Commit a519ff29 authored by Stan Moore's avatar Stan Moore
Browse files

Fix broken QTB examples

parent db4cb2cb

examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod

+1 −1
Original line number Diff line number Diff line
@@ -53,7 +53,7 @@ include alpha_quartz_potential.mod 


## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects

variable		p_damp equal ${delta_t}*1000								#Recommended pressure damping parameter in fix nph

fix			scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp}				#NPH does the time integration

fix			scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature}				#NPH does the time integration

fix			quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100	#Change f_max (THz) if your Debye frequency is higher

thermo_style		custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz

thermo			100

examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in

+1 −1
Original line number Diff line number Diff line
@@ -70,7 +70,7 @@ neigh_modify check yes every 1 delay 0 page 100000 one 2000 


## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects

variable		p_damp equal ${delta_t}*1000								#Recommended pressure damping parameter in fix nph

fix			scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp}				#NPH does the time integration

fix			scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature}				#NPH does the time integration

fix			quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100	#Change f_max (THz) if your Debye frequency is higher

thermo_style		custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz

thermo			100

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