Error in fixing atomic positions during atomic relaxation?

Valerio Bellini valerio... at unimore.it
Wed Jan 12 10:56:39 CET 2011


Dear all,

I am running the cp2k version of 30.11.2010.. (2.2.57),
studying a system of > 500 atoms, and want to fix
in their initial position part of the atoms, during a standard
minimization procedure with DFT-QS.
Here it is my input file (it needed I could also give the coordinates, but
I guess the problems happens for whatsoever coordinates)

&GLOBAL
  PROJECT  ./working
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &PRINT
    &FORCES OFF
    &END FORCES
  &END PRINT
  &DFT
    BASIS_SET_FILE_NAME  /sp6/userexternal/vbellini/cp2k/BASIS/BASIS_MOLOPT
    POTENTIAL_FILE_NAME 
/sp6/userexternal/vbellini/cp2k/POTENTIAL/GTH_POTENTIALS
    RESTART_FILE_NAME ./working-RESTART.wfn
    LSD T
    MULTIPLICITY 24
    &MGRID
      CUTOFF 250
      NGRIDS 5
    &END MGRID
    &QS
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS restart
      EPS_SCF 5.0E-7
      MAX_SCF 50
      &OUTER_SCF ON
        MAX_SCF 20
        EPS_SCF  5.0E-7
      &END OUTER_SCF
      &OT ON
        N_DIIS 7
        MINIMIZER CG
      &END OT
      &PRINT
        &RESTART
          &EACH
            QS_SCF 10
          &END EACH
          ADD_LAST NUMERIC
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          REFERENCE_FUNCTIONAL PBE
          TYPE DFTD3
          PARAMETER_FILE_NAME /sp6/userexternal/vbellini/cp2k/dftd3.dat
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
      &XC_FUNCTIONAL
        &PBE
        &END PBE
      &END XC_FUNCTIONAL
      &XC_GRID
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      PERIODIC XY
      ABC 25.965  24.98484  45.0
    &END CELL
    &COORD
      @INCLUDE 'working.xyz'
    &END COORD
    &KIND Cr
      POTENTIAL GTH-PBE-q14
      BASIS_SET DZVP-MOLOPT-SR-GTH
      &BS OFF
        &ALPHA
          NEL -1  0
          L   0   2
          N   4   3
        &END
        &BETA
          NEL -1  -5
          L   0   2
          N   4   3
        &END
      &END BS
    &END KIND
    &KIND Ni
      POTENTIAL GTH-PBE-q18
      BASIS_SET DZVP-MOLOPT-SR-GTH
      &BS OFF
        &ALPHA
          NEL -1  0
          L   0   2
          N   4   3
        &END
        &BETA
          NEL -1  -5
          L   0   2
          N   4   3
        &END
      &END BS
    &END KIND
    &KIND F
      POTENTIAL   GTH-PBE-q7
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END KIND
    &KIND O
      POTENTIAL   GTH-PBE-q6
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END KIND
    &KIND C
      POTENTIAL   GTH-PBE-q4
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END KIND
    &KIND N
      POTENTIAL   GTH-PBE-q5
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END KIND
    &KIND H
      POTENTIAL   GTH-PBE-q1
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END KIND
    &KIND S
      POTENTIAL   GTH-PBE-q6
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END
    &KIND Au
      POTENTIAL   GTH-PBE-q11
      BASIS_SET   DZVP-MOLOPT-SR-GTH
    &END
    &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    MAX_FORCE 0.0004
    MAX_ITER 500
    OPTIMIZER BFGS
    TYPE MINIMIZATION
  &END GEO_OPT
  &CONSTRAINT
    &CONSTRAINT_INFO
    &END CONSTRAINT_INFO
    &FIXED_ATOMS
    LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25
26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94
95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113
114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147
148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164
165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181
182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215
216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232
233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249
250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266
267 268 269 270
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION


since I want to fix the first 270 atoms.
I run the code, and the first restart input file, after the first
minimization step, looks OK except that the fixed atoms list is truncated,

     &FIXED_ATOMS
       LIST               1              2              3              4  
           5              6              7 \
                     8              9             10             11       
     12             13             14             15
\
                    16             17             18             19       
     20             21             22             23 \
                    24             25             26             27       
     28             29             30             31 \
                    32             33             34             35       
     36             37             38             39 \
                    40             41             42             43       
     44             45             46             47 \
                    48             49             50             51       
     52             53             54             55 \
                    56             57             58             59       
     60             61             62             63 \
                    64             65             66             67       
     68             69             70             71 \
                    72             73             74             75       
     76             77             78             79 \
                    80             81             82             83       
     84             85             86             87 \
                    88             89             90             91       
     92             93             94             95 \
                    96             97             98             99       
    100            101            102            103 \
                   104            105            106            107       
    108            109            110            111 \
                   112            113            114            115       
    116            117            118            119 \
                   120            121            122            123       
    124            125            126            127 \
                   128            129            130            131       
    132            133            134            135 \
                   136            137            138            139       
    140            141            142            143 \
                   144            145            146            147       
    148            149             15
     &END FIXED_ATOMS

where the index 150 is also truncated to 15.
Obviously during the minimization only the first 149 atoms are kept fixed.
I tried to keep fixed other positions (e.g. from 91 to 260) and a similar
problem occur, but truncation happens for a different atom index).
It seems to me that there is a bug in that version of the code (previously
I was running the version 2.1.160, and I never encountered such a problem)
Did you find by chance an error in routines relevant to the above issue
after the 30th of November in the source code, and corrected it?
In order to update the code to the latest version I have to contact the
local technician that is in charge to compile the code, since it is
running in a machine located in a supercomputing center, so I wanted to be
sure that
the problem is relative only to the version downlodable at that date.
Thanks for the help,
cheers!
Valerio




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