mirror of https://github.com/abinit/abinit.git
2461 lines
146 KiB
Plaintext
2461 lines
146 KiB
Plaintext
He ONCVPSP-3.2.3.1 r_core= 1.26476 1.13601
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2.0000 2.0000 170510 zatom,zion,pspd
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8 11 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg
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2 1 0 0 0 nproj
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1 1 extension_switch
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0 -3.5155909164765D+00 -8.0226217090410D-01
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1 0.0000000000000D+00 -2.3202472165806D-09 7.0698973897443D-09
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514 5.1300000000000D+00 0.0000000000000D+00
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515 5.1400000000000D+00 0.0000000000000D+00
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516 5.1500000000000D+00 0.0000000000000D+00
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517 5.1600000000000D+00 0.0000000000000D+00
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518 5.1700000000000D+00 0.0000000000000D+00
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519 5.1800000000000D+00 0.0000000000000D+00
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520 5.1900000000000D+00 0.0000000000000D+00
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521 5.2000000000000D+00 0.0000000000000D+00
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522 5.2100000000000D+00 0.0000000000000D+00
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523 5.2200000000000D+00 0.0000000000000D+00
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524 5.2300000000000D+00 0.0000000000000D+00
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525 5.2400000000000D+00 0.0000000000000D+00
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526 5.2500000000000D+00 0.0000000000000D+00
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527 5.2600000000000D+00 0.0000000000000D+00
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528 5.2700000000000D+00 0.0000000000000D+00
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529 5.2800000000000D+00 0.0000000000000D+00
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530 5.2900000000000D+00 0.0000000000000D+00
|
|
531 5.3000000000000D+00 0.0000000000000D+00
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532 5.3100000000000D+00 0.0000000000000D+00
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533 5.3200000000000D+00 0.0000000000000D+00
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534 5.3300000000000D+00 0.0000000000000D+00
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535 5.3400000000000D+00 0.0000000000000D+00
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536 5.3500000000000D+00 0.0000000000000D+00
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537 5.3600000000000D+00 0.0000000000000D+00
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538 5.3700000000000D+00 0.0000000000000D+00
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539 5.3800000000000D+00 0.0000000000000D+00
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540 5.3900000000000D+00 0.0000000000000D+00
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541 5.4000000000000D+00 0.0000000000000D+00
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542 5.4100000000000D+00 0.0000000000000D+00
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543 5.4200000000000D+00 0.0000000000000D+00
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544 5.4300000000000D+00 0.0000000000000D+00
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545 5.4400000000000D+00 0.0000000000000D+00
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546 5.4500000000000D+00 0.0000000000000D+00
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547 5.4600000000000D+00 0.0000000000000D+00
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548 5.4700000000000D+00 0.0000000000000D+00
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549 5.4800000000000D+00 0.0000000000000D+00
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550 5.4900000000000D+00 0.0000000000000D+00
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551 5.5000000000000D+00 0.0000000000000D+00
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552 5.5100000000000D+00 0.0000000000000D+00
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553 5.5200000000000D+00 0.0000000000000D+00
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554 5.5300000000000D+00 0.0000000000000D+00
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555 5.5400000000000D+00 0.0000000000000D+00
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|
556 5.5500000000000D+00 0.0000000000000D+00
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557 5.5600000000000D+00 0.0000000000000D+00
|
|
558 5.5700000000000D+00 0.0000000000000D+00
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|
559 5.5800000000000D+00 0.0000000000000D+00
|
|
560 5.5900000000000D+00 0.0000000000000D+00
|
|
561 5.6000000000000D+00 0.0000000000000D+00
|
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562 5.6100000000000D+00 0.0000000000000D+00
|
|
563 5.6200000000000D+00 0.0000000000000D+00
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|
564 5.6300000000000D+00 0.0000000000000D+00
|
|
565 5.6400000000000D+00 0.0000000000000D+00
|
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566 5.6500000000000D+00 0.0000000000000D+00
|
|
567 5.6600000000000D+00 0.0000000000000D+00
|
|
568 5.6700000000000D+00 0.0000000000000D+00
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569 5.6800000000000D+00 0.0000000000000D+00
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570 5.6900000000000D+00 0.0000000000000D+00
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571 5.7000000000000D+00 0.0000000000000D+00
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572 5.7100000000000D+00 0.0000000000000D+00
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573 5.7200000000000D+00 0.0000000000000D+00
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574 5.7300000000000D+00 0.0000000000000D+00
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|
575 5.7400000000000D+00 0.0000000000000D+00
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576 5.7500000000000D+00 0.0000000000000D+00
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577 5.7600000000000D+00 0.0000000000000D+00
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|
578 5.7700000000000D+00 0.0000000000000D+00
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579 5.7800000000000D+00 0.0000000000000D+00
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580 5.7900000000000D+00 0.0000000000000D+00
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581 5.8000000000000D+00 0.0000000000000D+00
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582 5.8100000000000D+00 0.0000000000000D+00
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|
583 5.8200000000000D+00 0.0000000000000D+00
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584 5.8300000000000D+00 0.0000000000000D+00
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|
585 5.8400000000000D+00 0.0000000000000D+00
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586 5.8500000000000D+00 0.0000000000000D+00
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|
587 5.8600000000000D+00 0.0000000000000D+00
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|
588 5.8700000000000D+00 0.0000000000000D+00
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589 5.8800000000000D+00 0.0000000000000D+00
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|
590 5.8900000000000D+00 0.0000000000000D+00
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591 5.9000000000000D+00 0.0000000000000D+00
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|
592 5.9100000000000D+00 0.0000000000000D+00
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593 5.9200000000000D+00 0.0000000000000D+00
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594 5.9300000000000D+00 0.0000000000000D+00
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|
595 5.9400000000000D+00 0.0000000000000D+00
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596 5.9500000000000D+00 0.0000000000000D+00
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|
597 5.9600000000000D+00 0.0000000000000D+00
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|
598 5.9700000000000D+00 0.0000000000000D+00
|
|
599 5.9800000000000D+00 0.0000000000000D+00
|
|
600 5.9900000000000D+00 0.0000000000000D+00
|
|
4
|
|
1 0.0000000000000D+00 -4.4264849375564D+00
|
|
2 1.0000000000000D-02 -4.4258045402854D+00
|
|
3 2.0000000000000D-02 -4.4237664876286D+00
|
|
4 3.0000000000000D-02 -4.4203802083416D+00
|
|
5 4.0000000000000D-02 -4.4156611805107D+00
|
|
6 5.0000000000000D-02 -4.4096306062758D+00
|
|
7 6.0000000000000D-02 -4.4023149707956D+00
|
|
8 7.0000000000000D-02 -4.3937455077149D+00
|
|
9 8.0000000000000D-02 -4.3839575933928D+00
|
|
10 9.0000000000000D-02 -4.3729900932927D+00
|
|
11 1.0000000000000D-01 -4.3608846844924D+00
|
|
12 1.1000000000000D-01 -4.3476851770356D+00
|
|
13 1.2000000000000D-01 -4.3334368549675D+00
|
|
14 1.3000000000000D-01 -4.3181858548330D+00
|
|
15 1.4000000000000D-01 -4.3019785960109D+00
|
|
16 1.5000000000000D-01 -4.2848612733509D+00
|
|
17 1.6000000000000D-01 -4.2668794189667D+00
|
|
18 1.7000000000000D-01 -4.2480775362157D+00
|
|
19 1.8000000000000D-01 -4.2284988059733D+00
|
|
20 1.9000000000000D-01 -4.2081848624512D+00
|
|
21 2.0000000000000D-01 -4.1871756337530D+00
|
|
22 2.1000000000000D-01 -4.1655092409140D+00
|
|
23 2.2000000000000D-01 -4.1432219480873D+00
|
|
24 2.3000000000000D-01 -4.1203481561368D+00
|
|
25 2.4000000000000D-01 -4.0969204318803D+00
|
|
26 2.5000000000000D-01 -4.0729695653768D+00
|
|
27 2.6000000000000D-01 -4.0485246483425D+00
|
|
28 2.7000000000000D-01 -4.0236131673696D+00
|
|
29 2.8000000000000D-01 -3.9982611065105D+00
|
|
30 2.9000000000000D-01 -3.9724930545341D+00
|
|
31 3.0000000000000D-01 -3.9463323131337D+00
|
|
32 3.1000000000000D-01 -3.9198010030468D+00
|
|
33 3.2000000000000D-01 -3.8929201658615D+00
|
|
34 3.3000000000000D-01 -3.8657098598888D+00
|
|
35 3.4000000000000D-01 -3.8381892490918D+00
|
|
36 3.5000000000000D-01 -3.8103766845181D+00
|
|
37 3.6000000000000D-01 -3.7822897780709D+00
|
|
38 3.7000000000000D-01 -3.7539454687806D+00
|
|
39 3.8000000000000D-01 -3.7253600819820D+00
|
|
40 3.9000000000000D-01 -3.6965493819421D+00
|
|
41 4.0000000000000D-01 -3.6675286186528D+00
|
|
42 4.1000000000000D-01 -3.6383125695266D+00
|
|
43 4.2000000000000D-01 -3.6089155767873D+00
|
|
44 4.3000000000000D-01 -3.5793515813329D+00
|
|
45 4.4000000000000D-01 -3.5496341538333D+00
|
|
46 4.5000000000000D-01 -3.5197765237452D+00
|
|
47 4.6000000000000D-01 -3.4897916068836D+00
|
|
48 4.7000000000000D-01 -3.4596920321064D+00
|
|
49 4.8000000000000D-01 -3.4294901675542D+00
|
|
50 4.9000000000000D-01 -3.3991981468329D+00
|
|
51 5.0000000000000D-01 -3.3688278953817D+00
|
|
52 5.1000000000000D-01 -3.3383911572016D+00
|
|
53 5.2000000000000D-01 -3.3078995220082D+00
|
|
54 5.3000000000000D-01 -3.2773644527814D+00
|
|
55 5.4000000000000D-01 -3.2467973135759D+00
|
|
56 5.5000000000000D-01 -3.2162093973956D+00
|
|
57 5.6000000000000D-01 -3.1856119538523D+00
|
|
58 5.7000000000000D-01 -3.1550162162482D+00
|
|
59 5.8000000000000D-01 -3.1244334276848D+00
|
|
60 5.9000000000000D-01 -3.0938748657717D+00
|
|
61 6.0000000000000D-01 -3.0633518654336D+00
|
|
62 6.1000000000000D-01 -3.0328758393780D+00
|
|
63 6.2000000000000D-01 -3.0024582957155D+00
|
|
64 6.3000000000000D-01 -2.9721108522920D+00
|
|
65 6.4000000000000D-01 -2.9418452473193D+00
|
|
66 6.5000000000000D-01 -2.9116733459041D+00
|
|
67 6.6000000000000D-01 -2.8816071421887D+00
|
|
68 6.7000000000000D-01 -2.8516587568287D+00
|
|
69 6.8000000000000D-01 -2.8218404296535D+00
|
|
70 6.9000000000000D-01 -2.7921645074054D+00
|
|
71 7.0000000000000D-01 -2.7626434265552D+00
|
|
72 7.1000000000000D-01 -2.7332896912644D+00
|
|
73 7.2000000000000D-01 -2.7041158466506D+00
|
|
74 7.3000000000000D-01 -2.6751344475896D+00
|
|
75 7.4000000000000D-01 -2.6463580233480D+00
|
|
76 7.5000000000000D-01 -2.6177990384202D+00
|
|
77 7.6000000000000D-01 -2.5894698499675D+00
|
|
78 7.7000000000000D-01 -2.5613826623323D+00
|
|
79 7.8000000000000D-01 -2.5335494790915D+00
|
|
80 7.9000000000000D-01 -2.5059820531700D+00
|
|
81 8.0000000000000D-01 -2.4786918355095D+00
|
|
82 8.1000000000000D-01 -2.4516899228014D+00
|
|
83 8.2000000000000D-01 -2.4249870047680D+00
|
|
84 8.3000000000000D-01 -2.3985933114601D+00
|
|
85 8.4000000000000D-01 -2.3725185609806D+00
|
|
86 8.5000000000000D-01 -2.3467719080274D+00
|
|
87 8.6000000000000D-01 -2.3213618935688D+00
|
|
88 8.7000000000000D-01 -2.2962963959195D+00
|
|
89 8.8000000000000D-01 -2.2715825834074D+00
|
|
90 8.9000000000000D-01 -2.2472268687518D+00
|
|
91 9.0000000000000D-01 -2.2232348652001D+00
|
|
92 9.1000000000000D-01 -2.1996113443719D+00
|
|
93 9.2000000000000D-01 -2.1763601956975D+00
|
|
94 9.3000000000000D-01 -2.1534843872388D+00
|
|
95 9.4000000000000D-01 -2.1309859276049D+00
|
|
96 9.5000000000000D-01 -2.1088658285995D+00
|
|
97 9.6000000000000D-01 -2.0871240681590D+00
|
|
98 9.7000000000000D-01 -2.0657595530894D+00
|
|
99 9.8000000000000D-01 -2.0447700807128D+00
|
|
100 9.9000000000000D-01 -2.0241522990798D+00
|
|
101 1.0000000000000D+00 -2.0039016810337D+00
|
|
102 1.0100000000000D+00 -1.9840124171391D+00
|
|
103 1.0200000000000D+00 -1.9644776400712D+00
|
|
104 1.0300000000000D+00 -1.9452902351193D+00
|
|
105 1.0400000000000D+00 -1.9264435542556D+00
|
|
106 1.0500000000000D+00 -1.9079313987546D+00
|
|
107 1.0600000000000D+00 -1.8897479594028D+00
|
|
108 1.0700000000000D+00 -1.8718877714701D+00
|
|
109 1.0800000000000D+00 -1.8543456615696D+00
|
|
110 1.0900000000000D+00 -1.8371166908298D+00
|
|
111 1.1000000000000D+00 -1.8201960959809D+00
|
|
112 1.1100000000000D+00 -1.8035792285981D+00
|
|
113 1.1200000000000D+00 -1.7872614933199D+00
|
|
114 1.1300000000000D+00 -1.7712382860638D+00
|
|
115 1.1400000000000D+00 -1.7555049336982D+00
|
|
116 1.1500000000000D+00 -1.7400566357038D+00
|
|
117 1.1600000000000D+00 -1.7248884102071D+00
|
|
118 1.1700000000000D+00 -1.7099950464179D+00
|
|
119 1.1800000000000D+00 -1.6953710623701D+00
|
|
120 1.1900000000000D+00 -1.6810106720929D+00
|
|
121 1.2000000000000D+00 -1.6669077627108D+00
|
|
122 1.2100000000000D+00 -1.6530558841963D+00
|
|
123 1.2200000000000D+00 -1.6394482397876D+00
|
|
124 1.2300000000000D+00 -1.6260777049189D+00
|
|
125 1.2400000000000D+00 -1.6129368959518D+00
|
|
126 1.2500000000000D+00 -1.6000181183363D+00
|
|
127 1.2600000000000D+00 -1.5873132596711D+00
|
|
128 1.2700000000000D+00 -1.5748135615992D+00
|
|
129 1.2800000000000D+00 -1.5625108166496D+00
|
|
130 1.2900000000000D+00 -1.5503982961571D+00
|
|
131 1.3000000000000D+00 -1.5384718733132D+00
|
|
132 1.3100000000000D+00 -1.5267277285108D+00
|
|
133 1.3200000000000D+00 -1.5151615065028D+00
|
|
134 1.3300000000000D+00 -1.5037692031242D+00
|
|
135 1.3400000000000D+00 -1.4925469383925D+00
|
|
136 1.3500000000000D+00 -1.4814909308796D+00
|
|
137 1.3600000000000D+00 -1.4705975129230D+00
|
|
138 1.3700000000000D+00 -1.4598631242281D+00
|
|
139 1.3800000000000D+00 -1.4492843075704D+00
|
|
140 1.3900000000000D+00 -1.4388577052256D+00
|
|
141 1.4000000000000D+00 -1.4285800554070D+00
|
|
142 1.4100000000000D+00 -1.4184481888637D+00
|
|
143 1.4200000000000D+00 -1.4084590256217D+00
|
|
144 1.4300000000000D+00 -1.3986095718628D+00
|
|
145 1.4400000000000D+00 -1.3888969169329D+00
|
|
146 1.4500000000000D+00 -1.3793182304741D+00
|
|
147 1.4600000000000D+00 -1.3698707596753D+00
|
|
148 1.4700000000000D+00 -1.3605518266340D+00
|
|
149 1.4800000000000D+00 -1.3513588258259D+00
|
|
150 1.4900000000000D+00 -1.3422892216761D+00
|
|
151 1.5000000000000D+00 -1.3333405462270D+00
|
|
152 1.5100000000000D+00 -1.3245103969001D+00
|
|
153 1.5200000000000D+00 -1.3157964343443D+00
|
|
154 1.5300000000000D+00 -1.3071963803705D+00
|
|
155 1.5400000000000D+00 -1.2987080159653D+00
|
|
156 1.5500000000000D+00 -1.2903291793823D+00
|
|
157 1.5600000000000D+00 -1.2820577643064D+00
|
|
158 1.5700000000000D+00 -1.2738917180883D+00
|
|
159 1.5800000000000D+00 -1.2658290400467D+00
|
|
160 1.5900000000000D+00 -1.2578677798333D+00
|
|
161 1.6000000000000D+00 -1.2500060358605D+00
|
|
162 1.6100000000000D+00 -1.2422419537865D+00
|
|
163 1.6200000000000D+00 -1.2345737250574D+00
|
|
164 1.6300000000000D+00 -1.2269995855026D+00
|
|
165 1.6400000000000D+00 -1.2195178139811D+00
|
|
166 1.6500000000000D+00 -1.2121267310781D+00
|
|
167 1.6600000000000D+00 -1.2048246978478D+00
|
|
168 1.6700000000000D+00 -1.1976101146019D+00
|
|
169 1.6800000000000D+00 -1.1904814197407D+00
|
|
170 1.6900000000000D+00 -1.1834370886268D+00
|
|
171 1.7000000000000D+00 -1.1764756324974D+00
|
|
172 1.7100000000000D+00 -1.1695955974153D+00
|
|
173 1.7200000000000D+00 -1.1627955632569D+00
|
|
174 1.7300000000000D+00 -1.1560741427341D+00
|
|
175 1.7400000000000D+00 -1.1494299804514D+00
|
|
176 1.7500000000000D+00 -1.1428617519945D+00
|
|
177 1.7600000000000D+00 -1.1363681630495D+00
|
|
178 1.7700000000000D+00 -1.1299479485533D+00
|
|
179 1.7800000000000D+00 -1.1235998718713D+00
|
|
180 1.7900000000000D+00 -1.1173227240036D+00
|
|
181 1.8000000000000D+00 -1.1111153228173D+00
|
|
182 1.8100000000000D+00 -1.1049765123039D+00
|
|
183 1.8200000000000D+00 -1.0989051618620D+00
|
|
184 1.8300000000000D+00 -1.0929001656027D+00
|
|
185 1.8400000000000D+00 -1.0869604416781D+00
|
|
186 1.8500000000000D+00 -1.0810849316319D+00
|
|
187 1.8600000000000D+00 -1.0752725997698D+00
|
|
188 1.8700000000000D+00 -1.0695224325514D+00
|
|
189 1.8800000000000D+00 -1.0638334380006D+00
|
|
190 1.8900000000000D+00 -1.0582046451356D+00
|
|
191 1.9000000000000D+00 -1.0526351034158D+00
|
|
192 1.9100000000000D+00 -1.0471238822067D+00
|
|
193 1.9200000000000D+00 -1.0416700702622D+00
|
|
194 1.9300000000000D+00 -1.0362727752211D+00
|
|
195 1.9400000000000D+00 -1.0309311231214D+00
|
|
196 1.9500000000000D+00 -1.0256442579279D+00
|
|
197 1.9600000000000D+00 -1.0204113410750D+00
|
|
198 1.9700000000000D+00 -1.0152315510234D+00
|
|
199 1.9800000000000D+00 -1.0101040828299D+00
|
|
200 1.9900000000000D+00 -1.0050281477308D+00
|
|
201 2.0000000000000D+00 -1.0000029727367D+00
|
|
202 2.0100000000000D+00 -9.9502780024071D-01
|
|
203 2.0200000000000D+00 -9.9010188763752D-01
|
|
204 2.0300000000000D+00 -9.8522450695372D-01
|
|
205 2.0400000000000D+00 -9.8039494448936D-01
|
|
206 2.0500000000000D+00 -9.7561250046967D-01
|
|
207 2.0600000000000D+00 -9.7087648870716D-01
|
|
208 2.0700000000000D+00 -9.6618623627334D-01
|
|
209 2.0800000000000D+00 -9.6154108318006D-01
|
|
210 2.0900000000000D+00 -9.5694038206993D-01
|
|
211 2.1000000000000D+00 -9.5238349791548D-01
|
|
212 2.1100000000000D+00 -9.4786980772715D-01
|
|
213 2.1200000000000D+00 -9.4339870026918D-01
|
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480 4.7900000000000D+00 3.6171492494514D-05 3.6174935819108D-05 0.0000000000000D+00
|
|
481 4.8000000000000D+00 3.5265622743423D-05 3.5268986456294D-05 0.0000000000000D+00
|
|
482 4.8100000000000D+00 3.4382641751942D-05 3.4385927704001D-05 0.0000000000000D+00
|
|
483 4.8200000000000D+00 3.3521965734071D-05 3.3525175732919D-05 0.0000000000000D+00
|
|
484 4.8300000000000D+00 3.2683025961567D-05 3.2686161772518D-05 0.0000000000000D+00
|
|
485 4.8400000000000D+00 3.1865268343084D-05 3.1868331690160D-05 0.0000000000000D+00
|
|
486 4.8500000000000D+00 3.1068153049784D-05 3.1071145616690D-05 0.0000000000000D+00
|
|
487 4.8600000000000D+00 3.0291154145288D-05 3.0294077576361D-05 0.0000000000000D+00
|
|
488 4.8700000000000D+00 2.9533759222990D-05 2.9536615124124D-05 0.0000000000000D+00
|
|
489 4.8800000000000D+00 2.8795469050299D-05 2.8798258989853D-05 0.0000000000000D+00
|
|
490 4.8900000000000D+00 2.8075797250280D-05 2.8078522759963D-05 0.0000000000000D+00
|
|
491 4.9000000000000D+00 2.7374269940821D-05 2.7376932516551D-05 0.0000000000000D+00
|
|
492 4.9100000000000D+00 2.6690425418572D-05 2.6693026521324D-05 0.0000000000000D+00
|
|
493 4.9200000000000D+00 2.6023813842701D-05 2.6026354899322D-05 0.0000000000000D+00
|
|
494 4.9300000000000D+00 2.5373996924099D-05 2.5376479328118D-05 0.0000000000000D+00
|
|
495 4.9400000000000D+00 2.4740547628230D-05 2.4742972740636D-05 0.0000000000000D+00
|
|
496 4.9500000000000D+00 2.4123049895824D-05 2.4125419045834D-05 0.0000000000000D+00
|
|
497 4.9600000000000D+00 2.3521098339453D-05 2.3523412825258D-05 0.0000000000000D+00
|
|
498 4.9700000000000D+00 2.2934297973303D-05 2.2936559062800D-05 0.0000000000000D+00
|
|
499 4.9800000000000D+00 2.2362263943539D-05 2.2364472875039D-05 0.0000000000000D+00
|
|
500 4.9900000000000D+00 2.1804621262328D-05 2.1806779245254D-05 0.0000000000000D+00
|
|
501 5.0000000000000D+00 2.1261004557914D-05 2.1263112773479D-05 0.0000000000000D+00
|
|
502 5.0100000000000D+00 2.0731057832350D-05 2.0733117434217D-05 0.0000000000000D+00
|
|
503 5.0200000000000D+00 2.0214434204624D-05 2.0216446319558D-05 0.0000000000000D+00
|
|
504 5.0300000000000D+00 1.9710795679939D-05 1.9712761408435D-05 0.0000000000000D+00
|
|
505 5.0400000000000D+00 1.9219812919749D-05 1.9221733336648D-05 0.0000000000000D+00
|
|
506 5.0500000000000D+00 1.8741165014534D-05 1.8743041169627D-05 0.0000000000000D+00
|
|
507 5.0600000000000D+00 1.8274539271574D-05 1.8276372190190D-05 0.0000000000000D+00
|
|
508 5.0700000000000D+00 1.7819631007887D-05 1.7821421691465D-05 0.0000000000000D+00
|
|
509 5.0800000000000D+00 1.7376143330699D-05 1.7377892757351D-05 0.0000000000000D+00
|
|
510 5.0900000000000D+00 1.6943786940866D-05 1.6945496065922D-05 0.0000000000000D+00
|
|
511 5.1000000000000D+00 1.6522279936692D-05 1.6523949693233D-05 0.0000000000000D+00
|
|
512 5.1100000000000D+00 1.6111347620261D-05 1.6112978919643D-05 0.0000000000000D+00
|
|
513 5.1200000000000D+00 1.5710722314989D-05 1.5712316047352D-05 0.0000000000000D+00
|
|
514 5.1300000000000D+00 1.5320143191963D-05 1.5321700226726D-05 0.0000000000000D+00
|
|
515 5.1400000000000D+00 1.4939356080069D-05 1.4940877266418D-05 0.0000000000000D+00
|
|
516 5.1500000000000D+00 1.4568113298980D-05 1.4569599466342D-05 0.0000000000000D+00
|
|
517 5.1600000000000D+00 1.4206173491739D-05 1.4207625450242D-05 0.0000000000000D+00
|
|
518 5.1700000000000D+00 1.3853301460204D-05 1.3854720001130D-05 0.0000000000000D+00
|
|
519 5.1800000000000D+00 1.3509268005821D-05 1.3510653902049D-05 0.0000000000000D+00
|
|
520 5.1900000000000D+00 1.3173849787535D-05 1.3175203793969D-05 0.0000000000000D+00
|
|
521 5.2000000000000D+00 1.2846829155242D-05 1.2848152009235D-05 0.0000000000000D+00
|
|
522 5.2100000000000D+00 1.2527994008407D-05 1.2529286430169D-05 0.0000000000000D+00
|
|
523 5.2200000000000D+00 1.2217137653146D-05 1.2218400346145D-05 0.0000000000000D+00
|
|
524 5.2300000000000D+00 1.1914058662955D-05 1.1915292314312D-05 0.0000000000000D+00
|
|
525 5.2400000000000D+00 1.1618560737373D-05 1.1619766018237D-05 0.0000000000000D+00
|
|
526 5.2500000000000D+00 1.1330452589490D-05 1.1331630155421D-05 0.0000000000000D+00
|
|
527 5.2600000000000D+00 1.1049547797647D-05 1.1050698288973D-05 0.0000000000000D+00
|
|
528 5.2700000000000D+00 1.0775664686239D-05 1.0776788728416D-05 0.0000000000000D+00
|
|
529 5.2800000000000D+00 1.0508626203689D-05 1.0509724407646D-05 0.0000000000000D+00
|
|
530 5.2900000000000D+00 1.0248259803613D-05 1.0249332766093D-05 0.0000000000000D+00
|
|
531 5.3000000000000D+00 9.9943973247649D-06 9.9954456286569D-06 0.0000000000000D+00
|
|
532 5.3100000000000D+00 9.7468748906733D-06 9.7478991053339D-06 0.0000000000000D+00
|
|
533 5.3200000000000D+00 9.5055327909200D-06 9.5065334724907D-06 0.0000000000000D+00
|
|
534 5.3300000000000D+00 9.2702153734800D-06 9.2711930651959D-06 0.0000000000000D+00
|
|
535 5.3400000000000D+00 9.0407709420219D-06 9.0417261745124D-06 0.0000000000000D+00
|
|
536 5.3500000000000D+00 8.8170516544046D-06 8.8179849459882D-06 0.0000000000000D+00
|
|
537 5.3600000000000D+00 8.5989134217180D-06 8.5998252786889D-06 0.0000000000000D+00
|
|
538 5.3700000000000D+00 8.3862158154705D-06 8.3871067323799D-06 0.0000000000000D+00
|
|
539 5.3800000000000D+00 8.1788219775965D-06 8.1796924375262D-06 0.0000000000000D+00
|
|
540 5.3900000000000D+00 7.9765985206318D-06 7.9774489954620D-06 0.0000000000000D+00
|
|
541 5.4000000000000D+00 7.7794154419235D-06 7.7802463925938D-06 0.0000000000000D+00
|
|
542 5.4100000000000D+00 7.5871460369043D-06 7.5879579136690D-06 0.0000000000000D+00
|
|
543 5.4200000000000D+00 7.3996668146337D-06 7.4004600573109D-06 0.0000000000000D+00
|
|
544 5.4300000000000D+00 7.2168574108835D-06 7.2176324490979D-06 0.0000000000000D+00
|
|
545 5.4400000000000D+00 7.0386005227033D-06 7.0393577761246D-06 0.0000000000000D+00
|
|
546 5.4500000000000D+00 6.8647818160851D-06 6.8655216946598D-06 0.0000000000000D+00
|
|
547 5.4600000000000D+00 6.6952898538796D-06 6.6960127580571D-06 0.0000000000000D+00
|
|
548 5.4700000000000D+00 6.5300160218570D-06 6.5307223428113D-06 0.0000000000000D+00
|
|
549 5.4800000000000D+00 6.3688544565208D-06 6.3695445763665D-06 0.0000000000000D+00
|
|
550 5.4900000000000D+00 6.2117019727368D-06 6.2123762647396D-06 0.0000000000000D+00
|
|
551 5.5000000000000D+00 6.0584579993894D-06 6.0591168281728D-06 0.0000000000000D+00
|
|
552 5.5100000000000D+00 5.9090245138852D-06 5.9096682356315D-06 0.0000000000000D+00
|
|
553 5.5200000000000D+00 5.7633059713852D-06 5.7639349340320D-06 0.0000000000000D+00
|
|
554 5.5300000000000D+00 5.6212092438596D-06 5.6218237872917D-06 0.0000000000000D+00
|
|
555 5.5400000000000D+00 5.4826435583713D-06 5.4832440146080D-06 0.0000000000000D+00
|
|
556 5.5500000000000D+00 5.3475204369679D-06 5.3481071303463D-06 0.0000000000000D+00
|
|
557 5.5600000000000D+00 5.2157536345981D-06 5.2163268819512D-06 0.0000000000000D+00
|
|
558 5.5700000000000D+00 5.0872590928280D-06 5.0878192036599D-06 0.0000000000000D+00
|
|
559 5.5800000000000D+00 4.9619548746567D-06 4.9625021513130D-06 0.0000000000000D+00
|
|
560 5.5900000000000D+00 4.8397611122013D-06 4.8402958500353D-06 0.0000000000000D+00
|
|
561 5.6000000000000D+00 4.7205999544278D-06 4.7211224419633D-06 0.0000000000000D+00
|
|
562 5.6100000000000D+00 4.6043955157454D-06 4.6049060348353D-06 0.0000000000000D+00
|
|
563 5.6200000000000D+00 4.4910738251348D-06 4.4915726511161D-06 0.0000000000000D+00
|
|
564 5.6300000000000D+00 4.3805627770229D-06 4.3810501788684D-06 0.0000000000000D+00
|
|
565 5.6400000000000D+00 4.2727920904466D-06 4.2732683309125D-06 0.0000000000000D+00
|
|
566 5.6500000000000D+00 4.1676932543182D-06 4.1681585900890D-06 0.0000000000000D+00
|
|
567 5.6600000000000D+00 4.0651994851531D-06 4.0656541669822D-06 0.0000000000000D+00
|
|
568 5.6700000000000D+00 3.9652456830929D-06 3.9656899559405D-06 0.0000000000000D+00
|
|
569 5.6800000000000D+00 3.8677683890721D-06 3.8682024922397D-06 0.0000000000000D+00
|
|
570 5.6900000000000D+00 3.7727057414966D-06 3.7731299087586D-06 0.0000000000000D+00
|
|
571 5.7000000000000D+00 3.6799974388863D-06 3.6804118986179D-06 0.0000000000000D+00
|
|
572 5.7100000000000D+00 3.5895847008744D-06 3.5899896761775D-06 0.0000000000000D+00
|
|
573 5.7200000000000D+00 3.5014102255177D-06 3.5018059343431D-06 0.0000000000000D+00
|
|
574 5.7300000000000D+00 3.4154181534370D-06 3.4158048087036D-06 0.0000000000000D+00
|
|
575 5.7400000000000D+00 3.3315540311620D-06 3.3319318408742D-06 0.0000000000000D+00
|
|
576 5.7500000000000D+00 3.2497647754285D-06 3.2501339427896D-06 0.0000000000000D+00
|
|
577 5.7600000000000D+00 3.1699986364159D-06 3.1703593599397D-06 0.0000000000000D+00
|
|
578 5.7700000000000D+00 3.0922051690682D-06 3.0925576426879D-06 0.0000000000000D+00
|
|
579 5.7800000000000D+00 3.0163351972174D-06 3.0166796103918D-06 0.0000000000000D+00
|
|
580 5.7900000000000D+00 2.9423407799378D-06 2.9426773177550D-06 0.0000000000000D+00
|
|
581 5.8000000000000D+00 2.8701751812396D-06 2.8705040245184D-06 0.0000000000000D+00
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|
582 5.8100000000000D+00 2.7997928395058D-06 2.8001141648946D-06 0.0000000000000D+00
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|
583 5.8200000000000D+00 2.7311493377214D-06 2.7314633177949D-06 0.0000000000000D+00
|
|
584 5.8300000000000D+00 2.6642013724215D-06 2.6645081757749D-06 0.0000000000000D+00
|
|
585 5.8400000000000D+00 2.5989067312130D-06 2.5992065225546D-06 0.0000000000000D+00
|
|
586 5.8500000000000D+00 2.5352242610007D-06 2.5355172012417D-06 0.0000000000000D+00
|
|
587 5.8600000000000D+00 2.4731138409222D-06 2.4734000872650D-06 0.0000000000000D+00
|
|
588 5.8700000000000D+00 2.4125363568810D-06 2.4128160629046D-06 0.0000000000000D+00
|
|
589 5.8800000000000D+00 2.3534536760539D-06 2.3537269917982D-06 0.0000000000000D+00
|
|
590 5.8900000000000D+00 2.2958286220579D-06 2.2960956941057D-06 0.0000000000000D+00
|
|
591 5.9000000000000D+00 2.2396249488765D-06 2.2398859204329D-06 0.0000000000000D+00
|
|
592 5.9100000000000D+00 2.1848073226259D-06 2.1850623335974D-06 0.0000000000000D+00
|
|
593 5.9200000000000D+00 2.1313412945615D-06 2.1315904816319D-06 0.0000000000000D+00
|
|
594 5.9300000000000D+00 2.0791932786197D-06 2.0794367753247D-06 0.0000000000000D+00
|
|
595 5.9400000000000D+00 2.0283305301842D-06 2.0285684669843D-06 0.0000000000000D+00
|
|
596 5.9500000000000D+00 1.9787211248153D-06 1.9789536291670D-06 0.0000000000000D+00
|
|
597 5.9600000000000D+00 1.9303339375282D-06 1.9305611339535D-06 0.0000000000000D+00
|
|
598 5.9700000000000D+00 1.8831386210648D-06 1.8833606312190D-06 0.0000000000000D+00
|
|
599 5.9800000000000D+00 1.8371055903781D-06 1.8373225331160D-06 0.0000000000000D+00
|
|
600 5.9900000000000D+00 1.7922060008355D-06 1.7924179922766D-06 0.0000000000000D+00
|
|
<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
|
|
He 2.00 0 1 4 psp8
|
|
#
|
|
# n l f
|
|
1 0 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
1
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.25000 -0.57931 4 8 9.40000
|
|
1 1.13000 0.05000 4 7 9.40000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.00000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 1.00000
|
|
1 1 1.00000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
0 0.00000 0.00000
|
|
#
|
|
# 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>
|