<div dir="ltr"><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">I am trying to perform all electron calculation(GAPW) with TPSS functional for water dimer.</span><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">The wave function is not converging at </span><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">all. This all electron input work fine for PBE, BLYP functional. </span><span style="font-family:Arial,Helvetica,sans-serif">It also works for GPW with pseudopotentials (TPSS). only the GAPW all</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif">electron calculation with TPSS is not working. </span></div><div><br></div><div>I dont understand, why the all electron calculation in not converging for TPSS?</div>
<div> </div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">Any help/tips/comments/suggestions would be greatly appreciated.</span><br></div><div>Thanking you</div><div>Ananya</div><div><br></div>
<div>Here is my input</div><div><div>&GLOBAL</div><div> PRINT_LEVEL LOW</div><div> RUN_TYPE ENERGY</div><div> PROGRAM CP2K</div><div>&END GLOBAL</div>
<div><br></div><div>&FORCE_EVAL</div><div> METHOD QUICKSTEP</div><div> STRESS_TENSOR DIAGONAL_ANALYTICAL</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./EMSL_BASIS_SETS</div>
<div> POTENTIAL_FILE_NAME ./POTENTIAL</div><div> &SCF</div><div> MAX_SCF 40</div><div> EPS_SCF 1.0E-7</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-7</div>
<div> MAX_SCF 10</div><div> OPTIMIZER DIIS</div><div> &END OUTER_SCF</div><div> &OT</div><div> PRECONDITIONER FULL_ALL</div><div> MINIMIZER DIIS</div>
<div> N_DIIS 7</div><div> &END OT</div><div> &END SCF</div><div> &QS</div><div> METHOD GAPW</div><div> &END QS</div><div> &MGRID</div>
<div> CUTOFF 400</div><div> COMMENSURATE</div><div> REL_CUTOFF 50</div><div> NGRIDS 5</div><div> &END MGRID</div><div> &POISSON</div>
<div> POISSON_SOLVER MT</div><div> PERIODIC NONE</div><div> &END POISSON</div><div> &XC</div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NN50</div>
<div> XC_DERIV NN50_SMOOTH</div><div> &END XC_GRID</div><div> &XC_FUNCTIONAL</div><div> &TPSS</div><div> &END TPSS</div><div> &END XC_FUNCTIONAL</div>
<div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div></div><div><div> &CELL</div><div> ABC 15 15 15</div><div> PERIODIC NONE</div><div> &END CELL</div>
<div> &COORD</div><div> O 0.000000 2.000000 1.934413</div><div> H 0.000000 1.242864 2.520545</div><div> H 0.000000 2.757136 2.520545</div><div> O 2.500000 2.000000 1.934413</div>
<div> H 2.500000 1.242864 2.520545</div><div> H 2.500000 2.757136 2.520545</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET 6-311G2df2dp</div>
<div> POTENTIAL ALL</div><div># LEBEDEV_GRID 50</div><div># RADIAL_GRID 100</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET 6-311G2df2dp</div><div> POTENTIAL ALL</div>
<div># LEBEDEV_GRID 50</div><div># RADIAL_GRID 100</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div>
<div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 OT DIIS 0.15E+00 2.9 0.28680281 -146.4382900749 -1.46E+02</div>
<div> 2 OT DIIS 0.15E+00 3.1 0.13195840 -149.0891226735 -2.65E+00</div><div> 3 OT DIIS 0.15E+00 3.1 0.07382722 -144.5227212385 4.57E+00</div><div> 4 OT DIIS 0.15E+00 3.1 0.06245914 -139.8841999511 4.64E+00</div>
<div> 5 OT DIIS 0.15E+00 3.1 0.06074041 -138.1516270155 1.73E+00</div><div> 6 OT DIIS 0.15E+00 3.1 0.05719345 -134.5732317600 3.58E+00</div><div> 7 OT DIIS 0.15E+00 3.0 0.05358596 -135.4770500946 -9.04E-01</div>
<div> 8 OT DIIS 0.15E+00 3.1 0.04959012 -133.4013157915 2.08E+00</div><div> 9 OT DIIS 0.15E+00 3.1 0.04795683 -131.0209848308 2.38E+00</div><div> 10 OT SD 0.15E+00 3.1 0.04875886 -132.1314640284 -1.11E+00</div>
<div> 11 OT SD 0.15E+00 3.1 0.04693364 -131.1972966478 9.34E-01</div><div> 12 OT SD 0.15E+00 3.1 0.04884255 -130.3436218944 8.54E-01</div><div> 13 OT SD 0.15E+00 3.1 0.05169549 -129.6474103560 6.96E-01</div>
<div> 14 OT SD 0.15E+00 3.1 0.05528350 -129.1221198131 5.25E-01</div><div> 15 OT SD 0.15E+00 3.1 0.05957467 -128.7788404040 3.43E-01</div><div> 16 OT SD 0.15E+00 3.0 0.06451268 -128.6327005510 1.46E-01</div>
<div> 17 OT SD 0.15E+00 3.1 0.06997443 -128.7009996096 -6.83E-02</div><div> 18 OT DIIS 0.15E+00 3.1 0.07575677 -128.9995502475 -2.99E-01</div><div> 19 OT SD 0.15E+00 3.0 0.22963180 -128.5005304404 4.99E-01</div>
<div> 20 OT DIIS 0.15E+00 3.1 0.08627405 -132.8277908379 -4.33E+00</div><div> 21 OT SD 0.15E+00 3.1 0.19606169 -128.9623610095 3.87E+00</div><div> 22 OT SD 0.15E+00 3.1 0.07829947 -132.2315555415 -3.27E+00</div>
<div> 23 OT SD 0.15E+00 3.1 0.07591620 -132.5237962842 -2.92E-01</div><div> 24 OT DIIS 0.15E+00 3.1 0.07924729 -133.0720133162 -5.48E-01</div><div> 25 OT DIIS 0.15E+00 3.1 0.09153564 -133.2377568795 -1.66E-01</div>
<div> 26 OT SD 0.15E+00 3.1 0.07143914 -134.4692220686 -1.23E+00</div><div> 27 OT SD 0.15E+00 3.1 0.07107611 -134.9375410584 -4.68E-01</div><div> 28 OT DIIS 0.15E+00 3.1 0.07255015 -135.5760928203 -6.39E-01</div>
<div> 29 OT SD 0.15E+00 3.1 0.10227544 -139.2661842858 -3.69E+00</div><div> 30 OT DIIS 0.15E+00 3.1 0.07013767 -139.3811315094 -1.15E-01</div><div> 31 OT DIIS 0.15E+00 3.1 0.11151888 -140.7151200889 -1.33E+00</div>
<div> 32 OT DIIS 0.15E+00 3.1 0.09004388 -139.4325899506 1.28E+00</div><div> 33 OT DIIS 0.15E+00 3.1 0.05575003 -141.3654232468 -1.93E+00</div><div> 34 OT DIIS 0.15E+00 3.1 0.05924751 -142.3775805771 -1.01E+00</div>
<div> 35 OT DIIS 0.15E+00 3.1 0.04876020 -142.7987211208 -4.21E-01</div><div> 36 OT DIIS 0.15E+00 3.1 0.04195398 -143.3829639442 -5.84E-01</div><div> 37 OT DIIS 0.15E+00 3.1 0.04316115 -143.8834354918 -5.00E-01</div>
<div> 38 OT SD 0.15E+00 3.1 0.06937889 -143.2120714732 6.71E-01</div><div> 39 OT DIIS 0.15E+00 3.1 0.05132779 -144.1106975560 -8.99E-01</div><div> 40 OT DIIS 0.15E+00 3.1 0.04064155 -143.7347190323 3.76E-01</div>
<div><br></div><div> *** SCF run NOT converged ***</div></div><div><br></div><div><br></div></div>