mirror of https://github.com/abinit/abinit.git
3670 lines
285 KiB
Plaintext
3670 lines
285 KiB
Plaintext
Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
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13.0000 3.0000 170801 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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0 5.1266666015240D+00 7.2829148183275D-01
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1 0.0000000000000D+00 -1.5381641238488D-09 3.4042234239862D-09
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2 1.0000000000000D-02 2.2298172446944D-02 -7.7006378477057D-03
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3 2.0000000000000D-02 4.4482909183018D-02 -1.5144395299697D-02
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4 3.0000000000000D-02 6.6442672063425D-02 -2.2078637797496D-02
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5 4.0000000000000D-02 8.8069689886289D-02 -2.8259160003038D-02
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6 5.0000000000000D-02 1.0926177178924D-01 -3.3454245155018D-02
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476 4.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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480 4.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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482 4.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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483 4.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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484 4.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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485 4.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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488 4.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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489 4.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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499 4.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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501 5.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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502 5.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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503 5.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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505 5.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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507 5.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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509 5.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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511 5.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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517 5.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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524 5.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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525 5.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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527 5.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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528 5.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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529 5.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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530 5.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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532 5.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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533 5.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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534 5.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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535 5.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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536 5.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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537 5.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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538 5.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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539 5.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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540 5.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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541 5.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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542 5.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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543 5.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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544 5.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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545 5.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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546 5.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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547 5.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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548 5.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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549 5.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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550 5.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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551 5.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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552 5.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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553 5.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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554 5.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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555 5.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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556 5.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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557 5.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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558 5.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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559 5.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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560 5.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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561 5.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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562 5.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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564 5.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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565 5.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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566 5.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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567 5.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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569 5.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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570 5.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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574 5.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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575 5.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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576 5.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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577 5.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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578 5.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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580 5.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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582 5.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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583 5.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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585 5.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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586 5.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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587 5.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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588 5.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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589 5.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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590 5.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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591 5.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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592 5.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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593 5.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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594 5.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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595 5.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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596 5.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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597 5.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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598 5.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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599 5.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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600 5.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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2 -4.2396596668455D+00 -1.0398530368647D+00
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1 0.0000000000000D+00 2.7132932053919D-08 1.6208740277052D-08
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2 1.0000000000000D-02 8.3801463628259D-05 5.4091358689395D-05
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3 2.0000000000000D-02 6.6745103931933D-04 4.3099918774054D-04
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4 3.0000000000000D-02 2.2360662392900D-03 1.4449243917635D-03
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5 4.0000000000000D-02 5.2456412756878D-03 3.3930357252577D-03
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7 6.0000000000000D-02 1.7184672232732D-02 1.1147773658474D-02
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8 7.0000000000000D-02 2.6762205869348D-02 1.7394444578874D-02
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9 8.0000000000000D-02 3.9055489051347D-02 2.5442923270082D-02
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10 9.0000000000000D-02 5.4193012528596D-02 3.5398979862506D-02
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11 1.0000000000000D-01 7.2212053439868D-02 4.7315127164919D-02
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12 1.1000000000000D-01 9.3054674990603D-02 6.1188311624749D-02
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13 1.2000000000000D-01 1.1656597499011D-01 7.6958922038158D-02
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14 1.3000000000000D-01 1.4249464502408D-01 9.4511150288495D-02
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15 1.4000000000000D-01 1.7049585235194D-01 1.1367470886028D-01
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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 -4.0920511197344D+00
|
|
2 1.0000000000000D-02 -4.0919713586131D+00
|
|
3 2.0000000000000D-02 -4.0917320317651D+00
|
|
4 3.0000000000000D-02 -4.0913330124277D+00
|
|
5 4.0000000000000D-02 -4.0907740896137D+00
|
|
6 5.0000000000000D-02 -4.0900549690670D+00
|
|
7 6.0000000000000D-02 -4.0891752744640D+00
|
|
8 7.0000000000000D-02 -4.0881345488637D+00
|
|
9 8.0000000000000D-02 -4.0869322564072D+00
|
|
10 9.0000000000000D-02 -4.0855677842251D+00
|
|
11 1.0000000000000D-01 -4.0840404445135D+00
|
|
12 1.1000000000000D-01 -4.0823494767293D+00
|
|
13 1.2000000000000D-01 -4.0804940498583D+00
|
|
14 1.3000000000000D-01 -4.0784732647086D+00
|
|
15 1.4000000000000D-01 -4.0762861561793D+00
|
|
16 1.5000000000000D-01 -4.0739316954648D+00
|
|
17 1.6000000000000D-01 -4.0714087921502D+00
|
|
18 1.7000000000000D-01 -4.0687162961662D+00
|
|
19 1.8000000000000D-01 -4.0658529995778D+00
|
|
20 1.9000000000000D-01 -4.0628176381802D+00
|
|
21 2.0000000000000D-01 -4.0596088929009D+00
|
|
22 2.1000000000000D-01 -4.0562253909927D+00
|
|
23 2.2000000000000D-01 -4.0526657070355D+00
|
|
24 2.3000000000000D-01 -4.0489283637544D+00
|
|
25 2.4000000000000D-01 -4.0450118326815D+00
|
|
26 2.5000000000000D-01 -4.0409145346909D+00
|
|
27 2.6000000000000D-01 -4.0366348404478D+00
|
|
28 2.7000000000000D-01 -4.0321710708111D+00
|
|
29 2.8000000000000D-01 -4.0275214972437D+00
|
|
30 2.9000000000000D-01 -4.0226843422764D+00
|
|
31 3.0000000000000D-01 -4.0176577800807D+00
|
|
32 3.1000000000000D-01 -4.0124399372014D+00
|
|
33 3.2000000000000D-01 -4.0070288934987D+00
|
|
34 3.3000000000000D-01 -4.0014226833457D+00
|
|
35 3.4000000000000D-01 -3.9956192971209D+00
|
|
36 3.5000000000000D-01 -3.9896166830307D+00
|
|
37 3.6000000000000D-01 -3.9834127492890D+00
|
|
38 3.7000000000000D-01 -3.9770053666698D+00
|
|
39 3.8000000000000D-01 -3.9703923714381D+00
|
|
40 3.9000000000000D-01 -3.9635715686624D+00
|
|
41 4.0000000000000D-01 -3.9565407358949D+00
|
|
42 4.1000000000000D-01 -3.9492976271913D+00
|
|
43 4.2000000000000D-01 -3.9418399774482D+00
|
|
44 4.3000000000000D-01 -3.9341655070086D+00
|
|
45 4.4000000000000D-01 -3.9262719264915D+00
|
|
46 4.5000000000000D-01 -3.9181569417889D+00
|
|
47 4.6000000000000D-01 -3.9098182591648D+00
|
|
48 4.7000000000000D-01 -3.9012535903991D+00
|
|
49 4.8000000000000D-01 -3.8924606578970D+00
|
|
50 4.9000000000000D-01 -3.8834371997091D+00
|
|
51 5.0000000000000D-01 -3.8741809743800D+00
|
|
52 5.1000000000000D-01 -3.8646897655767D+00
|
|
53 5.2000000000000D-01 -3.8549613864225D+00
|
|
54 5.3000000000000D-01 -3.8449936835027D+00
|
|
55 5.4000000000000D-01 -3.8347845404777D+00
|
|
56 5.5000000000000D-01 -3.8243318812908D+00
|
|
57 5.6000000000000D-01 -3.8136336729352D+00
|
|
58 5.7000000000000D-01 -3.8026879277817D+00
|
|
59 5.8000000000000D-01 -3.7914927054632D+00
|
|
60 5.9000000000000D-01 -3.7800461143466D+00
|
|
61 6.0000000000000D-01 -3.7683463126193D+00
|
|
62 6.1000000000000D-01 -3.7563915090377D+00
|
|
63 6.2000000000000D-01 -3.7441799634115D+00
|
|
64 6.3000000000000D-01 -3.7317099868869D+00
|
|
65 6.4000000000000D-01 -3.7189799421262D+00
|
|
66 6.5000000000000D-01 -3.7059882434786D+00
|
|
67 6.6000000000000D-01 -3.6927333572487D+00
|
|
68 6.7000000000000D-01 -3.6792138021787D+00
|
|
69 6.8000000000000D-01 -3.6654281502600D+00
|
|
70 6.9000000000000D-01 -3.6513750279919D+00
|
|
71 7.0000000000000D-01 -3.6370531182109D+00
|
|
72 7.1000000000000D-01 -3.6224611625943D+00
|
|
73 7.2000000000000D-01 -3.6075979649584D+00
|
|
74 7.3000000000000D-01 -3.5924623954447D+00
|
|
75 7.4000000000000D-01 -3.5770533956764D+00
|
|
76 7.5000000000000D-01 -3.5613699849737D+00
|
|
77 7.6000000000000D-01 -3.5454112676840D+00
|
|
78 7.7000000000000D-01 -3.5291764416598D+00
|
|
79 7.8000000000000D-01 -3.5126648079354D+00
|
|
80 7.9000000000000D-01 -3.4958757815945D+00
|
|
81 8.0000000000000D-01 -3.4788089038292D+00
|
|
82 8.1000000000000D-01 -3.4614638551568D+00
|
|
83 8.2000000000000D-01 -3.4438404697674D+00
|
|
84 8.3000000000000D-01 -3.4259387509246D+00
|
|
85 8.4000000000000D-01 -3.4077588873489D+00
|
|
86 8.5000000000000D-01 -3.3893012704963D+00
|
|
87 8.6000000000000D-01 -3.3705665126264D+00
|
|
88 8.7000000000000D-01 -3.3515554655384D+00
|
|
89 8.8000000000000D-01 -3.3322692398432D+00
|
|
90 8.9000000000000D-01 -3.3127092246551D+00
|
|
91 9.0000000000000D-01 -3.2928771075510D+00
|
|
92 9.1000000000000D-01 -3.2727748946163D+00
|
|
93 9.2000000000000D-01 -3.2524049304979D+00
|
|
94 9.3000000000000D-01 -3.2317699182700D+00
|
|
95 9.4000000000000D-01 -3.2108729389051D+00
|
|
96 9.5000000000000D-01 -3.1897174703836D+00
|
|
97 9.6000000000000D-01 -3.1683074060620D+00
|
|
98 9.7000000000000D-01 -3.1466470723899D+00
|
|
99 9.8000000000000D-01 -3.1247412456947D+00
|
|
100 9.9000000000000D-01 -3.1025951680130D+00
|
|
101 1.0000000000000D+00 -3.0802145618403D+00
|
|
102 1.0100000000000D+00 -3.0576056437181D+00
|
|
103 1.0200000000000D+00 -3.0347751366068D+00
|
|
104 1.0300000000000D+00 -3.0117302809817D+00
|
|
105 1.0400000000000D+00 -2.9884788446480D+00
|
|
106 1.0500000000000D+00 -2.9650291312555D+00
|
|
107 1.0600000000000D+00 -2.9413899875312D+00
|
|
108 1.0700000000000D+00 -2.9175708092734D+00
|
|
109 1.0800000000000D+00 -2.8935815461662D+00
|
|
110 1.0900000000000D+00 -2.8694327054879D+00
|
|
111 1.1000000000000D+00 -2.8451353548255D+00
|
|
112 1.1100000000000D+00 -2.8207011239072D+00
|
|
113 1.1200000000000D+00 -2.7961422056925D+00
|
|
114 1.1300000000000D+00 -2.7714713568783D+00
|
|
115 1.1400000000000D+00 -2.7467018979889D+00
|
|
116 1.1500000000000D+00 -2.7218477132252D+00
|
|
117 1.1600000000000D+00 -2.6969232502644D+00
|
|
118 1.1700000000000D+00 -2.6719435202159D+00
|
|
119 1.1800000000000D+00 -2.6469240979187D+00
|
|
120 1.1900000000000D+00 -2.6218811227909D+00
|
|
121 1.2000000000000D+00 -2.5968313004279D+00
|
|
122 1.2100000000000D+00 -2.5717919051338D+00
|
|
123 1.2200000000000D+00 -2.5467807835768D+00
|
|
124 1.2300000000000D+00 -2.5218163597340D+00
|
|
125 1.2400000000000D+00 -2.4969176412747D+00
|
|
126 1.2500000000000D+00 -2.4721042275192D+00
|
|
127 1.2600000000000D+00 -2.4473963190789D+00
|
|
128 1.2700000000000D+00 -2.4228147292600D+00
|
|
129 1.2800000000000D+00 -2.3983808972933D+00
|
|
130 1.2900000000000D+00 -2.3741169034021D+00
|
|
131 1.3000000000000D+00 -2.3500454857028D+00
|
|
132 1.3100000000000D+00 -2.3261900589080D+00
|
|
133 1.3200000000000D+00 -2.3025747347352D+00
|
|
134 1.3300000000000D+00 -2.2792243439275D+00
|
|
135 1.3400000000000D+00 -2.2561644597514D+00
|
|
136 1.3500000000000D+00 -2.2334214227807D+00
|
|
137 1.3600000000000D+00 -2.2110223668411D+00
|
|
138 1.3700000000000D+00 -2.1889952491432D+00
|
|
139 1.3800000000000D+00 -2.1673688642460D+00
|
|
140 1.3900000000000D+00 -2.1461728896817D+00
|
|
141 1.4000000000000D+00 -2.1254379040767D+00
|
|
142 1.4100000000000D+00 -2.1051954205477D+00
|
|
143 1.4200000000000D+00 -2.0854774056226D+00
|
|
144 1.4300000000000D+00 -2.0663157150460D+00
|
|
145 1.4400000000000D+00 -2.0477394847811D+00
|
|
146 1.4500000000000D+00 -2.0297731463713D+00
|
|
147 1.4600000000000D+00 -2.0124355603265D+00
|
|
148 1.4700000000000D+00 -1.9957389272687D+00
|
|
149 1.4800000000000D+00 -1.9796879720799D+00
|
|
150 1.4900000000000D+00 -1.9642795657967D+00
|
|
151 1.5000000000000D+00 -1.9495026534814D+00
|
|
152 1.5100000000000D+00 -1.9353385987686D+00
|
|
153 1.5200000000000D+00 -1.9217618291153D+00
|
|
154 1.5300000000000D+00 -1.9087407920854D+00
|
|
155 1.5400000000000D+00 -1.8962391103911D+00
|
|
156 1.5500000000000D+00 -1.8842168908403D+00
|
|
157 1.5600000000000D+00 -1.8726320587195D+00
|
|
158 1.5700000000000D+00 -1.8614417065413D+00
|
|
159 1.5800000000000D+00 -1.8506032929454D+00
|
|
160 1.5900000000000D+00 -1.8400757581824D+00
|
|
161 1.6000000000000D+00 -1.8298203871024D+00
|
|
162 1.6100000000000D+00 -1.8198015290494D+00
|
|
163 1.6200000000000D+00 -1.8099870605514D+00
|
|
164 1.6300000000000D+00 -1.8003486891052D+00
|
|
165 1.6400000000000D+00 -1.7908620501757D+00
|
|
166 1.6500000000000D+00 -1.7815066720742D+00
|
|
167 1.6600000000000D+00 -1.7722658068626D+00
|
|
168 1.6700000000000D+00 -1.7631261741110D+00
|
|
169 1.6800000000000D+00 -1.7540776448586D+00
|
|
170 1.6900000000000D+00 -1.7451128987721D+00
|
|
171 1.7000000000000D+00 -1.7362269693115D+00
|
|
172 1.7100000000000D+00 -1.7274169053356D+00
|
|
173 1.7200000000000D+00 -1.7186815688791D+00
|
|
174 1.7300000000000D+00 -1.7100211096169D+00
|
|
175 1.7400000000000D+00 -1.7014370061035D+00
|
|
176 1.7500000000000D+00 -1.6929314138497D+00
|
|
177 1.7600000000000D+00 -1.6845040151118D+00
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|
542 5.4100000000000D+00 4.1100579656726D-03 4.1100927366218D-03 5.1975761798283D-10
|
|
543 5.4200000000000D+00 4.0586361380636D-03 4.0586701924205D-03 4.9514229927040D-10
|
|
544 5.4300000000000D+00 4.0078888823790D-03 4.0079222324719D-03 4.7169538386993D-10
|
|
545 5.4400000000000D+00 3.9578069514454D-03 3.9578396094051D-03 4.4936126634698D-10
|
|
546 5.4500000000000D+00 3.9083812287541D-03 3.9084132065171D-03 4.2808703769369D-10
|
|
547 5.4600000000000D+00 3.8596027266023D-03 3.8596340359135D-03 4.0782228162387D-10
|
|
548 5.4700000000000D+00 3.8114625842681D-03 3.8114932366842D-03 3.8851898467625D-10
|
|
549 5.4800000000000D+00 3.7639520662079D-03 3.7639820731001D-03 3.7013142117361D-10
|
|
550 5.4900000000000D+00 3.7170625602782D-03 3.7170919328353D-03 3.5261604391043D-10
|
|
551 5.5000000000000D+00 3.6707855759764D-03 3.6708143252072D-03 3.3593134110303D-10
|
|
552 5.5100000000000D+00 3.6251127427282D-03 3.6251408794647D-03 3.2003785869492D-10
|
|
553 5.5200000000000D+00 3.5800358081649D-03 3.5800633430651D-03 3.0489799288107D-10
|
|
554 5.5300000000000D+00 3.5355466364444D-03 3.5355735799948D-03 2.9047592732084D-10
|
|
555 5.5400000000000D+00 3.4916372065920D-03 3.4916635691103D-03 2.7673755091770D-10
|
|
556 5.5500000000000D+00 3.4482996108631D-03 3.4483254025008D-03 2.6365037632333D-10
|
|
557 5.5600000000000D+00 3.4055260531262D-03 3.4055512838714D-03 2.5118345123959D-10
|
|
558 5.5700000000000D+00 3.3633088472740D-03 3.3633335269538D-03 2.3930729781764D-10
|
|
559 5.5800000000000D+00 3.3216404156616D-03 3.3216645539445D-03 2.2799387914150D-10
|
|
560 5.5900000000000D+00 3.2805132875437D-03 3.2805368939423D-03 2.1721647113486D-10
|
|
561 5.6000000000000D+00 3.2399200975529D-03 3.2399431814264D-03 2.0694962113017D-10
|
|
562 5.6100000000000D+00 3.1998535841940D-03 3.1998761547500D-03 1.9716908708469D-10
|
|
563 5.6200000000000D+00 3.1603065883586D-03 3.1603286546564D-03 1.8785177982120D-10
|
|
564 5.6300000000000D+00 3.1212720518555D-03 3.1212936228075D-03 1.7897569062215D-10
|
|
565 5.6400000000000D+00 3.0827430159828D-03 3.0827641003575D-03 1.7051988554119D-10
|
|
566 5.6500000000000D+00 3.0447126200954D-03 3.0447332265192D-03 1.6246442893746D-10
|
|
567 5.6600000000000D+00 3.0071741001968D-03 3.0071942371564D-03 1.5479032440288D-10
|
|
568 5.6700000000000D+00 2.9701207875584D-03 2.9701404634029D-03 1.4747947840666D-10
|
|
569 5.6800000000000D+00 2.9335461073547D-03 2.9335653302979D-03 1.4051465719316D-10
|
|
570 5.6900000000000D+00 2.8974435773180D-03 2.8974623554403D-03 1.3387944582573D-10
|
|
571 5.7000000000000D+00 2.8618068064024D-03 2.8618251476531D-03 1.2755819061264D-10
|
|
572 5.7100000000000D+00 2.8266294935051D-03 2.8266474057044D-03 1.2153601939405D-10
|
|
573 5.7200000000000D+00 2.7919054261500D-03 2.7919229169908D-03 1.1579875289117D-10
|
|
574 5.7300000000000D+00 2.7576284792226D-03 2.7576455562727D-03 1.1033288359446D-10
|
|
575 5.7400000000000D+00 2.7237926137176D-03 2.7238092844218D-03 1.0512554538350D-10
|
|
576 5.7500000000000D+00 2.6903918755036D-03 2.6904081471852D-03 1.0016448294828D-10
|
|
577 5.7600000000000D+00 2.6574203941038D-03 2.6574362739668D-03 9.5438021363938D-11
|
|
578 5.7700000000000D+00 2.6248723814879D-03 2.6248878766189D-03 9.0935028282999D-11
|
|
579 5.7800000000000D+00 2.5927421309189D-03 2.5927572482887D-03 8.6644929306962D-11
|
|
580 5.7900000000000D+00 2.5610240157534D-03 2.5610387622191D-03 8.2557638310763D-11
|
|
581 5.8000000000000D+00 2.5297124883020D-03 2.5297268706084D-03 7.8663547792566D-11
|
|
582 5.8100000000000D+00 2.4988020786947D-03 2.4988161034766D-03 7.4953506034183D-11
|
|
583 5.8200000000000D+00 2.4682873937638D-03 2.4683010675472D-03 7.1418795396350D-11
|
|
584 5.8300000000000D+00 2.4381631159394D-03 2.4381764451435D-03 6.8051109522682D-11
|
|
585 5.8400000000000D+00 2.4084240021599D-03 2.4084369930987D-03 6.4842530403956D-11
|
|
586 5.8500000000000D+00 2.3790648828274D-03 2.3790775417112D-03 6.1785535093025D-11
|
|
587 5.8600000000000D+00 2.3500806607216D-03 2.3500929936588D-03 5.8872947824979D-11
|
|
588 5.8700000000000D+00 2.3214663099699D-03 2.3214783229688D-03 5.6097933047876D-11
|
|
589 5.8800000000000D+00 2.2932168750222D-03 2.2932285739920D-03 5.3453979202945D-11
|
|
590 5.8900000000000D+00 2.2653274696398D-03 2.2653388603926D-03 5.0934883310814D-11
|
|
591 5.9000000000000D+00 2.2377932758972D-03 2.2378043641495D-03 4.8534734592847D-11
|
|
592 5.9100000000000D+00 2.2106095431970D-03 2.2106203345711D-03 4.6247898212318D-11
|
|
593 5.9200000000000D+00 2.1837715873291D-03 2.1837820873544D-03 4.4069021201512D-11
|
|
594 5.9300000000000D+00 2.1572747894846D-03 2.1572850035994D-03 4.1992996895490D-11
|
|
595 5.9400000000000D+00 2.1311145953266D-03 2.1311245288794D-03 4.0014960536196D-11
|
|
596 5.9500000000000D+00 2.1052865140639D-03 2.1052961723145D-03 3.8130277748016D-11
|
|
597 5.9600000000000D+00 2.0797861175371D-03 2.0797955056586D-03 3.6334533585971D-11
|
|
598 5.9700000000000D+00 2.0546090393176D-03 2.0546181623974D-03 3.4623521375089D-11
|
|
599 5.9800000000000D+00 2.0297509738127D-03 2.0297598368537D-03 3.2993228660051D-11
|
|
600 5.9900000000000D+00 2.0052076754259D-03 2.0052162833481D-03 3.1439846031975D-11
|
|
<INPUT>
|
|
#
|
|
#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
#scalar-relativistic version 3.3.0 08/16/2017
|
|
#
|
|
#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
|
|
Al 13.00 3 2 4 psp8
|
|
#
|
|
# n l f
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 6.00
|
|
3 0 2.00
|
|
3 1 1.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.75000 -0.28491 4 9 6.00000
|
|
1 1.75000 -0.09967 4 9 6.40000
|
|
2 1.70000 0.05000 4 9 5.20000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.40000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.80000
|
|
1 2 2.80000
|
|
2 2 1.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 5.00000 1.30000
|
|
#
|
|
# 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>
|
|
|
|
END_PSP
|