Hi all, With the cp2k-2_1-branch, the following is got, ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Total electronic density (r-space): -383.9999996829 0.0000003171 Total core charge density (r-space): 382.9999999999 -1.0000000001 Total charge density (r-space): -0.9999996830 Total charge density (g-space): -0.9999996830 1 OT DIIS 0.15E+00 2.6 0.01509992 -789.6052075595 -7.90E+02 Total electronic density (r-space): -383.9999996865 0.0000003135 Total core charge density (r-space): 382.9999999999 -1.0000000001 Total charge density (r-space): -0.9999996866 Total charge density (g-space): -0.9999996866 2 OT DIIS 0.15E+00 2.8 0.08869822 -799.2170849085 -9.61E+00 Total electronic density (r-space): -383.9999996867 0.0000003133 Total core charge density (r-space): 382.9999999999 -1.0000000001 Total charge density (r-space): -0.9999996868 Total charge density (g-space): -0.9999996868 * *** ERROR in ot diis *** * *** singular diis matrix *** ------------------------------------------------------------------------------------------ With an old cp2k version (compiled 1 year ago), the calculation is normal, Total electronic density (r-space): -383.9999996729 0.0000003271 Total core charge density (r-space): 382.9999999999 -1.0000000001 Total charge density (r-space): -0.9999996730 Total charge density (g-space): -0.9999996730 1 OT DIIS 0.15E+00 1.6 0.01515426 -789.4002772548 -7.89E+02 Total electronic density (r-space): -383.9999996647 0.0000003353 Total core charge density (r-space): 382.9999999999 -1.0000000001 Total charge density (r-space): -0.9999996648 Total charge density (g-space): -0.9999996648 2 OT DIIS 0.15E+00 1.5 0.00962182 -799.0524716204 -9.65E+00 Total electronic density (r-space): -383.9999996695 0.0000003305 Total core charge density (r-space): 382.9999999999 -1.0000000001 Total charge density (r-space): -0.9999996696 Total charge density (g-space): -0.9999996696 3 OT DIIS 0.15E+00 1.5 0.00699336 -804.9022943870 -5.85E+00 ...... Any suggestion is appreciated. Liu The input file is as follows, there is a GHOST atom. &FORCE_EVAL METHOD Quickstep &DFT POTENTIAL_FILE_NAME GTH_POTENTIALS BASIS_SET_FILE_NAME GTH_BASIS_SETS CHARGE -1 &MGRID CUTOFF 320 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF &OT T MINIMIZER DIIS &END OT EPS_SCF 1.0E-6 SCF_GUESS RESTART MAX_SCF 110 &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 11.610 11.610 11.610 ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000 &END CELL &COLVAR &DISTANCE ATOMS 1 2 &END DISTANCE &END COLVAR &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE &END COLVAR &COORD S 5.6467 6.4365 5.9940 H1 4.9746 6.8275 6.9727 H 4.8243 6.2665 5.0682 O 6.3395 0.6786 4.6206 O 9.1685 6.5556 4.7088 O 11.4241 11.9546 8.0300 O 2.8640 4.5813 9.2965 O 1.9526 6.8006 0.5973 O 1.5090 7.7839 3.2372 O 3.7249 11.8874 8.2722 O 6.6262 2.8042 2.9892 O 1.7578 1.6283 5.6646 O 8.6689 1.4903 5.9643 O 6.1127 3.9123 12.3695 O 4.4379 3.0992 10.2948 O 5.1909 4.0121 5.3180 O 7.1645 11.9768 1.3613 O 2.7296 2.6989 2.3546 O 6.1269 8.1898 12.7866 O 9.3528 3.5966 2.3345 O 9.8851 3.8404 10.2604 O 4.7101 7.0105 8.4068 O 4.8229 9.7292 10.9030 O 10.8759 4.4485 7.9492 O 10.5213 8.6516 1.1711 O 3.9810 0.7378 5.9157 O 8.9742 12.2333 7.6741 O 7.1616 9.8575 4.8418 O 2.6634 1.0358 10.5155 O 9.6734 0.7783 1.8215 O 2.6741 8.7179 9.2753 O 9.9068 8.6230 10.0730 O 3.9513 4.9447 1.4289 O 8.2182 9.6857 12.0279 O 7.6542 9.9574 7.4205 O 9.6725 8.8350 3.8764 O 2.8770 11.2860 3.8639 O 3.8940 6.4958 3.8545 O 7.2805 6.1066 10.1678 O 10.3757 -0.2633 4.3529 O 4.4947 12.7541 1.5992 O 4.4974 9.1414 3.0733 O 10.5804 4.4780 4.9138 O 12.3405 8.3110 5.3163 O 6.0951 2.0379 8.6272 O 6.3801 11.5223 9.4683 O 10.8872 6.1705 10.6759 H 8.5218 2.2406 6.6411 H 6.2418 1.0805 3.6823 H 5.3757 0.7091 4.9696 H 8.3734 5.9744 4.9189 H 9.9191 5.9210 4.4605 H 11.7569 12.8609 8.3084 H 11.3992 11.3340 8.8153 H 3.4133 4.5530 10.1512 H 2.2307 5.2718 9.1068 H 1.4940 7.1551 1.4075 H 2.7131 6.2250 1.0317 H 1.8205 8.5851 2.7893 H 0.9157 8.1175 3.9784 H 4.6025 11.8252 8.7016 H 3.0950 12.2700 8.9283 H 5.9618 3.3193 3.5121 H 6.4226 2.9511 2.0005 H 1.0720 1.1570 5.0462 H 1.8593 2.6070 5.7880 H 7.9096 1.5402 5.3304 H 5.9632 3.3328 11.5923 H 6.6597 4.6353 12.0157 H 3.8594 2.3611 10.4762 H 5.0893 2.7374 9.5920 H 4.5355 4.6314 5.9479 H 5.5668 3.1470 5.8840 H 6.2152 12.3362 1.5431 H 7.1291 11.1972 1.9592 H 3.2675 1.9428 2.2287 H 2.9081 2.8831 3.2732 H 6.3712 7.2645 13.0031 H 5.7174 8.6563 13.6034 H 9.5649 4.4633 1.7810 H 8.3977 3.6851 2.2983 H 10.1820 4.0408 9.3567 H 10.5916 3.2445 10.6396 H 4.1093 7.8419 8.4527 H 4.0818 6.2890 8.7851 H 4.0878 9.4184 10.3164 H 5.0490 9.1107 11.6375 H 11.4783 5.2625 7.6549 H 10.4657 4.3532 7.1087 H 10.1367 8.8930 2.0904 H 9.8715 8.8660 0.5158 H 3.0605 1.1496 5.7817 H 3.8355 0.2270 6.7472 H 9.9899 12.0346 7.8125 H 8.4488 11.3266 7.5252 H 6.7817 10.7553 4.7361 H 6.4590 9.3031 4.3966 H 1.8432 1.5173 10.6397 H 2.6920 0.2535 11.1532 H 9.4993 1.7489 1.7433 H 8.8072 0.3982 1.5570 H 1.9198 8.2619 9.6649 H 2.3354 9.5628 8.8795 H 9.4609 8.1370 9.3170 H 9.2173 9.1542 10.4524 H 3.5962 4.1241 1.8047 H 4.4923 4.7333 0.6698 H 7.9012 10.6252 12.2182 H 7.4551 9.1628 12.3633 H 7.2200 9.9659 6.5751 H 7.0073 10.2542 8.1025 H 9.2275 8.0127 4.2919 H 9.2495 9.5928 4.3382 H 1.8801 11.5315 3.8364 H 3.2931 11.7139 4.6630 H 4.0965 5.8011 3.1478 H 2.8974 6.5124 3.8276 H 6.4261 6.5158 10.1534 H 7.8540 6.4729 9.4692 H 10.1488 0.1650 3.4905 H 10.0699 0.4615 4.9491 H 4.0475 12.1928 0.8077 H 4.0719 12.2256 2.3606 H 3.8982 8.3343 3.2021 H 3.9675 9.9667 3.2402 H 11.5175 4.2086 4.6238 H 10.0406 3.8721 4.4091 H 11.5090 8.7520 5.0357 H 12.7246 9.0467 5.8061 H 6.9893 2.4377 8.5040 H 5.7503 1.9693 7.7037 H 5.8000 11.0676 10.1640 H 6.8950 12.2409 9.9285 H 10.4108 6.9822 10.5022 H 10.3790 5.3762 10.4388 O 4.5562 4.0969 7.9356 H 4.4498 5.0001 7.7872 H 4.4940 3.9791 8.9678 O 9.9421 8.2060 7.7904 H 10.5445 9.0200 7.4961 H 9.5319 8.1107 6.9499 O 1.9956 6.0693 7.3219 H 1.1641 6.5103 7.0413 H 2.3797 6.8050 7.8117 &END COORD &KIND H BASIS_SET TZV2P-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND H1 BASIS_SET NONE POTENTIAL GTH-BLYP-q1 GHOST &END KIND &KIND O BASIS_SET TZV2P-GTH POTENTIAL GTH-BLYP-q6 &END KIND &KIND S BASIS_SET TZV2P-GTH POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT HS RUN_TYPE MD PRINT_LEVEL MEDIUM &PRINT &EACH &END EACH &END PRINT &END GLOBAL &MOTION &CONSTRAINT &COLLECTIVE TARGET 2.5644 INTERMOLECULAR COLVAR 1 &RESTRAINT k 0.1 &END RESTRAINT &END COLLECTIVE &COLLECTIVE TARGET 1.6112 INTERMOLECULAR COLVAR 2 &RESTRAINT k 0.1 &END RESTRAINT &END COLLECTIVE &END CONSTRAINT &MD ANGVEL_ZERO COMVEL_TOL 2.0E-6 TEMP_TOL 50.0 ENSEMBLE NVT STEPS 60000 TIMESTEP 0.5 TEMPERATURE 400.0 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 1000.0 MTS 2 &END NOSE &END THERMOSTAT &END MD &PRINT &TRAJECTORY &EACH MD 20 &END EACH &END TRAJECTORY &END PRINT &END MOTION