# data

smearingTyp: marzari-vanderbilt
bravLatt: free
executingProgram: pwscfCrystalNoCasino
ppdirUpf: /nfs/home1/kdd/Project_H2onCu111/runs_singePrecBlip_convThrs1E-16/Pseudopotentials/pwscf
v1: [5.105310873, 0.0, 0.0]
v3: [0.0, 0.0, 19.227]
name: slab_2x2x4slab_k16x16x1_asymt_PP_mix_ECut350
v2: [-2.552655436, 4.421329147, 0.0]
queueName: fat
energy: -1314.625660835
status: Done
ppList:
["myPPs_V01", "myPPs_V01", "myPPs_V01", "myPPs_V01", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg"]

geom:
18
Cu16 H2
Cu 0.000000 0.000000 9.477000
Cu 2.552655 0.000000 9.477000
Cu -1.276328 2.210665 9.477000
Cu 1.276328 2.210665 9.477000
Cu 1.276328 0.736888 7.414000
Cu 3.828983 0.736888 7.414000
Cu 0.000000 2.947553 7.414000
Cu 2.552655 2.947553 7.414000
Cu 0.000000 1.473776 5.334000
Cu 2.552655 1.473776 5.334000
Cu -1.276328 3.684441 5.334000
Cu 1.276328 3.684441 5.334000
Cu 0.000000 0.000000 3.250000
Cu 2.552655 0.000000 3.250000
Cu -1.276328 2.210665 3.250000
Cu 1.276328 2.210665 3.250000
H 1.276328 0.370720 15.977000
H 1.276328 -0.370720 15.977000


smearingTyp: marzari-vanderbilt
bravLatt: free
executingProgram: pwscfCrystalNoCasino
ppdirUpf: /nfs/home1/kdd/Project_H2onCu111/runs_singePrecBlip_convThrs1E-16/Pseudopotentials/pwscf
v1: [5.105310873, 0.0, 0.0]
v3: [0.0, 0.0, 19.227]
name: slab_2x2x4slab_k16x16x1_ts_PP_mix_ECut350
v2: [-2.552655436, 4.421329147, 0.0]
queueName: fat
energy: -1314.609157095
status: Done
ppList:
["myPPs_V01", "myPPs_V01", "myPPs_V01", "myPPs_V01", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg", "jorg"]

geom:
18
Cu16 H2
Cu 0.000000 0.000000 9.477000
Cu 2.552655 0.000000 9.477000
Cu -1.276328 2.210665 9.477000
Cu 1.276328 2.210665 9.477000
Cu 1.276328 0.736888 7.414000
Cu 3.828983 0.736888 7.414000
Cu 0.000000 2.947553 7.414000
Cu 2.552655 2.947553 7.414000
Cu 0.000000 1.473776 5.334000
Cu 2.552655 1.473776 5.334000
Cu -1.276328 3.684441 5.334000
Cu 1.276328 3.684441 5.334000
Cu 0.000000 0.000000 3.250000
Cu 2.552655 0.000000 3.250000
Cu -1.276328 2.210665 3.250000
Cu 1.276328 2.210665 3.250000
H 1.276328 0.516000 10.641000
H 1.276328 -0.516000 10.641000


