<div dir="ltr">Dear ALL, I am running NVT MD simulation on MgO (192 atom) with and without LS_SCF to compare how good linear scaling works. The input file for normal MD without linear scaling is pasted and the input file for MD with linear scaling just delete '#' &GLOBAL PROJECT MgO-lda RUN_TYPE md PRINT_LEVEL low &END GLOBAL &MOTION &PRINT &STRESS &END STRESS &velocities &end velocities &END PRINT &MD ENSEMBLE NVT STEPS 10 TIMESTEP 1 TEMPERATURE 4000.0 &THERMOSTAT REGION MASSIVE &NOSE LENGTH 3 YOSHIDA 3 TIMECON 100.0 MTS 2 &END NOSE &END &END MD &END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 600 REL_CUTOFF 50 &END MGRID &PRINT &DFT_CONTROL_PARAMETERS &END DFT_CONTROL_PARAMETERS &END PRINT &QS # ls_scf EPS_DEFAULT 1.0E-12 EXTRAPOLATION use_prev_p MAP_CONSISTENT &END QS # &LS_SCF # PURIFICATION_METHOD TRS4 # EPS_FILTER 1E-6 # EPS_SCF 1E-7 # MU 0.15 # S_PRECONDITIONER ATOMIC # &END &SCF &OT ON MINIMIZER DIIS &END OT EPS_SCF 1.0E-5 MAX_SCF 200 SCF_GUESS atomic &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR NDIGITS 4 &END STRESS_TENSOR &END PRINT &SUBSYS &CELL A 22.5525000000000020 0.0000000000000000 0.0000000000000000 B 0.0000000000000000 7.5175000000000010 0.0000000000000000 C 0.0000000000000000 0.0000000000000000 7.5175000000000010 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD Mg 0.9620910 0.4893984 1.7822497E-02 ... O 0.8016903 0.7571839 0.9879050 .... SCALED T &END COORD &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &KIND Mg BASIS_SET dzvp-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q10 &END KIND &KIND O BASIS_SET dzvp-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q6 &END KIND &PRINT &CELL &END CELL &KINDS BASIS_SET POTENTIAL &END KINDS &END PRINT &END SUBSYS &END FORCE_EVAL .ener file without LS_SCF # Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] 0 0.000000 3.648171275 4000.000000000 -7604.859396548 -7597.563053997 0.000000000 1 1.000000 3.708631740 4066.291256591 -7604.920318852 -7597.566822768 177.252844874 2 2.000000 3.746121390 4107.396398766 -7604.957148169 -7597.567978214 25.156915334 3 3.000000 3.756777849 4119.080564763 -7604.966543483 -7597.567711544 25.088794670 4 4.000000 3.737171630 4097.583526751 -7604.947630829 -7597.568606173 25.106061633 5 5.000000 3.693751327 4049.975780729 -7604.902986530 -7597.566869886 28.864061364 6 6.000000 3.638436524 3989.326431806 -7604.848481979 -7597.566608053 27.020766341 7 7.000000 3.583525422 3929.119716878 -7604.794560310 -7597.566168483 25.174261937 8 8.000000 3.535435235 3876.391724465 -7604.747311816 -7597.565420147 25.127737925 9 9.000000 3.499359386 3836.836728937 -7604.713443248 -7597.566050244 25.110455098 10 10.000000 3.482273919 3818.103543595 -7604.695708177 -7597.563930913 25.140555648 .ener file with LS_SCF # Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s] 0 0.000000 3.648171275 4000.000000000 -7604.862270073 -7597.565927522 0.000000000 1 1.000000 3.708658290 4066.320367151 -7604.920134788 -7597.566612368 63.610190476 2 2.000000 3.746140913 4107.417805008 -7604.956981601 -7597.567792224 24.249451663 3 3.000000 3.756981193 4119.303518264 -7604.966414544 -7597.567378141 28.411691593 4 4.000000 3.737553143 4098.001832309 -7604.947515548 -7597.568106164 24.226414908 5 5.000000 3.694250528 4050.523124005 -7604.902860274 -7597.566238945 24.253545685 6 6.000000 3.639038651 3989.986626996 -7604.848316075 -7597.565832377 25.500691716 7 7.000000 3.584220783 3929.882138538 -7604.794314877 -7597.565217955 24.398041999 8 8.000000 3.536185060 3877.213861866 -7604.746981137 -7597.564327896 28.426879607 9 9.000000 3.500156744 3837.710983797 -7604.712973730 -7597.564769492 24.255660485 10 10.000000 3.483089401 3818.997670875 -7604.695045556 -7597.562436627 24.261512817 The Usedtime is not very different. It seems that LS_SCF doesn't work except for the first step. Could anyone please suggest me is there anything wrong in the input file? Thanks. Tao </div>