vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2024 03 23
10:55:01
Energy of formation for Interfaces: (Zr3HfO8)2 and (TiO2)4 (job 196)
0
Normal
Normal (blocked Davidson)
F
1
2
1
200
2
2
0.00001000
-0.02000000
800
3
1
400.00000000
1.45000000 0.73000000 1.44000000 1.45000000
Auto
1
0.20000000
1
F
F
1
10.49770000 0.00000000 0.00000000
-3.38456124 22.48792838 0.00000000
0.00000000 0.00000000 16.95080924
4001.60340006
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0.29210561 0.48879743 0.39609774
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0.65388841 0.62223838 0.24115474
0.70728848 0.51062701 0.60592019
0.70728848 0.51062701 0.29825287
0.34844846 0.37732932 0.75923254
0.34844846 0.37732932 0.45156522
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0.98722175 0.95557172 0.24115474
0.04062182 0.84396035 0.60592019
0.04062182 0.84396035 0.29825287
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0.85841760 0.83515238 0.42614681
0.86289437 0.72053701 0.57873453
0.86289437 0.72053701 0.27106721
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0.15173293 0.62173812 0.29825287
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0.48506626 0.95507146 0.60592019
0.48506626 0.95507146 0.29825287
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0.54277730 0.84446061 0.54882206
0.54277730 0.84446061 0.24115474
0.36201548 0.72090446 0.57399394
0.36201548 0.72090446 0.26632662
0.35853439 0.83458866 0.72829308
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0.75178326 0.94275923 0.57873453
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0.80297883 0.94569977 0.42062577
0.47235773 0.08292681 0.91282186
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0.92690319 0.71929044 0.08717814
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0.31818182 0.54545455 0.08717814
0.90909091 0.77272727 0.08717814
0.90909091 0.77272727 0.91282186
0.27272727 0.68181818 0.08717814
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0.18181818 0.95454545 0.91282186
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0.50000000 0.00000000 0.91282186
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0.86363636 0.90909091 0.08717814
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2 1 1
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.50000000 0.00000000 0.00000000
0.50000000
0.50000000
Energy of formation for Interfaces: (Zr3
F
normal
400.00000000
605.39200000
0.00001000
38
11
1650
-1
-1
2748.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000
-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
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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
200
-5
2
400.00000000
T
F
0.00100000
0.00000000
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
54
112
84
108
224
168
F
800
2
0
3
0.00000000
-0.02000000
1
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
800
256
16.00000000
2
0.00001000
0
1.45000000 0.73000000 1.44000000 1.45000000
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
3
4
-1
T
F
F
F
F
F
3
-1
F
91.22400000 16.00000000 178.49000000 47.88000000
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
-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
-0.84910000
0.12340000
1.00000000
0.00000000
0
6.89931621
1.00000000
F
F
F
F
0
0.10000000
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0.00200000
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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
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
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F
-1
0.00000000
0
0
-1
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200
1
3
4
0
-30.00000000
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0
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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
F
348
4
ion
element
atomtype
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
Zr 1
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
O 2
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Hf 3
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
Ti 4
type
atomspertype
element
mass
valence
pseudopotential
54Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005
232O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
18Hf 178.49000000 10.00000000 PAW_PBE Hf_pv 06Sep2000
44Ti 47.88000000 12.00000000 PAW_PBE Ti_sv 26Sep2005
10.49770000 0.00000000 0.00000000
-3.38456124 22.48792838 0.00000000
0.00000000 0.00000000 16.95080924
4001.60340006
0.09525896 0.01433702 0.00000000
0.00000000 0.04446830 0.00000000
0.00000000 0.00000000 0.05899423
0.29802745 0.12695714 0.51283392
0.29802745 0.12695714 0.20516661
0.35400922 0.01609800 0.33307660
0.74247190 0.23806825 0.51283392
0.74247190 0.23806825 0.20516661
0.53535605 0.20659329 0.66695825
0.53535605 0.20659329 0.35929093
0.59123668 0.09573247 0.79483339
0.79845367 0.12720911 0.33307660
0.85358301 0.01584603 0.51283392
0.85358301 0.01584603 0.20516661
0.92457002 0.42906580 0.79483339
0.13178700 0.46054244 0.33307660
0.18691634 0.34917937 0.51283392
0.18691634 0.34917937 0.20516661
0.97980049 0.31770440 0.66695825
0.97980049 0.31770440 0.35929093
0.03568113 0.20684358 0.79483339
0.24289811 0.23832022 0.33307660
0.09091160 0.09548218 0.66695825
0.09091160 0.09548218 0.35929093
0.52024968 0.68251270 0.51283392
0.52024968 0.68251270 0.20516661
0.31313383 0.65103774 0.66695825
0.31313383 0.65103774 0.35929093
0.36901446 0.54017691 0.79483339
0.57623145 0.57165356 0.33307660
0.63136079 0.46029048 0.51283392
0.63136079 0.46029048 0.20516661
0.42424494 0.42881552 0.66695825
0.42424494 0.42881552 0.35929093
0.48012557 0.31795469 0.79483339
0.68734256 0.34943133 0.33307660
0.90956478 0.90498689 0.33307660
0.96469412 0.79362381 0.51283392
0.96469412 0.79362381 0.20516661
0.75757827 0.76214885 0.66695825
0.75757827 0.76214885 0.35929093
0.81345891 0.65128802 0.79483339
0.02067589 0.68276467 0.33307660
0.07580523 0.57140159 0.51283392
0.07580523 0.57140159 0.20516661
0.86868938 0.53992663 0.66695825
0.86868938 0.53992663 0.35929093
0.14679224 0.98462136 0.79483339
0.40913857 0.90473492 0.51283392
0.40913857 0.90473492 0.20516661
0.20202271 0.87325996 0.66695825
0.20202271 0.87325996 0.35929093
0.25790335 0.76239913 0.79483339
0.46512033 0.79387578 0.33307660
0.64646716 0.98437107 0.66695825
0.64646716 0.98437107 0.35929093
0.70234779 0.87351024 0.79483339
0.37395515 0.17729368 0.60592019
0.37395515 0.17729368 0.29825287
0.19622771 0.05387034 0.57873453
0.19622771 0.05387034 0.27106721
0.43166619 0.06668283 0.54882206
0.43166619 0.06668283 0.24115474
0.24742327 0.05681088 0.72829308
0.24742327 0.05681088 0.42062577
0.81839960 0.28840479 0.60592019
0.81839960 0.28840479 0.29825287
0.45955957 0.15510710 0.75923254
0.45955957 0.15510710 0.45156522
0.58423770 0.27646001 0.57399394
0.58423770 0.27646001 0.26632662
0.63619538 0.27959682 0.73381412
0.63619538 0.27959682 0.42614681
0.64067215 0.16498146 0.57873453
0.64067215 0.16498146 0.27106721
0.51432784 0.04435298 0.70376505
0.51432784 0.04435298 0.39609774
0.87611064 0.17779394 0.54882206
0.87611064 0.17779394 0.24115474
0.92951071 0.06618257 0.60592019
0.92951071 0.06618257 0.29825287
0.69534881 0.05423779 0.57399394
0.69534881 0.05423779 0.26632662
0.69186772 0.16792199 0.72829308
0.69186772 0.16792199 0.42062577
0.74730649 0.05737460 0.73381412
0.74730649 0.05737460 0.42614681
0.84766117 0.37768632 0.70376505
0.84766117 0.37768632 0.39609774
0.20944397 0.51112727 0.54882206
0.20944397 0.51112727 0.24115474
0.26284404 0.39951590 0.60592019
0.26284404 0.39951590 0.29825287
0.90400402 0.26621821 0.75923254
0.90400402 0.26621821 0.45156522
0.02868214 0.38757113 0.57399394
0.02868214 0.38757113 0.26632662
0.02520105 0.50125532 0.72829308
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0.08063982 0.39070793 0.73381412
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