,109.47,2.763,0.124,12.0 ,1.308,0.0 , 0.0 , 3.907 , 0 +"Ga3+3",1.260,109.47,4.383,0.415,11.0 ,1.821,0.0 , 0.7 , 4.253 , 0 +"Ge3 ",1.197,109.47,4.280,0.379,12.0 ,2.789,0.701, 0.7 , 4.050 , 4 +"As3+3",1.211,92.1 ,4.230,0.309,13.0 ,2.864,1.5 , 0.7 , 5.192 , 3 +"Se3+2",1.190,90.6 ,4.205,0.291,14.0 ,2.764,0.335, 0.7 , 6.408 , 2 +"Br ",1.192,180.0 ,4.189,0.251,15.0 ,2.519,0.0 , 0.7 , 7.790 , 0 +"Kr4+4",1.147,90.0 , 4.141,0.220,16.0 ,0.452,0.0 , 0.7 , 7.466 , 0 +"Rb ",2.260,180.0 ,4.114,0.040,12.0 ,1.592,0.0 , 0.2 , 2.331 , 0 +"Sr6+2",2.052,90.0 ,3.641,0.235,12.0 ,2.449,0.0 , 0.2 , 2.636 , 0 +"Y_3+3",1.698,109.47,3.345,0.072,12.0 ,3.257,0.0 , 0.0 , 3.080 , 0 +"Zr3+4",1.564,109.47,3.124,0.069,12.0 ,3.667,0.0 , 0.0 , 3.278 , 0 +"Nb3+5",1.473,109.47,3.165,0.059,12.0 ,3.618,0.0 , 0.0 , 3.804 , 0 +"Mo6+6",1.467,90.0 ,3.052,0.056,12.0 ,3.400,0.0 , 0.0 , 5.080 , 0 +"Mo3+6",1.484,109.47,3.052,0.056,12.0 ,3.400,0.0 , 0.0 , 5.080 , 0 +"Tc6+5",1.322,90.0 ,2.998,0.048,12.0 ,3.400,0.0 , 0.0 , 4.456 , 0 +"Ru6+2",1.478,90.0 ,2.963,0.056,12.0 ,3.400,0.0 , 0.0 , 5.181 , 0 +"Rh6+3",1.332,90.0 ,2.929,0.053,12.0 ,3.508,0.0 , 0.0 , 5.387 , 0 +"Pd4+2",1.338,90.0 ,2.899,0.048,12.0 ,3.210,0.0 , 0.0 , 5.181 , 0 +"Ag1+1",1.386,180.0 ,3.148,0.036,12.0 ,1.956,0.0 , 0.0 , 4.526 , 0 +"Cd3+2",1.403,109.0 ,2.848,0.228,12.0 ,1.650,0.0 , 0.0 , 3.992 , 0 +"In3+3",1.459,109.47,4.463,0.599,11.0 ,2.070,0.0 , 0.2 , 4.187 , 0 +"Sn3 ",1.398,109.47,4.392,0.567,12.0 ,2.961,0.199, 0.2 , 4.596 , 4 +"Sb3+3",1.407,91.6 ,4.420,0.449,13.0 ,2.704,1.1 , 0.2 , 4.810 , 3 +"Te3+2",1.386,90.25 ,4.470,0.398,14.0 ,2.882,0.3 , 0.2 , 4.932 , 2 +"I_ ",1.382,180.0 ,4.500,0.339,15.0 ,2.650,0.0 , 0.2 , 6.822 , 0 +"Xe4+4",1.267,90.0 ,4.404,0.332,12.0 ,0.556,0.0 , 0.2 , 6.260 , 0 +"Cs ",2.570,180.0 ,4.517,0.045,12.0 ,1.573,0.0 , 0.1 , 2.183 , 0 +"Ba6+2",2.277,90.0 ,3.703,0.364,12.0 ,2.727,0.0 , 0.1 , 2.545 , 0 +"La3+3",1.943,109.47,3.522,0.017,12.0 ,3.300,0.0 , 0.0 , 2.876 , 0 +"Ce6+3",1.841,90.0 ,3.556,0.013,12.0 ,3.300,0.0 , 0.0 , 2.909 , 0 +"Pr6+3",1.823,90.0 ,3.606,0.010,12.0 ,3.300,0.0 , 0.0 , 2.926 , 0 +"Nd6+3",1.816,90.0 ,3.575,0.010,12.0 ,3.300,0.0 , 0.0 , 2.942 , 0 +"Pm6+3",1.801,90.0 ,3.547,0.009,12.0 ,3.300,0.0 , 0.0 , 2.976 , 0 +"Sm6+3",1.780,90.0 ,3.520,0.008,12.0 ,3.300,0.0 , 0.0 , 2.993 , 0 +"Eu6+3",1.771,90.0 ,3.493,0.008,12.0 ,3.300,0.0 , 0.0 , 3.028 , 0 +"Gd6+3",1.735,90.0 ,3.368,0.009,12.0 ,3.300,0.0 , 0.0 , 3.045 , 0 +"Tb6+3",1.732,90.0 ,3.451,0.007,12.0 ,3.300,0.0 , 0.0 , 3.063 , 0 +"Dy6+3",1.710,90.0 ,3.428,0.007,12.0 ,3.300,0.0 , 0.0 , 3.080 , 0 +"Ho6+3",1.696,90.0 ,3.409,0.007,12.0 ,3.416,0.0 , 0.0 , 3.098 , 0 +"Er6+3",1.673,90.0 ,3.391,0.007,12.0 ,3.300,0.0 , 0.0 , 3.115 , 0 +"Tm6+3",1.660,90.0 ,3.374,0.006,12.0 ,3.300,0.0 , 0.0 , 3.133 , 0 +"Yb6+3",1.637,90.0 ,3.355,0.228,12.0 ,2.618,0.0 , 0.0 , 3.151 , 0 +"Lu6+3",1.671,90.0 ,3.640,0.041,12.0 ,3.271,0.0 , 0.0 , 3.169 , 0 +"Hf3+4",1.611,109.47,3.141,0.072,12.0 ,3.921,0.0 , 0.0 , 3.223 , 0 +"Ta3+5",1.511,109.47,3.170,0.081,12.0 ,4.075,0.0 , 0.0 , 3.602 , 0 +"W_6+6",1.392,90.0 ,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0 +"W_3+4",1.526,109.47,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0 +"W_3+6",1.380,109.47,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0 +"Re6+5",1.372,90.0 ,2.954,0.066,12.0 ,3.700,0.0 , 0.0 , 4.456 , 0 +"Re3+7",1.314,109.47,2.954,0.066,12.0 ,3.700,0.0 , 0.0 , 4.456 , 0 +"Os6+6",1.372,90.0 ,3.120,0.037,12.0 ,3.700,0.0 , 0.0 , 5.181 , 0 +"Ir6+3",1.371,90.0 ,2.840,0.073,12.0 ,3.731,0.0 , 0.0 , 5.181 , 0 +"Pt4+2",1.364,90.0 ,2.754,0.080,12.0 ,3.382,0.0 , 0.0 , 5.387 , 0 +"Au4+3",1.262,90.0 ,3.293,0.039,12.0 ,2.625,0.0 , 0.0 , 6.090 , 0 +"Hg1+2",1.340,180.0 ,2.705,0.385,12.0 ,1.750,0.0 , 0.0 , 4.690 , 0 +"Tl3+3",1.518,120.0 ,4.347,0.680,11.0 ,2.068,0.0 , 0.1 , 3.845 , 0 +"Pb3 ",1.459,109.0 ,4.297,0.663,12.0 ,2.846,0.1 , 0.1 , 5.518 , 4 +"Bi3+3",1.512,90.0 ,4.370,0.518,13.0 ,2.470,1.0 , 0.1 , 4.738 , 3 +"Po3+2",1.500,90.0 ,4.709,0.325,14.0 ,2.330,0.3 , 0.1 , 4.690 , 2 +"At ",1.545,180.0 ,4.750,0.284,15.0 ,2.240,0.0 , 0.1 , 5.181 , 0 +"Rn4+4",1.420,90.0 ,4.765,0.284,16.0 ,0.583,0.0 , 0.1 , 5.181 , 0 +"Fr ",2.880,180.0 ,4.900,0.050,12.0 ,1.847,0.0 , 0.0 , 2.277 , 0 +"Ra6+2",2.512,90.0 ,3.677,0.404,12.0 ,2.920,0.0 , 0.0 , 2.560 , 0 +"Ac6+3",1.983,90.0 ,3.478,0.033,12.0 ,3.900,0.0 , 0.0 , 2.876 , 0 +"Th6+4",1.721,90.0 ,3.396,0.026,12.0 ,4.202,0.0 , 0.0 , 3.223 , 0 +"Pa6+4",1.711,90.0 ,3.424,0.022,12.0 ,3.900,0.0 , 0.0 , 3.602 , 0 +"U_6+4",1.684,90.0 ,3.395,0.022,12.0 ,3.900,0.0 , 0.0 , 3.371 , 0 +"Np6+4",1.666,90.0 ,3.424,0.019,12.0 ,3.900,0.0 , 0.0 , 3.333 , 0 +"Pu6+4",1.657,90.0 ,3.424,0.016,12.0 ,3.900,0.0 , 0.0 , 3.187 , 0 +"Am6+4",1.660,90.0 ,3.381,0.014,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Cm6+3",1.801,90.0 ,3.326,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Bk6+3",1.761,90.0 ,3.339,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Cf6+3",1.750,90.0 ,3.313,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Es6+3",1.724,90.0 ,3.299,0.012,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Fm6+3",1.712,90.0 ,3.286,0.012,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Md6+3",1.689,90.0 ,3.274,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"No6+3",1.679,90.0 ,3.248,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Lw6+3",1.698,90.0 ,3.236,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"N_3+4",0.700,106.7 ,3.660,0.069,13.407,2.544,0.450, 2.0 , 6.899 , 4 diff --git a/tests/DFTB/scc/znc.spl b/tests/DFTB/scc/znc.spl new file mode 100644 index 0000000000..1df789f888 --- /dev/null +++ b/tests/DFTB/scc/znc.spl @@ -0,0 +1,701 @@ +0.02, 600 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +20*0.0 +5*0.0 1.933418607772e-02 1.881487378685e-01 0.0 -1.820784734881e-01 -4.180487545861e-01 5*0.0 5.484241499634e-01 5.396904316594e-01 0.0 6.837249493979e-02 6.727626168285e-01 +5*0.0 -1.017336358384e-02 1.794163685426e-01 0.0 -2.034878556186e-01 -4.366841088824e-01 5*0.0 5.493247733134e-01 5.401280716456e-01 0.0 7.106584700471e-02 6.724149826999e-01 +5*0.0 -3.971474786435e-02 1.701350912836e-01 0.0 -2.245782741202e-01 -4.509739417863e-01 5*0.0 5.501392582322e-01 5.405649756616e-01 0.0 7.360611876797e-02 6.719010383532e-01 +5*0.0 -6.902217265228e-02 1.603809412088e-01 0.0 -2.451333116012e-01 -4.612659119201e-01 5*0.0 5.508493341706e-01 5.409970962441e-01 0.0 7.598086972305e-02 6.712222923795e-01 +5*0.0 -9.786006155531e-02 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0.06877385215678912 -0.05070950696646546 +1.96 2 -0.041448 0.05441368366397879 0.06268871132081326 -0.04452007300713436 +2 2.04 -0.039174 0.05921508421920961 0.05734630255995713 -0.05246020100495703 +2.04 2.08 -0.036717 0.06355097945918239 0.05105107843936228 -0.05813912297312827 +2.08 2.12 -0.034097 0.06735599794406036 0.04407438368258688 -0.07435830710235102 +2.12 2.16 -0.031337 0.07052502876457603 0.03515138683030476 -0.06630264861772377 +2.16 2.2 -0.028464 0.07301888699763534 0.0271950689961779 -0.09793109842659241 +2.2 2.24 -0.025506 0.07472442324488192 0.0154433371849868 -0.08884795767591482 +2.24 2.28 -0.022498 0.07553342002283647 0.004781582263877008 -0.1091770708692355 +2.28 2.32 -0.019476 0.07539189666377431 -0.008319666240431114 -0.1306937588482122 +2.32 2.36 -0.016482 0.0740989933220684 -0.02400291730221659 -0.1180478937373725 +2.36 2.4 -0.013564 0.07161213004795169 -0.0381686645507013 -0.1627396662023075 +2.4 2.44 -0.010771 0.0677774864861245 -0.05769742449497822 -0.1372434414534002 +2.44 2.48 -0.008161 0.06250292400754992 -0.07416663746938626 -0.210161567984084 +2.48 2.52 -0.005793 0.05556081748367541 -0.09938602562747637 -0.06898528661024127 +2.52 2.56 -0.003734 0.04727880605774813 -0.1076642600207053 -0.5920222855749734 +2.56 2.6 -0.002053 0.03582395828533182 -0.1787069342897022 1.265199428910153 +2.6 2.64 -0.000825 0.02760036080092438 -0.02688300282048373 -5.703150430065643 +2.64 2.665195 -0.000129 -0.00192540148902945 -0.7112610544283614 39.32917174991687 +2.665195 2.64 0 0.03713121575837234 2.261434392289114 -81.69148434874853 -7885.661763249846 -135044.0986518005 diff --git a/tests/DFTB/uff_table b/tests/DFTB/uff_table new file mode 100644 index 0000000000..e1955c6184 --- /dev/null +++ b/tests/DFTB/uff_table @@ -0,0 +1,177 @@ +# UFF Force field parameters, as published in +# +# [UFF1] A.K. Rappe, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and +# W. M. Skiff, "UFF, a Full Periodic Table Force Field for Molecular +# Dynamics Simulations", J Am Chem Soc 114, 10024-10035 (1992). +# +# [UFF2] A.K. Rappe, W.A. Goddard III, "Charge Equilibration for Molecular +# Dynamics Simulations", J Phys Chem 95, 3358-3363 (1991). +# +# [UFF3] M. O'Keeffe and N.E. Brese, "Atom sizes and bond lengths in +# Molecules and Crystals", J Am Chem Soc 113, 3226-3229 (1991). +# +# [UFF4] S.L. Mayo, B.D. Olafson, W.A. Goddard III, "DREIDING: A Generic +# Force Field for Molecular Simulations", J Phys Chem 94, 8897-8909 (1990). +# +# [UFF5] C.J. Casewit, K.S. Colwell, A.K. Rappe, "Applications of a Universal +# Force Field to Main Group Compounds", J Am Chem Soc 114, 10046-10053 +# (1992). +# +# Comments for this table and for the deMon implementation: +# +# Author: Serguei Patchkovskii, 2003 +# +# Additional atom types, not present in UFF. +# +# If you feel like adding a new forcefield type, please keep in mind that the hybridization +# code is very important in the definition of torsional potentials, and should be assigned +# properly. The number of bonds (nc) is also used in the definition of torsional parameters, +# and should be assigned correctly. +# +# It is NOT NECESSARY to add a new forcefield type if you simply want to correct a +# wrong bond length - specifying a higher bond order in the connection matrix will +# shorten the bond, while lower bond order will make it longer. The rate of change +# in the bond length is about -13% per unit increase in bond order. +# +# N_3+4 is identical to N_3, except that it is 4-coordinated (rather than 3-coordinated). +# Unfortunately, there is no way of having a clean QM/MM implementation, while still allowing +# varying coordination numbers, as original UFF does. +# +# +# The UFF force field code uses "chemical" system +# of units. Distances are measured in Angstrom, angles in degrees, +# energies in kcal/mol, and charges in electron charges. +# +# valence nonbond +# -------- -------------- +# ri phi xi di psi zmm vsp3 vsp2 chi nc +# Ang Deg Ang K/M Deg e K/M K/M +# +"H_ ",0.354,180.0 ,2.886,0.044,12.0 ,0.712,0.0 , 0.0 , 4.5280, 0 +"H_b ",0.460,83.5 ,2.886,0.044,12.0 ,0.712,0.0 , 0.0 , 4.5280, 2 +"He4+4",0.849,90.0 ,2.362,0.056,15.24 ,0.098,0.0 , 0.0 , 5.181 , 0 +"Li ",1.336,180.0 ,2.451,0.025,12.0 ,1.026,0.0 , 2.0 , 3.006 , 0 +"Be3+2",1.074,109.47,2.745,0.085,12.0 ,1.565,0.0 , 2.0 , 3.742 , 0 +"B_3 ",0.838,109.47,4.083,0.180,12.052,1.755,0.0 , 2.0 , 4.076 , 3 +"B_2 ",0.828,120.0 ,4.083,0.180,12.052,1.755,0.0 , 2.0 , 4.076 , 3 +"C_3 ",0.757,109.47,3.851,0.105,12.73 ,1.912,2.119, 2.0 , 5.343 , 4 +"C_R ",0.729,120.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 3 +"C_2 ",0.732,120.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 3 +"C_1 ",0.706,180.0 ,3.851,0.105,12.73 ,1.912,0.0 , 2.0 , 5.343 , 0 +"N_3 ",0.700,106.7 ,3.660,0.069,13.407,2.544,0.450, 2.0 , 6.899 , 3 +"N_R ",0.699,120.0 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 3 +"N_2 ",0.685,111.2 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 2 +"N_1 ",0.656,180.0 ,3.660,0.069,13.407,2.544,0.0 , 2.0 , 6.899 , 0 +"O_3 ",0.658,104.51,3.500,0.060,14.085,2.300,0.018, 2.0 , 8.741 , 2 +"O_3_z",0.528,145.45,3.500,0.060,14.085,2.300,0.018, 2.0 , 8.741 , 2 +"O_R ",0.680,110.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 2 +"O_2 ",0.634,120.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 1 +"O_1 ",0.639,180.0 ,3.500,0.060,14.085,2.300,0.0 , 2.0 , 8.741 , 1 +"F_ ",0.668,180.0 ,3.364,0.050,14.762,1.735,0.0 , 2.0 ,10.874 , 0 +"Ne4+4",0.920,90.0 ,3.243,0.042,15.440,0.194,0.0 , 2.0 ,10.963 , 0 +"Na ",1.539,180.0 ,2.983,0.030,12.0 ,1.081,0.0 , 1.25, 2.843 , 0 +"Mg3+2",1.421,109.47,3.021,0.111,12.0 ,1.787,0.0 , 1.25, 3.241 , 0 +"Al3 ",1.244,109.47,4.499,0.505,11.278,1.792,0.0 , 1.25, 3.044 , 0 +"Si3 ",1.117,109.47,4.295,0.402,12.175,2.323,1.225, 1.25, 4.168 , 4 +"P_3+3",1.101,93.8 ,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 3 +"P_3+5",1.056,109.47,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 4 +"P_3+q",1.056,109.47,4.147,0.305,13.072,2.863,2.400, 1.25, 5.463 , 4 +"S_3+2",1.064,92.1 ,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 2 +"S_3+4",1.049,103.20,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 4 +"S_3+6",1.027,109.47,4.035,0.274,13.969,2.703,0.484, 1.25, 6.928 , 4 +"S_R ",1.077,92.2 ,4.035,0.274,13.969,2.703,0.0 , 1.25, 6.928 , 2 +"S_2 ",0.854,120.0 ,4.035,0.274,13.969,2.703,0.0 , 1.25, 6.928 , 2 +"Cl ",1.044,180.0 ,3.947,0.227,14.866,2.348,0.0 , 1.25, 8.564 , 0 +"Ar4+4",1.032,90.0 ,3.868,0.185,15.763,0.300,0.0 , 1.25, 7.984 , 0 +"K_ ",1.953,180.0 ,3.812,0.035,12.0 ,1.165,0.0 , 0.7 , 2.421 , 0 +"Ca6+2",1.761,90.0 ,3.399,0.238,12.0 ,2.141,0.0 , 0.7 , 2.714 , 0 +"Sc3+3",1.513,109.47,3.295,0.019,12.0 ,2.595,0.0 , 0.0 , 3.333 , 0 +"Ti3+4",1.412,109.47,3.175,0.017,12.0 ,2.659,0.0 , 0.0 , 3.682 , 0 +"Ti6+4",1.412,90.0 ,3.175,0.017,12.0 ,2.659,0.0 , 0.0 , 3.682 , 0 +"V_3+5",1.402,109.47,3.144,0.016,12.0 ,2.679,0.0 , 0.0 , 3.866 , 0 +"Cr6+3",1.345,90.0 ,3.023,0.015,12.0 ,2.463,0.0 , 0.0 , 3.928 , 0 +"Mn6+2",1.382,90.0 ,2.961,0.013,12.0 ,2.430,0.0 , 0.0 , 3.702 , 0 +"Fe3+2",1.270,109.47,2.912,0.013,12.0 ,2.430,0.0 , 0.0 , 4.298 , 0 +"Fe6+2",1.335,90.0 ,2.912,0.013,12.0 ,2.430,0.0 , 0.0 , 4.298 , 0 +"Co6+3",1.241,90.0 ,2.872,0.014,12.0 ,2.430,0.0 , 0.0 , 4.411 , 0 +"Ni4+2",1.164,90.0 ,2.834,0.015,12.0 ,2.430,0.0 , 0.0 , 4.479 , 0 +"Cu3+1",1.302,109.47,3.495,0.005,12.0 ,1.756,0.0 , 0.0 , 4.456 , 0 +"Zn3+2",1.193,109.47,2.763,0.124,12.0 ,1.308,0.0 , 0.0 , 3.907 , 0 +"Ga3+3",1.260,109.47,4.383,0.415,11.0 ,1.821,0.0 , 0.7 , 4.253 , 0 +"Ge3 ",1.197,109.47,4.280,0.379,12.0 ,2.789,0.701, 0.7 , 4.050 , 4 +"As3+3",1.211,92.1 ,4.230,0.309,13.0 ,2.864,1.5 , 0.7 , 5.192 , 3 +"Se3+2",1.190,90.6 ,4.205,0.291,14.0 ,2.764,0.335, 0.7 , 6.408 , 2 +"Br ",1.192,180.0 ,4.189,0.251,15.0 ,2.519,0.0 , 0.7 , 7.790 , 0 +"Kr4+4",1.147,90.0 , 4.141,0.220,16.0 ,0.452,0.0 , 0.7 , 7.466 , 0 +"Rb ",2.260,180.0 ,4.114,0.040,12.0 ,1.592,0.0 , 0.2 , 2.331 , 0 +"Sr6+2",2.052,90.0 ,3.641,0.235,12.0 ,2.449,0.0 , 0.2 , 2.636 , 0 +"Y_3+3",1.698,109.47,3.345,0.072,12.0 ,3.257,0.0 , 0.0 , 3.080 , 0 +"Zr3+4",1.564,109.47,3.124,0.069,12.0 ,3.667,0.0 , 0.0 , 3.278 , 0 +"Nb3+5",1.473,109.47,3.165,0.059,12.0 ,3.618,0.0 , 0.0 , 3.804 , 0 +"Mo6+6",1.467,90.0 ,3.052,0.056,12.0 ,3.400,0.0 , 0.0 , 5.080 , 0 +"Mo3+6",1.484,109.47,3.052,0.056,12.0 ,3.400,0.0 , 0.0 , 5.080 , 0 +"Tc6+5",1.322,90.0 ,2.998,0.048,12.0 ,3.400,0.0 , 0.0 , 4.456 , 0 +"Ru6+2",1.478,90.0 ,2.963,0.056,12.0 ,3.400,0.0 , 0.0 , 5.181 , 0 +"Rh6+3",1.332,90.0 ,2.929,0.053,12.0 ,3.508,0.0 , 0.0 , 5.387 , 0 +"Pd4+2",1.338,90.0 ,2.899,0.048,12.0 ,3.210,0.0 , 0.0 , 5.181 , 0 +"Ag1+1",1.386,180.0 ,3.148,0.036,12.0 ,1.956,0.0 , 0.0 , 4.526 , 0 +"Cd3+2",1.403,109.0 ,2.848,0.228,12.0 ,1.650,0.0 , 0.0 , 3.992 , 0 +"In3+3",1.459,109.47,4.463,0.599,11.0 ,2.070,0.0 , 0.2 , 4.187 , 0 +"Sn3 ",1.398,109.47,4.392,0.567,12.0 ,2.961,0.199, 0.2 , 4.596 , 4 +"Sb3+3",1.407,91.6 ,4.420,0.449,13.0 ,2.704,1.1 , 0.2 , 4.810 , 3 +"Te3+2",1.386,90.25 ,4.470,0.398,14.0 ,2.882,0.3 , 0.2 , 4.932 , 2 +"I_ ",1.382,180.0 ,4.500,0.339,15.0 ,2.650,0.0 , 0.2 , 6.822 , 0 +"Xe4+4",1.267,90.0 ,4.404,0.332,12.0 ,0.556,0.0 , 0.2 , 6.260 , 0 +"Cs ",2.570,180.0 ,4.517,0.045,12.0 ,1.573,0.0 , 0.1 , 2.183 , 0 +"Ba6+2",2.277,90.0 ,3.703,0.364,12.0 ,2.727,0.0 , 0.1 , 2.545 , 0 +"La3+3",1.943,109.47,3.522,0.017,12.0 ,3.300,0.0 , 0.0 , 2.876 , 0 +"Ce6+3",1.841,90.0 ,3.556,0.013,12.0 ,3.300,0.0 , 0.0 , 2.909 , 0 +"Pr6+3",1.823,90.0 ,3.606,0.010,12.0 ,3.300,0.0 , 0.0 , 2.926 , 0 +"Nd6+3",1.816,90.0 ,3.575,0.010,12.0 ,3.300,0.0 , 0.0 , 2.942 , 0 +"Pm6+3",1.801,90.0 ,3.547,0.009,12.0 ,3.300,0.0 , 0.0 , 2.976 , 0 +"Sm6+3",1.780,90.0 ,3.520,0.008,12.0 ,3.300,0.0 , 0.0 , 2.993 , 0 +"Eu6+3",1.771,90.0 ,3.493,0.008,12.0 ,3.300,0.0 , 0.0 , 3.028 , 0 +"Gd6+3",1.735,90.0 ,3.368,0.009,12.0 ,3.300,0.0 , 0.0 , 3.045 , 0 +"Tb6+3",1.732,90.0 ,3.451,0.007,12.0 ,3.300,0.0 , 0.0 , 3.063 , 0 +"Dy6+3",1.710,90.0 ,3.428,0.007,12.0 ,3.300,0.0 , 0.0 , 3.080 , 0 +"Ho6+3",1.696,90.0 ,3.409,0.007,12.0 ,3.416,0.0 , 0.0 , 3.098 , 0 +"Er6+3",1.673,90.0 ,3.391,0.007,12.0 ,3.300,0.0 , 0.0 , 3.115 , 0 +"Tm6+3",1.660,90.0 ,3.374,0.006,12.0 ,3.300,0.0 , 0.0 , 3.133 , 0 +"Yb6+3",1.637,90.0 ,3.355,0.228,12.0 ,2.618,0.0 , 0.0 , 3.151 , 0 +"Lu6+3",1.671,90.0 ,3.640,0.041,12.0 ,3.271,0.0 , 0.0 , 3.169 , 0 +"Hf3+4",1.611,109.47,3.141,0.072,12.0 ,3.921,0.0 , 0.0 , 3.223 , 0 +"Ta3+5",1.511,109.47,3.170,0.081,12.0 ,4.075,0.0 , 0.0 , 3.602 , 0 +"W_6+6",1.392,90.0 ,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0 +"W_3+4",1.526,109.47,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0 +"W_3+6",1.380,109.47,3.069,0.067,12.0 ,3.700,0.0 , 0.0 , 5.597 , 0 +"Re6+5",1.372,90.0 ,2.954,0.066,12.0 ,3.700,0.0 , 0.0 , 4.456 , 0 +"Re3+7",1.314,109.47,2.954,0.066,12.0 ,3.700,0.0 , 0.0 , 4.456 , 0 +"Os6+6",1.372,90.0 ,3.120,0.037,12.0 ,3.700,0.0 , 0.0 , 5.181 , 0 +"Ir6+3",1.371,90.0 ,2.840,0.073,12.0 ,3.731,0.0 , 0.0 , 5.181 , 0 +"Pt4+2",1.364,90.0 ,2.754,0.080,12.0 ,3.382,0.0 , 0.0 , 5.387 , 0 +"Au4+3",1.262,90.0 ,3.293,0.039,12.0 ,2.625,0.0 , 0.0 , 6.090 , 0 +"Hg1+2",1.340,180.0 ,2.705,0.385,12.0 ,1.750,0.0 , 0.0 , 4.690 , 0 +"Tl3+3",1.518,120.0 ,4.347,0.680,11.0 ,2.068,0.0 , 0.1 , 3.845 , 0 +"Pb3 ",1.459,109.0 ,4.297,0.663,12.0 ,2.846,0.1 , 0.1 , 5.518 , 4 +"Bi3+3",1.512,90.0 ,4.370,0.518,13.0 ,2.470,1.0 , 0.1 , 4.738 , 3 +"Po3+2",1.500,90.0 ,4.709,0.325,14.0 ,2.330,0.3 , 0.1 , 4.690 , 2 +"At ",1.545,180.0 ,4.750,0.284,15.0 ,2.240,0.0 , 0.1 , 5.181 , 0 +"Rn4+4",1.420,90.0 ,4.765,0.284,16.0 ,0.583,0.0 , 0.1 , 5.181 , 0 +"Fr ",2.880,180.0 ,4.900,0.050,12.0 ,1.847,0.0 , 0.0 , 2.277 , 0 +"Ra6+2",2.512,90.0 ,3.677,0.404,12.0 ,2.920,0.0 , 0.0 , 2.560 , 0 +"Ac6+3",1.983,90.0 ,3.478,0.033,12.0 ,3.900,0.0 , 0.0 , 2.876 , 0 +"Th6+4",1.721,90.0 ,3.396,0.026,12.0 ,4.202,0.0 , 0.0 , 3.223 , 0 +"Pa6+4",1.711,90.0 ,3.424,0.022,12.0 ,3.900,0.0 , 0.0 , 3.602 , 0 +"U_6+4",1.684,90.0 ,3.395,0.022,12.0 ,3.900,0.0 , 0.0 , 3.371 , 0 +"Np6+4",1.666,90.0 ,3.424,0.019,12.0 ,3.900,0.0 , 0.0 , 3.333 , 0 +"Pu6+4",1.657,90.0 ,3.424,0.016,12.0 ,3.900,0.0 , 0.0 , 3.187 , 0 +"Am6+4",1.660,90.0 ,3.381,0.014,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Cm6+3",1.801,90.0 ,3.326,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Bk6+3",1.761,90.0 ,3.339,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Cf6+3",1.750,90.0 ,3.313,0.013,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Es6+3",1.724,90.0 ,3.299,0.012,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Fm6+3",1.712,90.0 ,3.286,0.012,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Md6+3",1.689,90.0 ,3.274,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"No6+3",1.679,90.0 ,3.248,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"Lw6+3",1.698,90.0 ,3.236,0.011,12.0 ,3.900,0.0 , 0.0 , 3.223 , 0 +"N_3+4",0.700,106.7 ,3.660,0.069,13.407,2.544,0.450, 2.0 , 6.899 , 4 diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 3b8e4175cc..0ec80a607e 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -31,3 +31,5 @@ NEB/regtest-2 NEB/regtest-3 QS/regtest-hfx QS/regtest-hybrid +DFTB/regtest-nonscc +DFTB/regtest-scc