vasp
6.4.1
05Apr23 (build Apr 16 2023 22:14:57) gamma-only parallel
Lin64
2023 09 06
21:50:25
VASP MD nVT 200fs 2fs 873K
0
Low
Very Fast (RMM-DIIS)
F
1
2
1
60
2
0
0.00010000
-0.02000000
100
2
0
1
300.00000000
2.00000000
873.00000000
0.00000000
1.22000000 1.11000000 1.18000000 0.73000000
F
1
0.20000000
-1
F
F
F
1
T
0
16.86730000 0.00000000 0.00000000
-4.79464435 21.76924589 0.00000000
0.00000000 0.00000000 25.19551736
9251.50173684
0.05928631 0.01305772 0.00000000
0.00000000 0.04593636 0.00000000
0.00000000 0.00000000 0.03968960
0.07422782 0.88535459 0.60955719
0.18352839 0.95079767 0.66461619
0.18316764 0.75475874 0.61068397
0.00007988 0.94335394 0.55486571
0.04072867 0.57433817 0.55644179
0.07577088 0.69274224 0.66422882
0.06967733 0.88156222 0.38583207
0.17897790 0.94700530 0.44088949
0.17861714 0.75096637 0.38695926
0.03617817 0.57054580 0.33271548
0.07122038 0.68894987 0.44050450
0.02707717 0.56296106 0.67905645
0.09448804 0.99847234 0.62087349
0.08993754 0.99467997 0.39714758
0.01686173 0.45079767 0.66461619
0.01650097 0.25475874 0.61068397
0.01231123 0.44700530 0.44088949
0.01195048 0.25096637 0.38695926
0.40756116 0.88535459 0.60955719
0.29512362 0.82187176 0.65927714
0.51686173 0.95079767 0.66461619
0.51650097 0.75475874 0.61068397
0.33341321 0.94335394 0.55486571
0.37406200 0.57433817 0.55644179
0.20508684 0.57469219 0.66682491
0.27480619 0.50984945 0.49826080
0.40910421 0.69274224 0.66422882
0.40301066 0.88156222 0.38583207
0.29057313 0.81807939 0.43555123
0.51231123 0.94700530 0.44088949
0.51195048 0.75096637 0.38695926
0.32886272 0.93956158 0.33113980
0.36951150 0.57054580 0.33271548
0.20053634 0.57089982 0.44310020
0.40455372 0.68894987 0.44050450
0.31976172 0.93197684 0.67748038
0.36041051 0.56296106 0.67905645
0.42782137 0.99847234 0.62087349
0.42327087 0.99467997 0.39714758
0.24089449 0.38535459 0.60955719
0.12845696 0.32187176 0.65927714
0.35019506 0.45079767 0.66461619
0.34983431 0.25475874 0.61068397
0.16674655 0.44335394 0.55486571
0.20739533 0.07433817 0.55644179
0.03842017 0.07469219 0.66682491
0.10813953 0.00984945 0.49826080
0.24243755 0.19274224 0.66422882
0.23634399 0.38156222 0.38583207
0.12390646 0.31807939 0.43555123
0.34564456 0.44700530 0.44088949
0.34528381 0.25096637 0.38695926
0.16219605 0.43956158 0.33113980
0.20284483 0.07054580 0.33271548
0.03386968 0.07089982 0.44310020
0.23788705 0.18894987 0.44050450
0.15309506 0.43197684 0.67748038
0.19374384 0.06296106 0.67905645
0.26115470 0.49847234 0.62087349
0.25660421 0.49467997 0.39714758
0.74089449 0.88535459 0.60955719
0.62845696 0.82187176 0.65927714
0.85019506 0.95079767 0.66461619
0.84983431 0.75475874 0.61068397
0.66674655 0.94335394 0.55486571
0.70739533 0.57433817 0.55644179
0.53842017 0.57469219 0.66682491
0.60813953 0.50984945 0.49826080
0.74243755 0.69274224 0.66422882
0.73634399 0.88156222 0.38583207
0.62390646 0.81807939 0.43555123
0.84564456 0.94700530 0.44088949
0.84528381 0.75096637 0.38695926
0.66219605 0.93956158 0.33113980
0.70284483 0.57054580 0.33271548
0.53386968 0.57089982 0.44310020
0.73788705 0.68894987 0.44050450
0.65309506 0.93197684 0.67748038
0.69374384 0.56296106 0.67905645
0.76115470 0.99847234 0.62087349
0.75660421 0.99467997 0.39714758
0.57422782 0.38535459 0.60955719
0.46179029 0.32187176 0.65927714
0.68352839 0.45079767 0.66461619
0.68316764 0.25475874 0.61068397
0.50007988 0.44335394 0.55486571
0.54072867 0.07433817 0.55644179
0.37175351 0.07469219 0.66682491
0.44147286 0.00984945 0.49826080
0.57577088 0.19274224 0.66422882
0.56967733 0.38156222 0.38583207
0.45723979 0.31807939 0.43555123
0.67897790 0.44700530 0.44088949
0.67861714 0.25096637 0.38695926
0.49552938 0.43956158 0.33113980
0.53617817 0.07054580 0.33271548
0.36720301 0.07089982 0.44310020
0.57122038 0.18894987 0.44050450
0.48642839 0.43197684 0.67748038
0.52707717 0.06296106 0.67905645
0.59448804 0.49847234 0.62087349
0.58993754 0.49467997 0.39714758
0.96179029 0.82187176 0.65927714
0.87175351 0.57469219 0.66682491
0.94147286 0.50984945 0.49826080
0.95723979 0.81807939 0.43555123
0.99552938 0.93956158 0.33113980
0.86720301 0.57089982 0.44310020
0.98642839 0.93197684 0.67748038
0.90756116 0.38535459 0.60955719
0.79512362 0.32187176 0.65927714
0.83341321 0.44335394 0.55486571
0.87406200 0.07433817 0.55644179
0.70508684 0.07469219 0.66682491
0.77480619 0.00984945 0.49826080
0.90910421 0.19274224 0.66422882
0.90301066 0.38156222 0.38583207
0.79057313 0.31807939 0.43555123
0.82886272 0.43956158 0.33113980
0.86951150 0.07054580 0.33271548
0.70053634 0.07089982 0.44310020
0.90455372 0.18894987 0.44050450
0.81976172 0.43197684 0.67748038
0.86041051 0.06296106 0.67905645
0.92782137 0.49847234 0.62087349
0.92327087 0.49467997 0.39714758
0.12703479 0.82072184 0.54467104
0.23748534 0.88473400 0.49710187
0.01721272 0.76042996 0.49714552
0.13942861 0.63313691 0.49844734
0.11411400 0.50984063 0.60503654
0.12248429 0.81692947 0.32094355
0.10956350 0.50604826 0.38131143
0.11338330 0.80934473 0.66728571
0.07081867 0.38473400 0.49710187
0.46036812 0.82072184 0.54467104
0.57081867 0.88473400 0.49710187
0.35054605 0.76042996 0.49714552
0.30780424 0.63906439 0.60820933
0.47276194 0.63313691 0.49844734
0.44744733 0.50984063 0.60503654
0.25165163 0.70103603 0.55307809
0.45581762 0.81692947 0.32094355
0.30325374 0.63527202 0.38448263
0.44289683 0.50604826 0.38131143
0.24710114 0.69724366 0.32935377
0.44671663 0.80934473 0.66728571
0.23800014 0.68965892 0.67569276
0.28960225 0.62389491 0.50709809
0.29370145 0.32072184 0.54467104
0.40415200 0.38473400 0.49710187
0.18387938 0.26042996 0.49714552
0.14113757 0.13906439 0.60820933
0.30609528 0.13313691 0.49844734
0.28078066 0.00984063 0.60503654
0.08498497 0.20103603 0.55307809
0.28915096 0.31692947 0.32094355
0.13658707 0.13527202 0.38448263
0.27623017 0.00604826 0.38131143
0.08043447 0.19724366 0.32935377
0.28004996 0.30934473 0.66728571
0.07133348 0.18965892 0.67569276
0.12293558 0.12389491 0.50709809
0.79370145 0.82072184 0.54467104
0.90415200 0.88473400 0.49710187
0.68387938 0.76042996 0.49714552
0.64113757 0.63906439 0.60820933
0.80609528 0.63313691 0.49844734
0.78078066 0.50984063 0.60503654
0.58498497 0.70103603 0.55307809
0.78915096 0.81692947 0.32094355
0.63658707 0.63527202 0.38448263
0.77623017 0.50604826 0.38131143
0.58043447 0.69724366 0.32935377
0.78004996 0.80934473 0.66728571
0.57133348 0.68965892 0.67569276
0.62293558 0.62389491 0.50709809
0.62703479 0.32072184 0.54467104
0.73748534 0.38473400 0.49710187
0.51721272 0.26042996 0.49714552
0.47447090 0.13906439 0.60820933
0.63942861 0.13313691 0.49844734
0.61411400 0.00984063 0.60503654
0.41831830 0.20103603 0.55307809
0.62248429 0.31692947 0.32094355
0.46992040 0.13527202 0.38448263
0.60956350 0.00604826 0.38131143
0.41376780 0.19724366 0.32935377
0.61338330 0.30934473 0.66728571
0.40466681 0.18965892 0.67569276
0.45626891 0.12389491 0.50709809
0.97447090 0.63906439 0.60820933
0.91831830 0.70103603 0.55307809
0.96992040 0.63527202 0.38448263
0.91376780 0.69724366 0.32935377
0.90466681 0.68965892 0.67569276
0.95626891 0.62389491 0.50709809
0.96036812 0.32072184 0.54467104
0.85054605 0.26042996 0.49714552
0.80780424 0.13906439 0.60820933
0.97276194 0.13313691 0.49844734
0.94744733 0.00984063 0.60503654
0.75165163 0.20103603 0.55307809
0.95581762 0.31692947 0.32094355
0.80325374 0.13527202 0.38448263
0.94289683 0.00604826 0.38131143
0.74710114 0.19724366 0.32935377
0.94671663 0.30934473 0.66728571
0.73800014 0.18965892 0.67569276
0.78960225 0.12389491 0.50709809
0.16292244 0.00098803 0.10984846
0.15986523 0.00213479 0.00297081
0.16354911 0.00558810 0.75114990
0.16300948 0.00404649 0.85431668
0.27536119 0.11825555 0.93800754
0.27171335 0.11613284 0.83446450
0.27015208 0.11560695 0.08874583
0.27583729 0.11394591 0.19636268
0.49758341 0.00714444 0.93800754
0.49393557 0.00502173 0.83446450
0.49237430 0.00449584 0.08874583
0.49805951 0.00283479 0.19636268
0.44070022 0.11209914 0.10984846
0.43764301 0.11324590 0.00297081
0.44132689 0.11669921 0.75114990
0.44078726 0.11515760 0.85431668
0.32578203 0.00374069 0.76414466
0.32705446 0.00004976 0.17583981
0.33044122 0.00417385 0.91908587
0.32548766 0.00592744 0.02454353
0.55313896 0.22936667 0.93800754
0.54949113 0.22724395 0.83446450
0.54792986 0.22671806 0.08874583
0.55361506 0.22505702 0.19636268
0.49625577 0.33432136 0.10984846
0.49319857 0.33546812 0.00297081
0.49688244 0.33892143 0.75114990
0.49634282 0.33737982 0.85431668
0.38133759 0.22596291 0.76414466
0.38261001 0.22227199 0.17583981
0.38599677 0.22639607 0.91908587
0.38104321 0.22814966 0.02454353
0.60869452 0.45158889 0.93800754
0.60504668 0.44946617 0.83446450
0.60348541 0.44894028 0.08874583
0.60917062 0.44727924 0.19636268
0.66292244 0.00098803 0.10984846
0.65986523 0.00213479 0.00297081
0.66354911 0.00558810 0.75114990
0.66300948 0.00404649 0.85431668
0.77536119 0.11825555 0.93800754
0.77171335 0.11613284 0.83446450
0.77015208 0.11560695 0.08874583
0.77583729 0.11394591 0.19636268
0.71847800 0.22321025 0.10984846
0.71542079 0.22435701 0.00297081
0.71910466 0.22781032 0.75114990
0.71856504 0.22626871 0.85431668
0.60355981 0.11485180 0.76414466
0.60483224 0.11116087 0.17583981
0.60821899 0.11528496 0.91908587
0.60326544 0.11703855 0.02454353
0.83091674 0.34047778 0.93800754
0.82726891 0.33835506 0.83446450
0.82570764 0.33782917 0.08874583
0.83139284 0.33616813 0.19636268
0.77403355 0.44543247 0.10984846
0.77097634 0.44657923 0.00297081
0.77466022 0.45003254 0.75114990
0.77412060 0.44849093 0.85431668
0.65911536 0.33707403 0.76414466
0.66038779 0.33338310 0.17583981
0.66377455 0.33750718 0.91908587
0.65882099 0.33926077 0.02454353
0.88647230 0.56270000 0.93800754
0.88282446 0.56057728 0.83446450
0.88126319 0.56005139 0.08874583
0.88694840 0.55839035 0.19636268
0.82958911 0.66765469 0.10984846
0.82653190 0.66880146 0.00297081
0.83021577 0.67225477 0.75114990
0.82967615 0.67071316 0.85431668
0.71467092 0.55929625 0.76414466
0.71594335 0.55560532 0.17583981
0.71933011 0.55972940 0.91908587
0.71437655 0.56148299 0.02454353
0.94202785 0.78492222 0.93800754
0.93838002 0.78279950 0.83446450
0.93681875 0.78227362 0.08874583
0.94250395 0.78061257 0.19636268
0.99758341 0.00714444 0.93800754
0.99393557 0.00502173 0.83446450
0.99237430 0.00449584 0.08874583
0.99805951 0.00283479 0.19636268
0.94070022 0.11209914 0.10984846
0.93764301 0.11324590 0.00297081
0.94132689 0.11669921 0.75114990
0.94078726 0.11515760 0.85431668
0.82578203 0.00374069 0.76414466
0.82705446 0.00004976 0.17583981
0.83044122 0.00417385 0.91908587
0.82548766 0.00592744 0.02454353
0.05313896 0.22936667 0.93800754
0.04949113 0.22724395 0.83446450
0.04792986 0.22671806 0.08874583
0.05361506 0.22505702 0.19636268
0.99625577 0.33432136 0.10984846
0.99319857 0.33546812 0.00297081
0.99688244 0.33892143 0.75114990
0.99634282 0.33737982 0.85431668
0.88133759 0.22596291 0.76414466
0.88261001 0.22227199 0.17583981
0.88599677 0.22639607 0.91908587
0.88104321 0.22814966 0.02454353
0.10869452 0.45158889 0.93800754
0.10504668 0.44946617 0.83446450
0.10348541 0.44894028 0.08874583
0.10917062 0.44727924 0.19636268
0.05181133 0.55654358 0.10984846
0.04875412 0.55769034 0.00297081
0.05243800 0.56114366 0.75114990
0.05189837 0.55960204 0.85431668
0.93689314 0.44818514 0.76414466
0.93816557 0.44449421 0.17583981
0.94155233 0.44861829 0.91908587
0.93659877 0.45037188 0.02454353
0.16425007 0.67381111 0.93800754
0.16060224 0.67168839 0.83446450
0.15904097 0.67116250 0.08874583
0.16472617 0.66950146 0.19636268
0.10736688 0.77876580 0.10984846
0.10430968 0.77991257 0.00297081
0.10799355 0.78336588 0.75114990
0.10745393 0.78182427 0.85431668
0.99244870 0.67040736 0.76414466
0.99372112 0.66671643 0.17583981
0.99710788 0.67084051 0.91908587
0.99215432 0.67259410 0.02454353
0.21980563 0.89603333 0.93800754
0.21615779 0.89391061 0.83446450
0.21459653 0.89338473 0.08874583
0.22028173 0.89172368 0.19636268
0.04800425 0.89262958 0.76414466
0.04927668 0.88893865 0.17583981
0.05266344 0.89306274 0.91908587
0.04770988 0.89481633 0.02454353
0.21847800 0.22321025 0.10984846
0.21542079 0.22435701 0.00297081
0.21910466 0.22781032 0.75114990
0.21856504 0.22626871 0.85431668
0.10355981 0.11485180 0.76414466
0.10483224 0.11116087 0.17583981
0.10821899 0.11528496 0.91908587
0.10326544 0.11703855 0.02454353
0.33091674 0.34047778 0.93800754
0.32726891 0.33835506 0.83446450
0.32570764 0.33782917 0.08874583
0.33139284 0.33616813 0.19636268
0.27403355 0.44543247 0.10984846
0.27097634 0.44657923 0.00297081
0.27466022 0.45003254 0.75114990
0.27412060 0.44849093 0.85431668
0.15911536 0.33707403 0.76414466
0.16038779 0.33338310 0.17583981
0.16377455 0.33750718 0.91908587
0.15882099 0.33926077 0.02454353
0.38647230 0.56270000 0.93800754
0.38282446 0.56057728 0.83446450
0.38126319 0.56005139 0.08874583
0.38694840 0.55839035 0.19636268
0.32958911 0.66765469 0.10984846
0.32653190 0.66880146 0.00297081
0.33021577 0.67225477 0.75114990
0.32967615 0.67071316 0.85431668
0.21467092 0.55929625 0.76414466
0.21594335 0.55560532 0.17583981
0.21933011 0.55972940 0.91908587
0.21437655 0.56148299 0.02454353
0.44202785 0.78492222 0.93800754
0.43838002 0.78279950 0.83446450
0.43681875 0.78227362 0.08874583
0.44250395 0.78061257 0.19636268
0.38514466 0.88987692 0.10984846
0.38208745 0.89102368 0.00297081
0.38577133 0.89447699 0.75114990
0.38523171 0.89293538 0.85431668
0.27022647 0.78151847 0.76414466
0.27149890 0.77782754 0.17583981
0.27488566 0.78195163 0.91908587
0.26993210 0.78370521 0.02454353
0.55181133 0.55654358 0.10984846
0.54875412 0.55769034 0.00297081
0.55243800 0.56114366 0.75114990
0.55189837 0.55960204 0.85431668
0.43689314 0.44818514 0.76414466
0.43816557 0.44449421 0.17583981
0.44155233 0.44861829 0.91908587
0.43659877 0.45037188 0.02454353
0.66425007 0.67381111 0.93800754
0.66060224 0.67168839 0.83446450
0.65904097 0.67116250 0.08874583
0.66472617 0.66950146 0.19636268
0.60736688 0.77876580 0.10984846
0.60430968 0.77991257 0.00297081
0.60799355 0.78336588 0.75114990
0.60745393 0.78182427 0.85431668
0.49244870 0.67040736 0.76414466
0.49372112 0.66671643 0.17583981
0.49710788 0.67084051 0.91908587
0.49215432 0.67259410 0.02454353
0.71980563 0.89603333 0.93800754
0.71615779 0.89391061 0.83446450
0.71459653 0.89338473 0.08874583
0.72028173 0.89172368 0.19636268
0.54800425 0.89262958 0.76414466
0.54927668 0.88893865 0.17583981
0.55266344 0.89306274 0.91908587
0.54770988 0.89481633 0.02454353
0.88514466 0.88987692 0.10984846
0.88208745 0.89102368 0.00297081
0.88577133 0.89447699 0.75114990
0.88523171 0.89293538 0.85431668
0.77022647 0.78151847 0.76414466
0.77149890 0.77782754 0.17583981
0.77488566 0.78195163 0.91908587
0.76993210 0.78370521 0.02454353
0.25632461 0.04979417 0.88751278
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1 1 1
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0.00000000 0.00000000 0.00000000
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1.00000000
VASP MD nVT 200fs 2fs 873K
F
low
300.00000000
605.39200000
0.00010000
48
11
2844
-1
-1
4692.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
F
0.00000000 0.00000000 0.00000000 0.00000000
-100
2
F
0
2
1
1
F
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-12
2
300.00000000
T
F
0.00100000
0.00000001
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
72
96
108
108
140
160
F
100
0
0
2
0.00000000
-0.02000000
0
2.00000000
1.85871640
1.00000000
873.00000000
873.00000000
1
100
256
10.00000000
0
0.00001000
0
1.22000000 1.11000000 1.18000000 0.73000000
301
10.00000000
-10.00000000
0.00000000
-1
F
F
F
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36
4
-1
T
F
F
F
F
F
3
-1
F
72.61000000 28.08500000 26.98100000 16.00000000
0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
1
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
7.40120139
1.00000000
F
F
F
F
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
-1
-1
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-1.60000002
-1.60000002
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
1
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
1
F
F
750
4
ion
element
atomtype
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Ge 1
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Si 2
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
Al 3
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
O 4
type
atomspertype
element
mass
valence
pseudopotential
126Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007
84Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001
216Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001
324O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
16.86730000 0.00000000 0.00000000
-4.79464435 21.76924589 0.00000000
0.00000000 0.00000000 25.19551736
9251.50173684
0.05928631 0.01305772 0.00000000
0.00000000 0.04593636 0.00000000
0.00000000 0.00000000 0.03968960
0.07422782 0.88535459 0.60955719
0.18352839 0.95079767 0.66461619
0.18316764 0.75475874 0.61068397
0.00007988 0.94335394 0.55486571
0.04072867 0.57433817 0.55644179
0.07577088 0.69274224 0.66422882
0.06967733 0.88156222 0.38583207
0.17897790 0.94700530 0.44088949
0.17861714 0.75096637 0.38695926
0.03617817 0.57054580 0.33271548
0.07122038 0.68894987 0.44050450
0.02707717 0.56296106 0.67905645
0.09448804 0.99847234 0.62087349
0.08993754 0.99467997 0.39714758
0.01686173 0.45079767 0.66461619
0.01650097 0.25475874 0.61068397
0.01231123 0.44700530 0.44088949
0.01195048 0.25096637 0.38695926
0.40756116 0.88535459 0.60955719
0.29512362 0.82187176 0.65927714
0.51686173 0.95079767 0.66461619
0.51650097 0.75475874 0.61068397
0.33341321 0.94335394 0.55486571
0.37406200 0.57433817 0.55644179
0.20508684 0.57469219 0.66682491
0.27480619 0.50984945 0.49826080
0.40910421 0.69274224 0.66422882
0.40301066 0.88156222 0.38583207
0.29057313 0.81807939 0.43555123
0.51231123 0.94700530 0.44088949
0.51195048 0.75096637 0.38695926
0.32886272 0.93956158 0.33113980
0.36951150 0.57054580 0.33271548
0.20053634 0.57089982 0.44310020
0.40455372 0.68894987 0.44050450
0.31976172 0.93197684 0.67748038
0.36041051 0.56296106 0.67905645
0.42782137 0.99847234 0.62087349
0.42327087 0.99467997 0.39714758
0.24089449 0.38535459 0.60955719
0.12845696 0.32187176 0.65927714
0.35019506 0.45079767 0.66461619
0.34983431 0.25475874 0.61068397
0.16674655 0.44335394 0.55486571
0.20739533 0.07433817 0.55644179
0.03842017 0.07469219 0.66682491
0.10813953 0.00984945 0.49826080
0.24243755 0.19274224 0.66422882
0.23634399 0.38156222 0.38583207
0.12390646 0.31807939 0.43555123
0.34564456 0.44700530 0.44088949
0.34528381 0.25096637 0.38695926
0.16219605 0.43956158 0.33113980
0.20284483 0.07054580 0.33271548
0.03386968 0.07089982 0.44310020
0.23788705 0.18894987 0.44050450
0.15309506 0.43197684 0.67748038
0.19374384 0.06296106 0.67905645
0.26115470 0.49847234 0.62087349
0.25660421 0.49467997 0.39714758
0.74089449 0.88535459 0.60955719
0.62845696 0.82187176 0.65927714
0.85019506 0.95079767 0.66461619
0.84983431 0.75475874 0.61068397
0.66674655 0.94335394 0.55486571
0.70739533 0.57433817 0.55644179
0.53842017 0.57469219 0.66682491
0.60813953 0.50984945 0.49826080
0.74243755 0.69274224 0.66422882
0.73634399 0.88156222 0.38583207
0.62390646 0.81807939 0.43555123
0.84564456 0.94700530 0.44088949
0.84528381 0.75096637 0.38695926
0.66219605 0.93956158 0.33113980
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