[CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS

[Krack Matthias (PSI)]

Hi Tobias

I hope the problem is resolved in the current CP2K trunk version after the latest fix.

In spite of having settled that issue hopefully, I would recommend to use the default TYPE DIRECT_CELL_OPT with CELL_OPT which is usually more efficient than TYPE GEO_OPT.

Best regards

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Tobias Binninger
Sent: 26 October 2017 11:35
To: cp2k
Subject: Re: [CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS

Hi Matthias,

sorry for the incomplete input. Here is a complete input directly specifying atomic coordinates. Also, I reduced the MULTIPLE_UNIT_CELL to 1 1 1 and the CUTOFF to 300. In this way, it should run quite fast.

&GLOBAL
  PROJECT SnO2
  RUN_TYPE CELL_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL

  &SUBSYS
    &CELL
      ABC 5.0 5.1 3.3
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
      Sn     0.0       0.0      0.0
      Sn     2.5       2.5     1.65
      O      1.7       1.7     0.0
      O      3.3       3.4     0.1
      O      3.8       1.2     1.6
      O      1.1       3.9     1.7
    &END COORD
    &KIND Sn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    SPIN_POLARIZED T
    MULTIPLICITY 1
    &QS
      EPS_DEFAULT 1.0E-8
      METHOD GAPW
    &END QS
    &MGRID
      NGRIDS 5
      CUTOFF 300
      REL_CUTOFF 60
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-06
      MAX_SCF 1000
      &OT
        ALGORITHM IRAC
        ENERGY_GAP 0.001
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

&END FORCE_EVAL

&MOTION

  &CELL_OPT
    TYPE GEO_OPT
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    KEEP_ANGLES  T
    OPTIMIZER BFGS
  &END CELL_OPT

  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    OPTIMIZER BFGS
  &END GEO_OPT

  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1
    &END FIXED_ATOMS
  &END CONSTRAINT

&END MOTION

Best regards,
Tobias
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