<div dir="ltr">Hi Juerg,<br><br>Thank you for your email.<br>I actually tried with different options and found that using MIXING METHOD DIRECT_P_MIXING helps to converge the energy.<br>Please part of the input below.<br><br>Anyway, I have to check very carefully the result of the SCAN functional.<br><br>Thanks,<br>Huy<br><br><br>      SCF_GUESS RESTART<br>      MAX_SCF 4000<br>      EPS_SCF 1.0E-7<br><br>      ADDED_MOS 400<br>      CHOLESKY OFF<br>      &SMEAR ON<br>        METHOD energy_window<br>        WINDOW_SIZE 0.02<br>      &END SMEAR<br>     &DIAGONALIZATION <br>          ALGORITHM STANDARD <br>     &END DIAGONALIZATION <br>     &MIXING <br>          METHOD DIRECT_P_MIXING<br>          ALPHA   0.1 <br>          BETA    1.5 <br>          NBROYDEN  8 <br>     &END <br><br><br>On Friday, March 2, 2018 at 7:40:25 AM UTC-8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>it seems that the SCAN functional is even more sensitive to
<br>the small density/gradient/tau regime.
<br>For systems with large empty space with very low electron density
<br>it is very difficult to get tight convergence.
<br>
<br>regards
<br>
<br>Juerg 
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="IkxsbrDGBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
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<br>From: huy pham 
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="IkxsbrDGBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 03/01/2018 07:43AM
<br>Subject: [CP2K:10044] convergency problem using SCAN+rVV10
<br>
<br>Hi All,
<br>
<br>I have the problem with the convergence when using SCAN+rVV10 functional for the very simple system with only one water molecule.
<br>The convergence just fluctuate around 0.002, and can not decrease more (see below).
<br>
<br>     1 OT DIIS     0.80E-01   54.9     0.00325654       -17.2027773693 -4.08E-07
<br>     2 OT DIIS     0.80E-01   27.5     0.00276549       -17.2027717490  5.62E-06
<br>     3 OT DIIS     0.80E-01   27.6     0.00376733       -17.2027529642  1.88E-05
<br>     4 OT DIIS     0.80E-01   27.5     0.00424108       -17.2027547590 -1.79E-06
<br>     5 OT DIIS     0.80E-01   27.6     0.00315550       -17.2027413567  1.34E-05
<br>     6 OT DIIS     0.80E-01   27.4     0.00191592       -17.2027409117  4.45E-07
<br>     7 OT SD       0.80E-01   27.5     0.00388064       -17.2027478523 -6.94E-06
<br>     8 OT DIIS     0.80E-01   27.6     0.00287957       -17.2027087049  3.91E-05
<br>     9 OT DIIS     0.80E-01   27.6     0.00156285       -17.2027379497 -2.92E-05
<br>    10 OT DIIS     0.80E-01   27.5     0.00129428       -17.2027445179 -6.57E-06
<br>    11 OT DIIS     0.80E-01   27.2     0.00161973       -17.2027517827 -7.26E-06
<br>    12 OT DIIS     0.80E-01   27.5     0.00220730       -17.2027652153 -1.34E-05
<br>    13 OT DIIS     0.80E-01   28.0     0.00127484       -17.2027571303  8.09E-06
<br>    14 OT DIIS     0.80E-01   27.5     0.00260157       -17.2027619579 -4.83E-06
<br>    15 OT DIIS     0.80E-01   27.8     0.00124040       -17.2027613316  6.26E-07
<br>    16 OT DIIS     0.80E-01   27.4     0.00161009       -17.2027627322 -1.40E-06
<br>    17 OT DIIS     0.80E-01   27.7     0.00270573       -17.2027633849 -6.53E-07
<br>    18 OT DIIS     0.80E-01   27.5     0.00143321       -17.2027609365  2.45E-06
<br>    19 OT DIIS     0.80E-01   27.6     0.00949434       -17.2027630484 -2.11E-06
<br>    20 OT DIIS     0.80E-01   27.6     0.00206430       -17.2027666772 -3.63E-06
<br>    21 OT DIIS     0.80E-01   27.3     0.00327081       -17.2027624981  4.18E-06
<br>    22 OT DIIS     0.80E-01   27.6     0.00140816       -17.2027603709  2.13E-06
<br>    23 OT DIIS     0.80E-01   27.6     0.00194449       -17.2027617267 -1.36E-06
<br>    24 OT DIIS     0.80E-01   27.5     0.00248205       -17.2027603408  1.39E-06
<br>    25 OT DIIS     0.80E-01   28.1     0.00317999       -17.2027635590 -3.22E-06
<br>    26 OT DIIS     0.80E-01   27.6     0.00376279       -17.2027604966  3.06E-06
<br>    27 OT DIIS     0.80E-01   27.4     0.00175908       -17.2027571292  3.37E-06
<br>    28 OT DIIS     0.80E-01   27.6     0.00113761       -17.2027575317 -4.02E-07
<br>    29 OT DIIS     0.80E-01   27.5     0.00631357       -17.2027592196 -1.69E-06
<br>    30 OT DIIS     0.80E-01   27.7     0.00129080       -17.2027564625  2.76E-06
<br>    31 OT DIIS     0.80E-01   27.3     0.00296235       -17.2027626012 -6.14E-06
<br>    32 OT DIIS     0.80E-01   27.6     0.00267161       -17.2027653970 -2.80E-06
<br>    33 OT DIIS     0.80E-01   27.6     0.00196123       -17.2027620008  3.40E-06
<br>    34 OT DIIS     0.80E-01   27.6     0.00344508       -17.2027683804 -6.38E-06
<br>
<br>I tried many changes that was recommended from different posts in the forum (changing MINIMIZER, PRECONDITIONER, ENERGY_GAP, ...), but nothing works.
<br>
<br>I only have problem with SCAN+rVV10, I tried other functionals (B97M-rV which is also MGGA+rVV10, revPBE-D3, BLYP-D3, rVV10) and they all work. I don't know what was the problem. Could you please give me some suggestions? Has anyone perform the calculation with SCAN/SCAN+rVV10 successfully, if yes, can you send me one example of the input? 
<br>I installed cp2k following this post: <a href="https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0';return true;">https://groups.google.com/<wbr>forum/#!topic/cp2k/yJP-HRqx4Y0</a>
<br>
<br>Thanks,
<br>Huy
<br>
<br>Below is my input
<br>------------------------------<wbr>--
<br>&GLOBAL
<br>  PROJECT WATER
<br>  RUN_TYPE ENERGY
<br>  IOLEVEL  LOW 
<br>&END GLOBAL
<br>
<br>&FORCE_EVAL
<br>  
<br>  METHOD Quickstep
<br>
<br>  &DFT
<br>    
<br>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
<br>    POTENTIAL_FILE_NAME GTH_POTENTIALS
<br>
<br>    &MGRID
<br>       CUTOFF 1200
<br>       NGRIDS 5
<br>    &END
<br>
<br>    &QS
<br>      EPS_DEFAULT 1.0E-18
<br>      WF_INTERPOLATION ASPC
<br>    &END QS
<br>
<br>    &SCF                           
<br>   
<br>      SCF_GUESS RESTART
<br>      MAX_SCF 40
<br>      EPS_SCF 1.0E-9
<br>
<br>      &OT
<br>        MINIMIZER DIIS
<br>        PRECONDITIONER FULL_ALL
<br>        ENERGY_GAP 0.002
<br>      &END OT
<br>
<br>      &OUTER_SCF
<br>        MAX_SCF 40
<br>        EPS_SCF 1.0E-9
<br>      &END OUTER_SCF
<br>
<br>      &PRINT
<br>        &RESTART
<br>          &EACH
<br>            MD 0
<br>          &END
<br>        &END RESTART
<br>      &END PRINT
<br>   &END SCF
<br>
<br>      &POISSON
<br>        PERIODIC NONE
<br>        PSOLVER  MT
<br>      &END POISSON
<br>
<br>    &XC
<br>      &XC_FUNCTIONAL
<br>        &LIBXC
<br>          FUNCTIONAL MGGA_X_SCAN
<br>        &END LIBXC
<br>        &LIBXC
<br>          FUNCTIONAL MGGA_C_SCAN
<br>        &END LIBXC
<br>      &END XC_FUNCTIONAL
<br>
<br>      &vdW_POTENTIAL
<br>        DISPERSION_FUNCTIONAL NON_LOCAL
<br>        &NON_LOCAL
<br>            TYPE RVV10
<br>            PARAMETERS 15.7 0.0093
<br>            KERNEL_FILE_NAME rVV10_kernel_table.dat
<br>        &END NON_LOCAL
<br>      &END vdW_POTENTIAL
<br>
<br>      &XC_GRID
<br>         XC_DERIV NN50_SMOOTH
<br>      &END XC_GRID
<br>    &END XC
<br>
<br>  &END DFT
<br> 
<br>  &SUBSYS
<br>
<br>    &CELL 
<br>      ABC 25.0 25.0 25.0
<br>      PERIODIC NONE
<br>    &END CELL
<br>
<br>    &TOPOLOGY
<br>      COORD_FILE_NAME <a href="http://file.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ffile.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS77vRHNT7ic6aWqPQk3xOX9NhHQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ffile.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS77vRHNT7ic6aWqPQk3xOX9NhHQ';return true;">file.xyz</a>
<br>      COORD_FILE_FORMAT XYZ
<br>      &CENTER_COORDINATES
<br>      &END
<br>    &END
<br>
<br>    &KIND H                              
<br>      BASIS_SET aug-QZV3P-GTH
<br>      POTENTIAL GTH-PBE-q1             
<br>    &END KIND
<br>
<br>    &KIND O
<br>      BASIS_SET aug-QZV3P-GTH
<br>      POTENTIAL GTH-PBE-q6
<br>    &END KIND
<br>
<br>    &KIND C
<br>      BASIS_SET aug-QZV3P-GTH
<br>      POTENTIAL GTH-PBE-q4
<br>    &END KIND
<br>
<br>  &END SUBSYS
<br>
<br>&END FORCE_EVAL
<br>
<br>&MOTION
<br>  &GEO_OPT
<br>    MAX_ITER 2000
<br>    RMS_FORCE 1.0E-6
<br>    MAX_FORCE 3.0E-6
<br>    RMS_DR 1.0E-5
<br>    MAX_DR 3.0E-5
<br>  &END
<br>&END
<br>  
<br>  -- 
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<br></blockquote></div>