mirror of https://github.com/abinit/abinit.git
3675 lines
274 KiB
Plaintext
3675 lines
274 KiB
Plaintext
Ba ONCVPSP-3.2.3.1 r_core= 2.15444 1.91218 2.15444
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56.0000 10.0000 170501 zatom,zion,pspd
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8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000 5.00000000 0.00000000 rchrg fchrg qchrg
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2 2 2 0 0 nproj
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1 1 extension_switch
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469 4.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
470 4.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
471 4.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
472 4.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
473 4.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
474 4.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
475 4.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
476 4.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
477 4.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
478 4.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
479 4.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
480 4.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
481 4.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
482 4.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
483 4.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
484 4.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
485 4.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
486 4.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
487 4.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
488 4.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
489 4.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
490 4.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
491 4.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
492 4.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
493 4.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
494 4.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
495 4.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
497 4.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
498 4.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
499 4.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
501 5.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
502 5.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
503 5.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
505 5.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
507 5.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
509 5.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
511 5.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
513 5.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
515 5.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
516 5.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
517 5.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
518 5.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
519 5.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
520 5.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
521 5.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
522 5.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
523 5.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
524 5.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
525 5.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
526 5.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
527 5.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
528 5.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
529 5.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
530 5.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
531 5.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
532 5.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
533 5.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
534 5.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
535 5.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
536 5.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
537 5.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
538 5.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
539 5.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
540 5.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
541 5.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
542 5.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
543 5.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
544 5.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
545 5.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
546 5.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
547 5.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
548 5.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
549 5.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
550 5.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
551 5.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
552 5.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
553 5.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
554 5.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
555 5.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
556 5.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
557 5.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
558 5.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
559 5.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
560 5.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
561 5.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
562 5.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
563 5.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
564 5.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
565 5.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
566 5.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
567 5.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
568 5.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
569 5.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
570 5.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
571 5.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
572 5.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
573 5.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
574 5.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
575 5.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
576 5.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
577 5.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
578 5.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
579 5.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
580 5.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
581 5.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
582 5.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
583 5.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
584 5.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
585 5.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
586 5.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
587 5.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
588 5.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
589 5.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
590 5.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
591 5.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
592 5.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
593 5.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
594 5.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
595 5.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
596 5.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
597 5.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
598 5.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
599 5.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
600 5.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
4
|
|
1 0.0000000000000D+00 -1.0883626513531D+01
|
|
2 1.0000000000000D-02 -1.0883376454965D+01
|
|
3 2.0000000000000D-02 -1.0882626334940D+01
|
|
4 3.0000000000000D-02 -1.0881376332210D+01
|
|
5 4.0000000000000D-02 -1.0879626743614D+01
|
|
6 5.0000000000000D-02 -1.0877377984225D+01
|
|
7 6.0000000000000D-02 -1.0874630587219D+01
|
|
8 7.0000000000000D-02 -1.0871385203531D+01
|
|
9 8.0000000000000D-02 -1.0867642601405D+01
|
|
10 9.0000000000000D-02 -1.0863403665821D+01
|
|
11 1.0000000000000D-01 -1.0858669397808D+01
|
|
12 1.1000000000000D-01 -1.0853440913611D+01
|
|
13 1.2000000000000D-01 -1.0847719443700D+01
|
|
14 1.3000000000000D-01 -1.0841506331616D+01
|
|
15 1.4000000000000D-01 -1.0834803032619D+01
|
|
16 1.5000000000000D-01 -1.0827611112130D+01
|
|
17 1.6000000000000D-01 -1.0819932243948D+01
|
|
18 1.7000000000000D-01 -1.0811768208221D+01
|
|
19 1.8000000000000D-01 -1.0803120889145D+01
|
|
20 1.9000000000000D-01 -1.0793992272394D+01
|
|
21 2.0000000000000D-01 -1.0784384442246D+01
|
|
22 2.1000000000000D-01 -1.0774299578390D+01
|
|
23 2.2000000000000D-01 -1.0763739952424D+01
|
|
24 2.3000000000000D-01 -1.0752707924003D+01
|
|
25 2.4000000000000D-01 -1.0741205936648D+01
|
|
26 2.5000000000000D-01 -1.0729236513213D+01
|
|
27 2.6000000000000D-01 -1.0716802250995D+01
|
|
28 2.7000000000000D-01 -1.0703905816498D+01
|
|
29 2.8000000000000D-01 -1.0690549939865D+01
|
|
30 2.9000000000000D-01 -1.0676737408965D+01
|
|
31 3.0000000000000D-01 -1.0662471063179D+01
|
|
32 3.1000000000000D-01 -1.0647753786882D+01
|
|
33 3.2000000000000D-01 -1.0632588502655D+01
|
|
34 3.3000000000000D-01 -1.0616978164257D+01
|
|
35 3.4000000000000D-01 -1.0600925749379D+01
|
|
36 3.5000000000000D-01 -1.0584434252238D+01
|
|
37 3.6000000000000D-01 -1.0567506676033D+01
|
|
38 3.7000000000000D-01 -1.0550146025318D+01
|
|
39 3.8000000000000D-01 -1.0532355298354D+01
|
|
40 3.9000000000000D-01 -1.0514137479469D+01
|
|
41 4.0000000000000D-01 -1.0495495531510D+01
|
|
42 4.1000000000000D-01 -1.0476432388435D+01
|
|
43 4.2000000000000D-01 -1.0456950948102D+01
|
|
44 4.3000000000000D-01 -1.0437054065341D+01
|
|
45 4.4000000000000D-01 -1.0416744545351D+01
|
|
46 4.5000000000000D-01 -1.0396025137519D+01
|
|
47 4.6000000000000D-01 -1.0374898529690D+01
|
|
48 4.7000000000000D-01 -1.0353367343005D+01
|
|
49 4.8000000000000D-01 -1.0331434127326D+01
|
|
50 4.9000000000000D-01 -1.0309101357350D+01
|
|
51 5.0000000000000D-01 -1.0286371429459D+01
|
|
52 5.1000000000000D-01 -1.0263246659363D+01
|
|
53 5.2000000000000D-01 -1.0239729280609D+01
|
|
54 5.3000000000000D-01 -1.0215821443993D+01
|
|
55 5.4000000000000D-01 -1.0191525217929D+01
|
|
56 5.5000000000000D-01 -1.0166842589827D+01
|
|
57 5.6000000000000D-01 -1.0141775468493D+01
|
|
58 5.7000000000000D-01 -1.0116325687604D+01
|
|
59 5.8000000000000D-01 -1.0090495010267D+01
|
|
60 5.9000000000000D-01 -1.0064285134668D+01
|
|
61 6.0000000000000D-01 -1.0037697700832D+01
|
|
62 6.1000000000000D-01 -1.0010734298470D+01
|
|
63 6.2000000000000D-01 -9.9833964759019D+00
|
|
64 6.3000000000000D-01 -9.9556857500231D+00
|
|
65 6.4000000000000D-01 -9.9276036172801D+00
|
|
66 6.5000000000000D-01 -9.8991515655865D+00
|
|
67 6.6000000000000D-01 -9.8703310871270D+00
|
|
68 6.7000000000000D-01 -9.8411436919584D+00
|
|
69 6.8000000000000D-01 -9.8115909223121D+00
|
|
70 6.9000000000000D-01 -9.7816743675009D+00
|
|
71 7.0000000000000D-01 -9.7513956792930D+00
|
|
72 7.1000000000000D-01 -9.7207565876328D+00
|
|
73 7.2000000000000D-01 -9.6897589165567D+00
|
|
74 7.3000000000000D-01 -9.6584046001487D+00
|
|
75 7.4000000000000D-01 -9.6266956983775D+00
|
|
76 7.5000000000000D-01 -9.5946344126345D+00
|
|
77 7.6000000000000D-01 -9.5622231008182D+00
|
|
78 7.7000000000000D-01 -9.5294642917672D+00
|
|
79 7.8000000000000D-01 -9.4963606988874D+00
|
|
80 7.9000000000000D-01 -9.4629152328166D+00
|
|
81 8.0000000000000D-01 -9.4291310129208D+00
|
|
82 8.1000000000000D-01 -9.3950113775649D+00
|
|
83 8.2000000000000D-01 -9.3605598929452D+00
|
|
84 8.3000000000000D-01 -9.3257803604301D+00
|
|
85 8.4000000000000D-01 -9.2906768223163D+00
|
|
86 8.5000000000000D-01 -9.2552535659400D+00
|
|
87 8.6000000000000D-01 -9.2195151261125D+00
|
|
88 8.7000000000000D-01 -9.1834662858953D+00
|
|
89 8.8000000000000D-01 -9.1471120757304D+00
|
|
90 8.9000000000000D-01 -9.1104577710023D+00
|
|
91 9.0000000000000D-01 -9.0735088881042D+00
|
|
92 9.1000000000000D-01 -9.0362711791392D+00
|
|
93 9.2000000000000D-01 -8.9987506253867D+00
|
|
94 9.3000000000000D-01 -8.9609534296902D+00
|
|
95 9.4000000000000D-01 -8.9228860079455D+00
|
|
96 9.5000000000000D-01 -8.8845549798664D+00
|
|
97 9.6000000000000D-01 -8.8459671592210D+00
|
|
98 9.7000000000000D-01 -8.8071295437273D+00
|
|
99 9.8000000000000D-01 -8.7680493047871D+00
|
|
100 9.9000000000000D-01 -8.7287337772460D+00
|
|
101 1.0000000000000D+00 -8.6891904493357D+00
|
|
102 1.0100000000000D+00 -8.6494269529442D+00
|
|
103 1.0200000000000D+00 -8.6094510543507D+00
|
|
104 1.0300000000000D+00 -8.5692706455274D+00
|
|
105 1.0400000000000D+00 -8.5288937360942D+00
|
|
106 1.0500000000000D+00 -8.4883284459919D+00
|
|
107 1.0600000000000D+00 -8.4475829989088D+00
|
|
108 1.0700000000000D+00 -8.4066657164834D+00
|
|
109 1.0800000000000D+00 -8.3655850132773D+00
|
|
110 1.0900000000000D+00 -8.3243493924944D+00
|
|
111 1.1000000000000D+00 -8.2829674424035D+00
|
|
112 1.1100000000000D+00 -8.2414478334130D+00
|
|
113 1.1200000000000D+00 -8.1997993157198D+00
|
|
114 1.1300000000000D+00 -8.1580307174540D+00
|
|
115 1.1400000000000D+00 -8.1161509432268D+00
|
|
116 1.1500000000000D+00 -8.0741689729784D+00
|
|
117 1.1600000000000D+00 -8.0320938610258D+00
|
|
118 1.1700000000000D+00 -7.9899347352001D+00
|
|
119 1.1800000000000D+00 -7.9477007959634D+00
|
|
120 1.1900000000000D+00 -7.9054013153947D+00
|
|
121 1.2000000000000D+00 -7.8630456359395D+00
|
|
122 1.2100000000000D+00 -7.8206431688202D+00
|
|
123 1.2200000000000D+00 -7.7782033920052D+00
|
|
124 1.2300000000000D+00 -7.7357358476488D+00
|
|
125 1.2400000000000D+00 -7.6932501389169D+00
|
|
126 1.2500000000000D+00 -7.6507559261260D+00
|
|
127 1.2600000000000D+00 -7.6082629221295D+00
|
|
128 1.2700000000000D+00 -7.5657808869023D+00
|
|
129 1.2800000000000D+00 -7.5233196212898D+00
|
|
130 1.2900000000000D+00 -7.4808889598820D+00
|
|
131 1.3000000000000D+00 -7.4384987630132D+00
|
|
132 1.3100000000000D+00 -7.3961589078905D+00
|
|
133 1.3200000000000D+00 -7.3538792788542D+00
|
|
134 1.3300000000000D+00 -7.3116697568123D+00
|
|
135 1.3400000000000D+00 -7.2695402078883D+00
|
|
136 1.3500000000000D+00 -7.2275004713302D+00
|
|
137 1.3600000000000D+00 -7.1855603467603D+00
|
|
138 1.3700000000000D+00 -7.1437295808280D+00
|
|
139 1.3800000000000D+00 -7.1020178533581D+00
|
|
140 1.3900000000000D+00 -7.0604347630871D+00
|
|
141 1.4000000000000D+00 -7.0189898130768D+00
|
|
142 1.4100000000000D+00 -6.9776923959144D+00
|
|
143 1.4200000000000D+00 -6.9365517787958D+00
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58 5.7000000000000D-01 9.6259002882285D+00 -1.4372509865047D+01 -5.1739937337813D+00 7.9307911698137D+01 -5.8332225063492D+01
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61 6.0000000000000D-01 9.1927514752825D+00 -1.4492326346787D+01 -2.8240273226145D+00 7.7257466160010D+01 -7.8138882773048D+01
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62 6.1000000000000D-01 9.0476998536062D+00 -1.4516717033987D+01 -2.0554651231343D+00 7.6444490042402D+01 -8.4428991580541D+01
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63 6.2000000000000D-01 8.9024426150648D+00 -1.4533463789458D+01 -1.2953444281049D+00 7.5569444194207D+01 -9.0551751192662D+01
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65 6.4000000000000D-01 8.6116144100280D+00 -1.4544381502634D+01 1.9714091788930D-01 7.3640025929824D+01 -1.0227031970964D+02
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66 6.5000000000000D-01 8.4661926823020D+00 -1.4538745372232D+01 9.2833380896662D-01 7.2589245187609D+01 -1.0785449359659D+02
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67 6.6000000000000D-01 8.3208636980835D+00 -1.4525850774775D+01 1.6487428392130D+00 7.1483571450412D+01 -1.1324806115586D+02
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68 6.7000000000000D-01 8.1756994937810D+00 -1.4505808261541D+01 2.3578286933143D+00 7.0324935934293D+01 -1.1844604939231D+02
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69 6.8000000000000D-01 8.0307709736483D+00 -1.4478733679588D+01 3.0550716110011D+00 6.9115317852350D+01 -1.2344383241873D+02
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70 6.9000000000000D-01 7.8861478578124D+00 -1.4444747973857D+01 3.7399718495920D+00 6.7856740925563D+01 -1.2823713545740D+02
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71 7.0000000000000D-01 7.7418986323031D+00 -1.4403976984834D+01 4.4120501114539D+00 6.6551269848928D+01 -1.3282203871160D+02
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72 7.1000000000000D-01 7.5980905011258D+00 -1.4356551242108D+01 5.0708479359439D+00 6.5201006732598D+01 -1.3719497967310D+02
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73 7.2000000000000D-01 7.4547893404189D+00 -1.4302605754189D+01 5.7159280556672D+00 6.3808087513142D+01 -1.4135275536794D+02
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74 7.3000000000000D-01 7.3120596547297D+00 -1.4242279794946D+01 6.3468747167151D+00 6.2374678353547D+01 -1.4529252560390D+02
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75 7.4000000000000D-01 7.1699645354411D+00 -1.4175716687021D+01 6.9632939628692D+00 6.0902972016988D+01 -1.4901179803345D+02
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76 7.5000000000000D-01 7.0285656213786D+00 -1.4103063582580D+01 7.5648138836043D+00 5.9395184338674D+01 -1.5250851653164D+02
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77 7.6000000000000D-01 6.8879230616202D+00 -1.4024471241769D+01 8.1510848261528D+00 5.7853550036043D+01 -1.5578070532002D+02
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78 7.7000000000000D-01 6.7480954805333D+00 -1.3940093809230D+01 8.7217795691639D+00 5.6280321916877D+01 -1.5882744782385D+02
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79 7.8000000000000D-01 6.6091399450537D+00 -1.3850088589028D+01 9.2765934764341D+00 5.4677757223253D+01 -1.6164732495028D+02
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80 7.9000000000000D-01 6.4711119342213D+00 -1.3754615818398D+01 9.8152445237869D+00 5.3048136213933D+01 -1.6423898086938D+02
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81 8.0000000000000D-01 6.3340653109845D+00 -1.3653838440621D+01 1.0337473596045D+01 5.1393733615859D+01 -1.6660386313857D+02
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82 8.1000000000000D-01 6.1980522962774D+00 -1.3547921877274D+01 1.0843044156386D+01 4.9716819031563D+01 -1.6874071808824D+02
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83 8.2000000000000D-01 6.0631234453751D+00 -1.3437033800547D+01 1.1331742558106D+01 4.8019678888747D+01 -1.7064967896986D+02
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84 8.3000000000000D-01 5.9293276265268D+00 -1.3321343905585D+01 1.1803377873648D+01 4.6304580126306D+01 -1.7233228748903D+02
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85 8.4000000000000D-01 5.7967120018618D+00 -1.3201023683402D+01 1.2257781843139D+01 4.4573785775016D+01 -1.7378908750537D+02
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86 8.5000000000000D-01 5.6653220105632D+00 -1.3076246194680D+01 1.2694808773177D+01 4.2829546128886D+01 -1.7502158234450D+02
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87 8.6000000000000D-01 5.5352013542968D+00 -1.2947185844755D+01 1.3114335400479D+01 4.1074096302452D+01 -1.7603143333496D+02
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88 8.7000000000000D-01 5.4063919848837D+00 -1.2814018160137D+01 1.3516260723219D+01 3.9309652959691D+01 -1.7682064939027D+02
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89 8.8000000000000D-01 5.2789340941984D+00 -1.2676919566866D+01 1.3900505801082D+01 3.7538411197308D+01 -1.7739149887465D+02
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90 8.9000000000000D-01 5.1528661062730D+00 -1.2536067171029D+01 1.4267013524449D+01 3.5762541819199D+01 -1.7774672566484D+02
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91 9.0000000000000D-01 5.0282246715837D+00 -1.2391638541704D+01 1.4615748355213D+01 3.3984186514313D+01 -1.7788901192495D+02
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92 9.1000000000000D-01 4.9050446634948D+00 -1.2243811496954D+01 1.4946696022887D+01 3.2205460643288D+01 -1.7782154849133D+02
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93 9.2000000000000D-01 4.7833591768302D+00 -1.2092763891766D+01 1.5259863262535D+01 3.0428442260662D+01 -1.7754813392457D+02
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94 9.3000000000000D-01 4.6631995285405D+00 -1.1938673411074D+01 1.5555277371919D+01 2.8655173011754D+01 -1.7707220494376D+02
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95 9.4000000000000D-01 4.5445952604326D+00 -1.1781717365140D+01 1.5832985914110D+01 2.6887660342341D+01 -1.7639758328837D+02
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96 9.5000000000000D-01 4.4275741439231D+00 -1.1622072488778D+01 1.6093056322005D+01 2.5127869041510D+01 -1.7552870913851D+02
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97 9.6000000000000D-01 4.3121621867767D+00 -1.1459914745161D+01 1.6335575437357D+01 2.3377718840796D+01 -1.7447002544266D+02
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98 9.7000000000000D-01 4.1983836417869D+00 -1.1295419133660D+01 1.6560649095400D+01 2.1639086070837D+01 -1.7322607850185D+02
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99 9.8000000000000D-01 4.0862610173560D+00 -1.1128759502320D+01 1.6768401648169D+01 1.9913798394506D+01 -1.7180181019477D+02
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100 9.9000000000000D-01 3.9758150899260D+00 -1.0960108365091D+01 1.6958975480535D+01 1.8203634140951D+01 -1.7020226080246D+02
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101 1.0000000000000D+00 3.8670649182130D+00 -1.0789636724009D+01 1.7132530503846D+01 1.6510319930563D+01 -1.6843269394638D+02
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102 1.0100000000000D+00 3.7600278591937D+00 -1.0617513896549D+01 1.7289243629387D+01 1.4835528900111D+01 -1.6649854195470D+02
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103 1.0200000000000D+00 3.6547195857924D+00 -1.0443907348331D+01 1.7429308225753D+01 1.3180879100443D+01 -1.6440539178961D+02
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104 1.0300000000000D+00 3.5511541062127D+00 -1.0268982531323D+01 1.7552933560157D+01 1.1547931936578D+01 -1.6215898433895D+02
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105 1.0400000000000D+00 3.4493437848600D+00 -1.0092902727712D+01 1.7660344224277D+01 9.9381906736548D+00 -1.5976520308848D+02
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106 1.0500000000000D+00 3.3492993647953D+00 -9.9158288995931D+00 1.7751779546212D+01 8.3530991034857D+00 -1.5723005747992D+02
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107 1.0600000000000D+00 3.2510299916633D+00 -9.7379195445958D+00 1.7827492989508D+01 6.7940403530156D+00 -1.5455966702554D+02
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108 1.0700000000000D+00 3.1545432390334D+00 -9.5593305575829D+00 1.7887751541322D+01 5.2623358538080D+00 -1.5176025166207D+02
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109 1.0800000000000D+00 3.0598451350935D+00 -9.3802150985146D+00 1.7932835090587D+01 3.7592443705719D+00 -1.4883812330587D+02
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110 1.0900000000000D+00 2.9669401906334D+00 -9.2007234665780D+00 1.7963035796945D+01 2.2859611351283D+00 -1.4579967320904D+02
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111 1.1000000000000D+00 2.8758314282558D+00 -9.0210029806714D+00 1.7978657451572D+01 8.4361714084998D-01 -1.4265135490582D+02
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112 1.1100000000000D+00 2.7865204127493D+00 -8.8411978663087D+00 1.7980014832106D+01 -5.6672141049615D-01 -1.3939967203217D+02
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113 1.1200000000000D+00 2.6990072825617D+00 -8.6614491490034D+00 1.7967433052273D+01 -1.9440535658555D+00 -1.3605116933605D+02
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114 1.1300000000000D+00 2.6132907823053D+00 -8.4818945541763D+00 1.7941246907512D+01 -3.2874439823174D+00 -1.3261242237359D+02
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115 1.1400000000000D+00 2.5293682962310D+00 -8.3026684136240D+00 1.7901800217657D+01 -4.5960231748981D+00 -1.2909002438973D+02
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118 1.1700000000000D+00 2.2883190878872D+00 -7.7682513514495D+00 1.7707456594983D+01 -8.3051876165535D+00 -1.1808683114026D+02
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119 1.1800000000000D+00 2.2115205141076D+00 -7.5916115687369D+00 1.7618563337309D+01 -9.4671451551483D+00 -1.1429566146105D+02
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120 1.1900000000000D+00 2.1364837014163D+00 -7.4159181824142D+00 1.7518240937204D+01 -1.0590931358950D+01 -1.1045364412595D+02
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121 1.2000000000000D+00 2.0631986207749D+00 -7.2412835671341D+00 1.7406873542598D+01 -1.1676070062159D+01 -1.0656723184472D+02
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122 1.2100000000000D+00 1.9916541386824D+00 -7.0678162333346D+00 1.7284849741476D+01 -1.2722149329307D+01 -1.0264281676937D+02
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123 1.2200000000000D+00 1.9218380560289D+00 -6.8956207860391D+00 1.7152561922624D+01 -1.3728820807591D+01 -9.8686721520802D+01
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127 1.2600000000000D+00 1.6595786467513D+00 -6.2215114970216D+00 1.6528716103714D+01 -1.7356642777638D+01 -8.2669013583088D+01
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128 1.2700000000000D+00 1.5981870406910D+00 -6.0571057786427D+00 1.6351083276672D+01 -1.8163217883655D+01 -7.8646246250410D+01
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129 1.2800000000000D+00 1.5384304774198D+00 -5.8945160469322D+00 1.6165585789419D+01 -1.8929581934603D+01 -7.4627743929584D+01
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130 1.2900000000000D+00 1.4802904105375D+00 -5.7338189388846D+00 1.5972625445689D+01 -1.9655805594577D+01 -7.0619086849056D+01
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131 1.3000000000000D+00 1.4237475473503D+00 -5.5750870779147D+00 1.5772603065793D+01 -2.0342014645445D+01 -6.6625716550155D+01
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132 1.3100000000000D+00 1.3687818889479D+00 -5.4183890864240D+00 1.5565917942606D+01 -2.0988388560513D+01 -6.2652930441081D+01
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133 1.3200000000000D+00 1.3153727701287D+00 -5.2637896037358D+00 1.5352967311854D+01 -2.1595159045368D+01 -5.8705875861629D+01
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134 1.3300000000000D+00 1.2634988991184D+00 -5.1113493092528D+00 1.5134145837429D+01 -2.2162608506518D+01 -5.4789544115525D+01
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135 1.3400000000000D+00 1.2131383970336D+00 -4.9611249506841D+00 1.4909845112239D+01 -2.2691068452684D+01 -5.0908763781120D+01
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136 1.3500000000000D+00 1.1642688370353D+00 -4.8131693771834D+00 1.4680453175463D+01 -2.3180917845251D+01 -4.7068195983721D+01
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137 1.3600000000000D+00 1.1168672831304D+00 -4.6675315772304D+00 1.4446354046481D+01 -2.3632581400715D+01 -4.3272330059121D+01
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138 1.3700000000000D+00 1.0709103285693D+00 -4.5242567210873D+00 1.4207927275931D+01 -2.4046527853614D+01 -3.9525479536682D+01
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139 1.3800000000000D+00 1.0263741337970D+00 -4.3833862076589D+00 1.3965547514404D+01 -2.4423268178827D+01 -3.5831778362452D+01
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140 1.3900000000000D+00 9.8323446391557D-01 -4.2449577155736D+00 1.3719584099104D+01 -2.4763353778073D+01 -3.2195177460731D+01
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141 1.4000000000000D+00 9.4146672561398D-01 -4.1090052583089D+00 1.3470400658758D+01 -2.5067374632968D+01 -2.8619441350338D+01
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142 1.4100000000000D+00 9.0104600352777D-01 -3.9755592431736D+00 1.3218354737176D+01 -2.5335957429029D+01 -2.5108145509199D+01
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143 1.4200000000000D+00 8.6194709599112D-01 -3.8446465339607D+00 1.2963797435717D+01 -2.5569763650925D+01 -2.1664674572543D+01
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144 1.4300000000000D+00 8.2414455014303D-01 -3.7162905170803D+00 1.2707073074868D+01 -2.5769487668810D+01 -1.8292220824929D+01
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145 1.4400000000000D+00 7.8761269635813D-01 -3.5905111709796D+00 1.2448518875030D+01 -2.5935854811519D+01 -1.4993783186992D+01
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146 1.4500000000000D+00 7.5232568196494D-01 -3.4673251386602D+00 1.2188464656609D+01 -2.6069619423300D+01 -1.1772165789838D+01
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147 1.4600000000000D+00 7.1825750422624D-01 -3.3467458030960D+00 1.1927232559594D+01 -2.6171562913517D+01 -8.6299772695835D+00
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148 1.4700000000000D+00 6.8538204255109D-01 -3.2287833653585D+00 1.1665136782720D+01 -2.6242491799055D+01 -5.5696307319222D+00
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149 1.4800000000000D+00 6.5367308991156D-01 -3.1134449252511D+00 1.1402483342168D+01 -2.6283235752340D+01 -2.5933442032586D+00
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150 1.4900000000000D+00 6.2310438344443D-01 -3.0007345642613D+00 1.1139569849707D+01 -2.6294645654501D+01 2.9685826139240D-01
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151 1.5000000000000D+00 5.9364963420838D-01 -2.8906534306314D+00 1.0876685310334D+01 -2.6277591659647D+01 3.0991458532655D+00
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152 1.5100000000000D+00 5.6528255608515D-01 -2.7831998263596D+00 1.0614109939174D+01 -2.6232961271135D+01 5.8118798318523D+00
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153 1.5200000000000D+00 5.3797689379798D-01 -2.6783692959325D+00 1.0352114997571D+01 -2.6161657424076D+01 8.4336120454064D+00
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154 1.5300000000000D+00 5.1170645003754D-01 -2.5761547166031D+00 1.0090962648210D+01 -2.6064596590375D+01 1.0963082946490D+01
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155 1.5400000000000D+00 4.8644511167691D-01 -2.4765463900243D+00 9.8309058292201D+00 -2.5942706907168D+01 1.3399218429233D+01
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156 1.5500000000000D+00 4.6216687506397D-01 -2.3795321350456D+00 9.5721881467495D+00 -2.5796926333056D+01 1.5741127175063D+01
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157 1.5600000000000D+00 4.3884587038258D-01 -2.2850973814945D+00 9.3150437857620D+00 -2.5628200840598D+01 1.7988098229969D+01
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158 1.5700000000000D+00 4.1645638506838D-01 -2.1932252647556D+00 9.0596974389545D+00 -2.5437482625679D+01 2.0139597779112D+01
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|
|
549 5.4800000000000D+00 1.2945986139756D-02 1.2946120032609D-02 1.0083418387910D-10
|
|
550 5.4900000000000D+00 1.2836077036631D-02 1.2836208269262D-02 9.5472302553338D-11
|
|
551 5.5000000000000D+00 1.2726942898693D-02 1.2727071513768D-02 9.0395973199866D-11
|
|
552 5.5100000000000D+00 1.2618580279877D-02 1.2618706319418D-02 8.5589964348105D-11
|
|
553 5.5200000000000D+00 1.2510985738469D-02 1.2511109243867D-02 8.1039857427103D-11
|
|
554 5.5300000000000D+00 1.2404155836483D-02 1.2404276848508D-02 7.6731999027422D-11
|
|
555 5.5400000000000D+00 1.2298087139067D-02 1.2298205697874D-02 7.2653452268642D-11
|
|
556 5.5500000000000D+00 1.2192776214149D-02 1.2192892359294D-02 6.8792011919320D-11
|
|
557 5.5600000000000D+00 1.2088219631711D-02 1.2088333402155D-02 6.5136104298583D-11
|
|
558 5.5700000000000D+00 1.1984413963389D-02 1.1984525397510D-02 6.1674773195902D-11
|
|
559 5.5800000000000D+00 1.1881355782023D-02 1.1881464917625D-02 5.8397646742847D-11
|
|
560 5.5900000000000D+00 1.1779041661243D-02 1.1779148535563D-02 5.5294906148268D-11
|
|
561 5.6000000000000D+00 1.1677468175043D-02 1.1677572824763D-02 5.2357245910238D-11
|
|
562 5.6100000000000D+00 1.1576631897513D-02 1.1576734358766D-02 4.9575869477562D-11
|
|
563 5.6200000000000D+00 1.1476529402494D-02 1.1476629710873D-02 4.6942459186348D-11
|
|
564 5.6300000000000D+00 1.1377157263196D-02 1.1377255453764D-02 4.4449132367579D-11
|
|
565 5.6400000000000D+00 1.1278512051951D-02 1.1278608159246D-02 4.2088426531189D-11
|
|
566 5.6500000000000D+00 1.1180590339957D-02 1.1180684398002D-02 3.9853276858661D-11
|
|
567 5.6600000000000D+00 1.1083388697041D-02 1.1083480739353D-02 3.7736994963420D-11
|
|
568 5.6700000000000D+00 1.0986903691398D-02 1.0986993750994D-02 3.5733237105272D-11
|
|
569 5.6800000000000D+00 1.0891131889566D-02 1.0891219998969D-02 3.3836019809675D-11
|
|
570 5.6900000000000D+00 1.0796069856120D-02 1.0796156047369D-02 3.2039673174412D-11
|
|
571 5.7000000000000D+00 1.0701714153541D-02 1.0701798458199D-02 3.0338826883260D-11
|
|
572 5.7100000000000D+00 1.0608061342105D-02 1.0608143791263D-02 2.8728396643620D-11
|
|
573 5.7200000000000D+00 1.0515107979772D-02 1.0515188604059D-02 2.7203568886858D-11
|
|
574 5.7300000000000D+00 1.0422850622101D-02 1.0422929451687D-02 2.5759786070929D-11
|
|
575 5.7400000000000D+00 1.0331285822117D-02 1.0331362886726D-02 2.4392723493517D-11
|
|
576 5.7500000000000D+00 1.0240410130456D-02 1.0240485459367D-02 2.3098308483789D-11
|
|
577 5.7600000000000D+00 1.0150220095129D-02 1.0150293717185D-02 2.1872675559554D-11
|
|
578 5.7700000000000D+00 1.0060712261567D-02 1.0060784205183D-02 2.0712165028545D-11
|
|
579 5.7800000000000D+00 9.9718831726174D-03 9.9719534657810D-03 1.9613311962780D-11
|
|
580 5.7900000000000D+00 9.8837293685500D-03 9.8837980388342D-03 1.8572835792775D-11
|
|
581 5.8000000000000D+00 9.7962473870770D-03 9.7963144616431D-03 1.7587629289296D-11
|
|
582 5.8100000000000D+00 9.7094337633686D-03 9.7094992689726D-03 1.6654746296508D-11
|
|
583 5.8200000000000D+00 9.6232850302388D-03 9.6233489932374D-03 1.5771410655167D-11
|
|
584 5.8300000000000D+00 9.5377977180578D-03 9.5378601644144D-03 1.4934987597323D-11
|
|
585 5.8400000000000D+00 9.4529683548792D-03 9.4530293101695D-03 1.4142982520855D-11
|
|
586 5.8500000000000D+00 9.3687934665293D-03 9.3688529559468D-03 1.3393033486074D-11
|
|
587 5.8600000000000D+00 9.2852695767066D-03 9.2853276250684D-03 1.2682904134475D-11
|
|
588 5.8700000000000D+00 9.2023932070804D-03 9.2024498388325D-03 1.2010475868891D-11
|
|
589 5.8800000000000D+00 9.1201608773989D-03 9.1202161166218D-03 1.1373740346671D-11
|
|
590 5.8900000000000D+00 9.0385691057481D-03 9.0386229761616D-03 1.0770805064107D-11
|
|
591 5.9000000000000D+00 8.9576144085367D-03 8.9576669335055D-03 1.0199873680383D-11
|
|
592 5.9100000000000D+00 8.8772933006971D-03 8.8773445032356D-03 9.6592453518003D-12
|
|
593 5.9200000000000D+00 8.7976022958422D-03 8.7976521986199D-03 9.1473096226334D-12
|
|
594 5.9300000000000D+00 8.7185379064306D-03 8.7185865317768D-03 8.6625416035506D-12
|
|
595 5.9400000000000D+00 8.6400966439357D-03 8.6401440138443D-03 8.2034967672061D-12
|
|
596 5.9500000000000D+00 8.5622750190171D-03 8.5623211551509D-03 7.7688050099105D-12
|
|
597 5.9600000000000D+00 8.4850695417586D-03 8.4851144654557D-03 7.3571762315284D-12
|
|
598 5.9700000000000D+00 8.4084767218027D-03 8.4085204540806D-03 6.9673854275054D-12
|
|
599 5.9800000000000D+00 8.3324930685692D-03 8.3325356301289D-03 6.5982726756613D-12
|
|
600 5.9900000000000D+00 8.2571150914597D-03 8.2571565026906D-03 6.2487396554221D-12
|
|
<INPUT>
|
|
#
|
|
#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
#scalar-relativistic version 3.2.3 08/16/2016
|
|
#
|
|
#While it is not required under the terms of the GNU GPL, it is
|
|
#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
|
|
#in any publication utilizing these pseudopotentials.
|
|
#
|
|
# ATOM AND REFERENCE CONFIGURATION
|
|
# atsym z nc nv iexc psfile
|
|
Ba 56.00 9 3 4 psp8
|
|
#
|
|
# n l f
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 6.00
|
|
3 0 2.00
|
|
3 1 6.00
|
|
3 2 10.00
|
|
4 0 2.00
|
|
4 1 6.00
|
|
4 2 10.00
|
|
5 0 2.00
|
|
5 1 6.00
|
|
6 0 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 2.15000 -1.23752 4 7 5.20000
|
|
1 1.90000 -0.68855 4 8 6.60000
|
|
2 2.15000 -0.00000 4 9 6.60000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.90000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 1.11882
|
|
1 2 2.50000
|
|
2 2 3.00000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 5.00000 1.25000
|
|
#
|
|
# LOG DERIVATIVE ANALYSIS
|
|
# epsh1, epsh2, depsh
|
|
-12.00 12.00 0.02
|
|
#
|
|
# OUTPUT GRID
|
|
# rlmax, drl
|
|
6.00 0.01
|
|
#
|
|
# TEST CONFIGURATIONS
|
|
# ncnf
|
|
0
|
|
# nvcnf
|
|
# n l f
|
|
</INPUT>
|