Introduce force field database for Fist

cp2k · Dec 14, 2022 · 7c2cbad · 7c2cbad
1 parent 77551af
commit 7c2cbad
Show file tree

Hide file tree

Showing 4 changed files with 302 additions and 0 deletions.
diff --git a/data/Fist/UO2/Meis2.ffp b/data/Fist/UO2/Meis2.ffp
@@ -0,0 +1,53 @@
+  # https://doi.org/10.1016/j.jnucmat.2005.01.001
+  # https://doi.org/10.1557/opl.2012.520
+  # https://doi.org/10.1103/PhysRevB.85.184103
+  &FORCEFIELD
+   &SHELL O
+    CORE_CHARGE  +1.186267
+    SHELL_CHARGE -3.186267
+    MASS_FRACTION 0.1
+    SPRING [eV*angstrom^-2] 70.824
+    MAX_DISTANCE [angstrom] 0.5
+   &END SHELL
+   &SHELL U
+    CORE_CHARGE  -2.84
+    SHELL_CHARGE +6.84
+    MASS_FRACTION 0.01
+    SPRING [eV*angstrom^-2] 171.556
+    MAX_DISTANCE [angstrom] 0.5
+   &END SHELL
+   &NONBONDED
+    &BUCK4RANGES
+     ATOMS O O
+     A [eV] 20908.03
+     B [angstrom^-1] 1/0.129629
+     C [eV*angstrom^6] 229.04
+     R1 [angstrom] 1.17
+     R2 [angstrom] 1.62
+     R3 [angstrom] 2.84
+     # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
+     # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
+     RCUT [angstrom] 10.4
+    &END BUCK4RANGES
+    &WILLIAMS
+     ATOMS O U
+     A [eV] 844.41
+     B [angstrom^-1] 1/0.425243
+     C [eV*angstrom^6] 0.0
+     RCUT [angstrom] 10.4
+    &END WILLIAMS
+    &WILLIAMS
+     ATOMS U U
+     A [eV] 0.0
+     B [angstrom^-1] 0.0
+     C [eV*angstrom^6] 0.0
+     RCUT [angstrom] 10.4
+    &END WILLIAMS
+   &END NONBONDED
+   &SPLINE
+    EMAX_ACCURACY [hartree] 0.02
+    EMAX_SPLINE [hartree] 1.0E4
+    EPS_SPLINE [hartree] 1.0E-7
+    R0_NB [angstrom] 0.1
+   &END SPLINE
+  &END FORCEFIELD
diff --git a/data/Fist/UO2/Meis2_k4.ffp b/data/Fist/UO2/Meis2_k4.ffp
@@ -0,0 +1,56 @@
+  # https://doi.org/10.1016/j.jnucmat.2005.01.001
+  # https://doi.org/10.1557/opl.2012.520
+  # https://doi.org/10.1103/PhysRevB.85.184103
+  &FORCEFIELD
+   ZBL_SCATTERING off
+   &SHELL O
+    CORE_CHARGE  +1.186267
+    SHELL_CHARGE -3.186267
+    MASS_FRACTION 0.1
+    K2_SPRING [eV*angstrom^-2] 70.824
+    K4_SPRING [eV*angstrom^-4] 849.888
+    MAX_DISTANCE [angstrom] 0.5
+   &END SHELL
+   &SHELL U
+    CORE_CHARGE  -2.84
+    SHELL_CHARGE +6.84
+    MASS_FRACTION 0.01
+    K2_SPRING [eV*angstrom^-2] 171.556
+    K4_SPRING [eV*angstrom^-4] 2058.672
+    MAX_DISTANCE [angstrom] 0.5
+   &END SHELL
+   &NONBONDED
+    &BUCK4RANGES
+     ATOMS O O
+     A [eV] 20908.03
+     B [angstrom^-1] 1/0.129629
+     C [eV*angstrom^6] 229.04
+     R1 [angstrom] 1.17
+     R2 [angstrom] 1.62
+     R3 [angstrom] 2.84
+     # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744
+     # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736
+     RCUT [angstrom] 10.4
+    &END BUCK4RANGES
+    &WILLIAMS
+     ATOMS O U
+     A [eV] 844.41
+     B [angstrom^-1] 1/0.425243
+     C [eV*angstrom^6] 0.0
+     RCUT [angstrom] 10.4
+    &END WILLIAMS
+    &WILLIAMS
+     ATOMS U U
+     A [eV] 0.0
+     B [angstrom^-1] 0.0
+     C [eV*angstrom^6] 0.0
+     RCUT [angstrom] 10.4
+    &END WILLIAMS
+   &END NONBONDED
+   &SPLINE
+    EMAX_ACCURACY [hartree] 0.02
+    EMAX_SPLINE [hartree] 1.0E4
+    EPS_SPLINE [hartree] 1.0E-7
+    R0_NB [angstrom] 0.1
+   &END SPLINE
+  &END FORCEFIELD
diff --git a/data/Fist/UO2/Morelon.ffp b/data/Fist/UO2/Morelon.ffp
@@ -0,0 +1,48 @@
+  # https://doi.org/10.1080/1478643031000091454
+  # https://doi.org/10.1557/opl.2012.520
+  # https://doi.org/10.1103/PhysRevB.85.184103
+  &FORCEFIELD
+   ZBL_SCATTERING off
+   &CHARGE
+    ATOM U
+    CHARGE +3.227252
+   &END CHARGE
+   &CHARGE
+    ATOM O
+    CHARGE -1.613626
+   &END CHARGE
+   &NONBONDED
+    &BUCK4RANGES
+     ATOMS O O
+     A [eV] 11272.6
+     B [angstrom^-1] 1/0.1363
+     C [eV*angstrom^6] 134.0
+     R1 [angstrom] 1.2
+     R2 [angstrom] 2.1
+     R3 [angstrom] 2.6
+     # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060
+     # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198
+     RCUT [angstrom] 10.4
+    &END BUCK4RANGES
+    &WILLIAMS
+     ATOMS O U
+     A [eV] 566.498
+     B [angstrom^-1] 1/0.42056
+     C [eV*angstrom^6] 0.0
+     RCUT [angstrom] 10.4
+    &END WILLIAMS
+    &WILLIAMS
+     ATOMS U U
+     A [eV] 0.0
+     B [angstrom^-1] 0.0
+     C [eV*angstrom^6] 0.0
+     RCUT [angstrom] 10.4
+    &END WILLIAMS
+   &END NONBONDED
+   &SPLINE
+    EMAX_ACCURACY [hartree] 0.02
+    EMAX_SPLINE [hartree] 1.0E4
+    EPS_SPLINE [hartree] 1.0E-7
+    R0_NB [angstrom] 0.1
+   &END SPLINE
+  &END FORCEFIELD
diff --git a/data/Fist/UO2/UO2-cell_opt.inp b/data/Fist/UO2/UO2-cell_opt.inp
@@ -0,0 +1,145 @@
+# https://doi.org/10.1557/opl.2012.520
+# https://doi.org/10.1103/PhysRevB.85.184103
+
+# UO2 fluorite structure (#225)
+@SET system   UO2
+
+# Relax atoms and cell
+@SET run_type cell_opt
+
+# Select force field parameter file
+@SET ff       Morelon
+@SET ffp_file ${ff}.ffp
+
+# Use 5x5x5 unit cells
+@SET na       5
+@SET nb       ${na}
+@SET nc       ${na}
+
+@SET project  ${system}-${run_type}-${na}x${nb}x${nc}-${ff}
+
+# Experimental lattice constant
+@SET a        5.4682
+@SET b        ${a}
+@SET c        ${a}
+
+# Set grid size for SPME (approx. 2 points per Angstrom)
+@SET ngpa     12*${na}
+@SET ngpb     ${ngpa}
+@SET ngpc     ${ngpa}
+
+# Control print frequency
+@SET PF       1
+
+&GLOBAL
+ PREFERRED_DIAG_LIBRARY ScaLAPACK
+ PRINT_LEVEL low # medium
+ PROJECT_NAME ${project}
+ RUN_TYPE ${run_type}
+&END GLOBAL
+
+# Uncomment to restart a run
+#&EXT_RESTART
+# RESTART_FILE_NAME ${project}-1.restart
+#&END EXT_RESTART
+
+&MOTION
+ &CELL_OPT
+  EXTERNAL_PRESSURE [bar] 1.0
+  KEEP_ANGLES no
+  MAX_DR 0.001
+  MAX_FORCE 0.0001
+  MAX_ITER 200
+  OPTIMIZER LBFGS # CG
+  PRESSURE_TOLERANCE [bar] 2.0
+  RMS_DR 0.0003
+  RMS_FORCE 0.00003
+  TYPE direct_cell_opt
+  &CG
+   &LINE_SEARCH
+    TYPE 2PNT
+   &END LINE_SEARCH
+  &END CG
+  &LBFGS
+   TRUST_RADIUS 0.1
+  &END LBFGS
+ &END CELL_OPT
+ &PRINT
+  &CELL on
+   &EACH
+    MD ${PF}
+   &END EACH
+  &END CELL
+  &STRESS on
+   &EACH
+    MD ${PF}
+   &END EACH
+  &END STRESS
+  &RESTART on
+   ADD_LAST NUMERIC
+   BACKUP_COPIES 0
+   &EACH
+    MD ${PF}
+   &END EACH
+  &END RESTART
+  &RESTART_HISTORY off
+  &END RESTART_HISTORY
+  &STRUCTURE_DATA on
+   DISTANCE 1 5
+  &END STRUCTURE_DATA
+  &TRAJECTORY on
+   FORMAT xyz
+   &EACH
+    MD ${PF}
+   &END EACH
+  &END TRAJECTORY
+ &END PRINT
+&END MOTION
+
+&FORCE_EVAL
+ METHOD Fist
+ STRESS_TENSOR analytical
+ &MM
+  @INCLUDE ${ffp_file}
+  &POISSON
+   &EWALD
+    EWALD_TYPE spme
+    ALPHA [angstrom^-1] 0.35
+    GMAX ${ngpa} ${ngpb} ${ngpc}
+   &END EWALD
+  &END POISSON
+  &PRINT
+   &FF_INFO off
+    SPLINE_DATA
+    SPLINE_INFO
+   &END FF_INFO
+  &END PRINT
+ &END MM
+ &SUBSYS
+  &CELL
+   ABC ${a} ${b} ${c}
+   MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
+  &END CELL
+  &COORD
+   SCALED
+   U        0     0     0  UO2  1
+   U        0   1/2   1/2  UO2  1
+   U      1/2     0   1/2  UO2  1
+   U      1/2   1/2     0  UO2  1
+   O      1/4   1/4   1/4  UO2  1
+   O      3/4   1/4   1/4  UO2  1
+   O      1/4   3/4   1/4  UO2  1
+   O      3/4   3/4   1/4  UO2  1
+   O      1/4   1/4   3/4  UO2  1
+   O      3/4   1/4   3/4  UO2  1
+   O      1/4   3/4   3/4  UO2  1
+   O      3/4   3/4   3/4  UO2  1
+  &END COORD
+  &TOPOLOGY
+   CONNECTIVITY user
+   DISABLE_EXCLUSION_LISTS
+   MULTIPLE_UNIT_CELL ${na} ${nb} ${nc}
+   PARA_RES off
+  &END TOPOLOGY
+ &END SUBSYS
+&END FORCE_EVAL