git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6379 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/USER/awpmd/H/README

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+These examples demonstrates the use of AWPMD for H atom and H2 molecule.

examples/USER/awpmd/H/data.h_atom

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+Created by AJB
+
+2 atoms
+2 atom types
+
+-0.529177 0.529177 xlo xhi
+-0.529177 0.529177 ylo yhi
+-0.529177 0.529177 zlo zhi
+
+Masses
+
+1 1.000794	            # H nuclei mass
+2 0.000544616997098749	# electron mass
+
+Atoms 
+
+1 1  1.0  0  0.000000 0 1.0 0.0 0.0 0.0 0.0   # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z
+2 2 -1.0  1  0.861555 1 1.0 0.0 0.0 0.0 0.0 

examples/USER/awpmd/H/data.h_molecule

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+Created by AJB
+
+4 atoms
+2 atom types
+
+-0.529177 0.529177 xlo xhi
+-0.529177 0.529177 ylo yhi
+-0.529177 0.529177 zlo zhi
+
+Masses
+
+1 1.000794	            # H nuclei mass
+2 0.000544616997098749	# electron mass
+
+
+
+Atoms 
+
+1 1  1.0  0  0.000000 0 1.0 0.0  -0.1322943 0.000000 0.000000   # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z
+2 2 -1.0  1  0.1      3 1.0 0.0  -0.1322943 0.000000 0.000000 
+3 1  1.0  0  0.000000 0 1.0 0.0   0.1322943 0.000000 0.000000 
+4 2 -1.0 -1  0.1      4 1.0 0.0   0.1322943 0.000000 0.000000 
+
+
+5 2 -1.0 -1  0.1      4 1.0 0.0  0.264589 0.000000 0.000000  # additional WP for the second electron

examples/USER/awpmd/H/in.h_atom

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+variable	sname index h_atom
+log		${sname}.spe.log
+
+units 		real
+newton		on
+boundary        p p p
+processors      1 * *
+
+
+atom_style	wavepacket
+
+read_data  	data.${sname}
+
+#neighbor        2.0 nsq
+
+pair_style      awpmd/cut -1. hartree ermscale 0.99 free flex_press
+pair_coeff 	    * *
+
+
+
+timestep        0.001
+
+fix             1 all nve/awpmd
+
+communicate	    single vel yes
+
+compute         energies all pair awpmd/cut
+variable        eke equal c_energies[1]
+variable        epauli equal c_energies[2]
+variable        estatics equal c_energies[3]
+variable        errestrain equal c_energies[4]
+
+compute         peratom all stress/atom
+compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo          1
+thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press 
+
+run 		0

examples/USER/awpmd/H/in.h_molecule

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+variable	sname index h_molecule
+log		${sname}.spe.log
+
+units 		real
+newton		on
+boundary        p p p
+processors      1 * *
+
+
+atom_style	wavepacket
+
+read_data  	data.${sname}
+
+#neighbor        2.0 nsq
+
+pair_style      awpmd/cut -1. hartree ermscale 0.99 free flex_press
+pair_coeff 	    * *
+
+
+
+timestep        0.001
+
+fix             1 all nve/awpmd
+
+communicate	    single vel yes
+
+compute         energies all pair awpmd/cut
+variable        eke equal c_energies[1]
+variable        epauli equal c_energies[2]
+variable        estatics equal c_energies[3]
+variable        errestrain equal c_energies[4]
+
+compute         peratom all stress/atom
+compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+
+thermo          1
+thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press 
+
+run 		0