Create bp.gin

gulp/bp.gin

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+# by Jin-Wu Jiang, 18/04/16/Mon
+# calculate phonon dispersion for black phosphorus, with SW potential.
+optimize conp properties phonon
+vectors
+          4.42200000          0.00000000          0.00000000
+          0.00000000          3.34800000          0.00000000
+          0.00000000          0.00000000          100.000000
+Cartesian
+P1   core   0.86304620          2.17400000         54.21709570
+P2   core   0.13695380          2.17400000         52.07640430
+P1   core   2.34795380          3.84800000         54.21709570
+P2   core   3.07404620          3.84800000         52.07640430
+
+# SW2, for bonds like 1-2
+# E = A.exp(rho/(r-rmax)).(B/r**4 - 1)
+# atom1 atom2 A rho B rmin rmax <3*flags>
+sw2
+P1 P1 4.172    0.551   12.543 0.000 2.793
+P2 P2 4.172    0.551   12.543 0.000 2.793
+
+# SW2, for bonds like 1-4
+# E = A.exp(rho/(r-rmax)).(B/r**4 - 1)
+# atom1 atom2 A rho B rmin rmax <3*flags>
+sw2
+P1 P2 4.976    0.685   13.044 0.000 2.882
+
+# SW3, for angles like 123 with arms 1-2 and 1-3
+# E(three) = K * exp(rho1/(r12-rmax12) + rho2/(r13-rmax13))(cos-ct0)**2
+# atom1 atom2 atom3 K theta0 rho1 rho2 <rmin12> rmax12 <rmin13> rmax13 <rmin23> rmax23 <4*flags>
+sw3
+P1 P1 P1 25.965  96.581   0.551   0.551 0.000 2.793 0.000 2.793 2.793 3.365
+P2 P2 P2 25.965  96.581   0.551   0.551 0.000 2.793 0.000 2.793 2.793 3.365
+
+# SW3, for angles like 134 with arms 1-3 and 1-4
+# E(three) = K * exp(rho1/(r12-rmax12) + rho2/(r13-rmax13))(cos-ct0)**2
+# atom1 atom2 atom3 K theta0 rho1 rho2 <rmin12> rmax12 <rmin13> rmax13 <rmin23> rmax23 <4*flags>
+############################################ Attention ################################################
+# The order of "atom1 atom2 atom3" may be changed by GULP. Should check this issue in the output file.#
+# For example, if the first line is "P1 P4 P2", then it will be changed into "P1 P2 P4".              # 
+# However, the order of "rho1 rho2" is not changed. This gives wrong results.                         #
+#######################################################################################################
+sw3
+P1 P1 P2 29.932 102.307   0.551   0.685 0.0 2.793 0.000 2.882 2.882 3.772
+P2 P2 P1 29.932 102.307   0.551   0.685 0.0 2.793 0.000 2.882 2.882 3.772
+
+# GXSYG
+dispersion 4 100
+0.0 0.0 0.0 to 0.0 0.5 0.0
+0.0 0.5 0.0 to 0.5 0.5 0.0
+0.5 0.5 0.0 to 0.5 0.0 0.0
+0.5 0.0 0.0 to 0.0 0.0 0.0
+
+output phonon gulp