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Fix broken QTB examples

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This commit is contained in:
Stan Moore
2020-06-25 13:02:02 -06:00
parent db4cb2cb4f
commit a519ff2909
2 changed files with 2 additions and 2 deletions
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2
examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod
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@ -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

2
examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in
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@ -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