From 7649842cce70b26b7522b2b0b18c7167982f765c Mon Sep 17 00:00:00 2001 From: WU2JING <68996784+WU2JING@users.noreply.github.com> Date: Thu, 20 May 2021 17:03:48 +0800 Subject: [PATCH] Create bp.gin --- gulp/bp.gin | 53 +++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 53 insertions(+) create mode 100644 gulp/bp.gin diff --git a/gulp/bp.gin b/gulp/bp.gin new file mode 100644 index 0000000..11e8f18 --- /dev/null +++ b/gulp/bp.gin @@ -0,0 +1,53 @@ +# 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 rmax12 rmax13 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 rmax12 rmax13 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