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‎tests/04_LJ_DP/51_NEP_HfO2/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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suffix autotest
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calculation md
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pseudo_dir ../../PP_ORB
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esolver_type nep
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pot_file ../../PP_ORB/nep_hfo2.txt
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cal_force 1
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cal_stress 1
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md_nstep 3
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md_type npt
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md_dt 1
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md_tfirst 300
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md_thermostat nhc
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md_dumpfreq 1
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md_seed 1
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init_vel 1

‎tests/04_LJ_DP/51_NEP_HfO2/README‎

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This test is for NEP potential in source_esolver

‎tests/04_LJ_DP/51_NEP_HfO2/STRU‎

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ATOMIC_SPECIES
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Hf 178.4900 Hf_ONCV_PBE-1.0.upf auto
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O 15.9990 O_ONCV_PBE-1.0.upf auto
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LATTICE_CONSTANT
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1.8897261258
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LATTICE_VECTORS
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5.1413473800 0.0000000000 0.0000000000
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-0.0000000000 5.2590020200 0.0000000000
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0.0000000000 0.0000000000 10.0937313500
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ATOMIC_POSITIONS
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Cartesian
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Hf #label
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0.0000 #magnetism
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8 #number of atoms
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4.9321554152 1.8022228111 1.3940670392 m 1 1 1 v 0.0000268564 -0.0000166075 0.0000474562
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2.7798656548 4.4317238211 1.3940670392 m 1 1 1 v 0.0000000200 -0.0000374927 0.0000788386
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2.3614817252 1.8022228111 3.6527986358 m 1 1 1 v -0.0001343687 0.0000268300 -0.0000099511
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0.2091919648 4.4317238211 3.6527986358 m 1 1 1 v 0.0000934051 -0.0001263072 0.0000256511
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4.9321554152 0.8272781989 6.4409327142 m 1 1 1 v 0.0000128512 0.0000820486 -0.0000459705
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2.7798656548 3.4567792089 6.4409327142 m 1 1 1 v -0.0000189326 -0.0000173409 0.0000299337
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2.3614817252 0.8272781989 8.6996643108 m 1 1 1 v -0.0000999091 -0.0000152428 0.0000155321
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0.2091919648 3.4567792089 8.6996643108 m 1 1 1 v 0.0000343673 0.0000511675 -0.0000742881
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O #label
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0.0000 #magnetism
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16 #number of atoms
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4.2746040259 3.5082243969 0.3396171169 m 1 1 1 v 0.0003865583 0.0000777522 0.0000116095
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3.4374170441 0.8787233869 0.3396171169 m 1 1 1 v 0.0000534470 -0.0001395648 0.0001993588
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1.2729952463 0.4601737732 2.2581040693 m 1 1 1 v -0.0000071474 0.0002991102 -0.0000305321
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1.2976784437 3.0896747832 2.2581040693 m 1 1 1 v 0.0001336825 -0.0002496113 -0.0001592126
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3.8436689363 0.4601737732 2.7887616057 m 1 1 1 v -0.0000261747 -0.0001610814 -0.0001891739
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3.8683521337 3.0896747832 2.7887616057 m 1 1 1 v 0.0000706455 0.0001527269 -0.0000451254
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0.8667433541 0.8787233869 4.7072485581 m 1 1 1 v -0.0000497111 -0.0001335833 -0.0003114608
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1.7039303359 3.5082243969 4.7072485581 m 1 1 1 v 0.0000187769 -0.0001188673 0.0002670967
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3.4374170441 1.7507776231 5.3864827919 m 1 1 1 v -0.0000068889 0.0003990208 0.0000201697
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4.2746040259 4.3802786331 5.3864827919 m 1 1 1 v -0.0001434703 -0.0000170121 0.0001518021
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1.2729952463 2.1693272368 7.3049697443 m 1 1 1 v 0.0000242375 0.0000341991 -0.0001566654
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1.2976784437 4.7988282468 7.3049697443 m 1 1 1 v 0.0001509503 0.0002535810 -0.0002483829
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3.8436689363 2.1693272368 7.8356272807 m 1 1 1 v 0.0000596892 -0.0001679403 -0.0000174792
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3.8683521337 4.7988282468 7.8356272807 m 1 1 1 v 0.0001558498 0.0001883150 -0.0000826476
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0.8667433541 1.7507776231 9.7541142331 m 1 1 1 v -0.0000825808 0.0000699638 -0.0001914502
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1.7039303359 4.3802786331 9.7541142331 m 1 1 1 v 0.0002183493 0.0001036635 0.0000323666

‎tests/04_LJ_DP/51_NEP_HfO2/result.ref‎

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etotref -243.9772424704458
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etotperatomref -10.1657184363
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totalforceref 11.696847
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totalstressref 186.519888
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totaltimeref 0.02

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