mirror of https://github.com/abinit/abinit.git
3670 lines
285 KiB
Plaintext
3670 lines
285 KiB
Plaintext
Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
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14.0000 4.0000 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 4.00000000 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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465 4.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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467 4.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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468 4.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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469 4.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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475 4.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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476 4.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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477 4.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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478 4.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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479 4.7800000000000D+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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481 4.8000000000000D+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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487 4.8600000000000D+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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490 4.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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491 4.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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492 4.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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493 4.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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494 4.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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495 4.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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497 4.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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498 4.9700000000000D+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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512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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513 5.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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515 5.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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516 5.1500000000000D+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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518 5.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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519 5.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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520 5.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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522 5.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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523 5.2200000000000D+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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526 5.2500000000000D+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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531 5.3000000000000D+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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563 5.6200000000000D+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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568 5.6700000000000D+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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571 5.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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572 5.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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573 5.7200000000000D+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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579 5.7800000000000D+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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581 5.8000000000000D+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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584 5.8300000000000D+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 -2.4273105549213D+00 -4.8809680533390D-01
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1 0.0000000000000D+00 -2.5999288316876D-09 5.2331853052368D-09
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2 1.0000000000000D-02 -6.4665664457922D-06 3.0377356324671D-05
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3 2.0000000000000D-02 -5.1331650454972D-05 2.4215409493670D-04
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4 3.0000000000000D-02 -1.7099789196683D-04 8.1242308140614D-04
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5 4.0000000000000D-02 -3.9791582167775D-04 1.9097443979412D-03
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6 5.0000000000000D-02 -7.5870624431801D-04 3.6900782138710D-03
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7 6.0000000000000D-02 -1.2723988624363D-03 6.2929529763482D-03
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8 7.0000000000000D-02 -1.9488227786194D-03 9.8379411033845D-03
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9 8.0000000000000D-02 -2.7871819141454D-03 1.4421509128149D-02
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10 9.0000000000000D-02 -3.7748452120344D-03 2.0114302863145D-02
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11 1.0000000000000D-01 -4.8863778037401D-03 2.6958920729066D-02
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12 1.1000000000000D-01 -6.0828351710888D-03 3.4968220046411D-02
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13 1.2000000000000D-01 -7.3113377960742D-03 4.4124191954501D-02
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14 1.3000000000000D-01 -8.5049389344079D-03 5.4377430850892D-02
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15 1.4000000000000D-01 -9.5827930536195D-03 6.5647213994223D-02
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16 1.5000000000000D-01 -1.0450627226073D-02 7.7822196352690D-02
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17 1.6000000000000D-01 -1.1001512447543D-02 9.0761715081959D-02
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18 1.7000000000000D-01 -1.1116926550168D-02 1.0429768735611D-01
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19 1.8000000000000D-01 -1.0668095182036D-02 1.1823707482906D-01
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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 -4.7664316505982D+00
|
|
2 1.0000000000000D-02 -4.7662807415175D+00
|
|
3 2.0000000000000D-02 -4.7658280930250D+00
|
|
4 3.0000000000000D-02 -4.7650739460105D+00
|
|
5 4.0000000000000D-02 -4.7640187011612D+00
|
|
6 5.0000000000000D-02 -4.7626629184782D+00
|
|
7 6.0000000000000D-02 -4.7610073164142D+00
|
|
8 7.0000000000000D-02 -4.7590527706260D+00
|
|
9 8.0000000000000D-02 -4.7568003123401D+00
|
|
10 9.0000000000000D-02 -4.7542511262741D+00
|
|
11 1.0000000000000D-01 -4.7514065480605D+00
|
|
12 1.1000000000000D-01 -4.7482680611148D+00
|
|
13 1.2000000000000D-01 -4.7448372928996D+00
|
|
14 1.3000000000000D-01 -4.7411160105306D+00
|
|
15 1.4000000000000D-01 -4.7371061157032D+00
|
|
16 1.5000000000000D-01 -4.7328096389089D+00
|
|
17 1.6000000000000D-01 -4.7282287329410D+00
|
|
18 1.7000000000000D-01 -4.7233656657067D+00
|
|
19 1.8000000000000D-01 -4.7182228123793D+00
|
|
20 1.9000000000000D-01 -4.7128026469380D+00
|
|
21 2.0000000000000D-01 -4.7071077331783D+00
|
|
22 2.1000000000000D-01 -4.7011407152819D+00
|
|
23 2.2000000000000D-01 -4.6949043080556D+00
|
|
24 2.3000000000000D-01 -4.6884012869688D+00
|
|
25 2.4000000000000D-01 -4.6816344781185D+00
|
|
26 2.5000000000000D-01 -4.6746067482758D+00
|
|
27 2.6000000000000D-01 -4.6673209951562D+00
|
|
28 2.7000000000000D-01 -4.6597801380594D+00
|
|
29 2.8000000000000D-01 -4.6519871090322D+00
|
|
30 2.9000000000000D-01 -4.6439448446730D+00
|
|
31 3.0000000000000D-01 -4.6356562787104D+00
|
|
32 3.1000000000000D-01 -4.6271243354497D+00
|
|
33 3.2000000000000D-01 -4.6183519241745D+00
|
|
34 3.3000000000000D-01 -4.6093419345566D+00
|
|
35 3.4000000000000D-01 -4.6000972331115D+00
|
|
36 3.5000000000000D-01 -4.5906206607035D+00
|
|
37 3.6000000000000D-01 -4.5809150310806D+00
|
|
38 3.7000000000000D-01 -4.5709831303918D+00
|
|
39 3.8000000000000D-01 -4.5608277176130D+00
|
|
40 3.9000000000000D-01 -4.5504515257939D+00
|
|
41 4.0000000000000D-01 -4.5398572639984D+00
|
|
42 4.1000000000000D-01 -4.5290476198119D+00
|
|
43 4.2000000000000D-01 -4.5180252622749D+00
|
|
44 4.3000000000000D-01 -4.5067928450638D+00
|
|
45 4.4000000000000D-01 -4.4953530097915D+00
|
|
46 4.5000000000000D-01 -4.4837083892274D+00
|
|
47 4.6000000000000D-01 -4.4718616103059D+00
|
|
48 4.7000000000000D-01 -4.4598152967561D+00
|
|
49 4.8000000000000D-01 -4.4475720712188D+00
|
|
50 4.9000000000000D-01 -4.4351345567274D+00
|
|
51 5.0000000000000D-01 -4.4225053774421D+00
|
|
52 5.1000000000000D-01 -4.4096871585659D+00
|
|
53 5.2000000000000D-01 -4.3966825253768D+00
|
|
54 5.3000000000000D-01 -4.3834941013513D+00
|
|
55 5.4000000000000D-01 -4.3701245053758D+00
|
|
56 5.5000000000000D-01 -4.3565763480764D+00
|
|
57 5.6000000000000D-01 -4.3428522273280D+00
|
|
58 5.7000000000000D-01 -4.3289547230144D+00
|
|
59 5.8000000000000D-01 -4.3148863911809D+00
|
|
60 5.9000000000000D-01 -4.3006497576866D+00
|
|
61 6.0000000000000D-01 -4.2862473115536D+00
|
|
62 6.1000000000000D-01 -4.2716814981636D+00
|
|
63 6.2000000000000D-01 -4.2569547125277D+00
|
|
64 6.3000000000000D-01 -4.2420692928312D+00
|
|
65 6.4000000000000D-01 -4.2270275144602D+00
|
|
66 6.5000000000000D-01 -4.2118315847624D+00
|
|
67 6.6000000000000D-01 -4.1964836387229D+00
|
|
68 6.7000000000000D-01 -4.1809857357977D+00
|
|
69 6.8000000000000D-01 -4.1653398580863D+00
|
|
70 6.9000000000000D-01 -4.1495479100218D+00
|
|
71 7.0000000000000D-01 -4.1336117197359D+00
|
|
72 7.1000000000000D-01 -4.1175330422295D+00
|
|
73 7.2000000000000D-01 -4.1013135644263D+00
|
|
74 7.3000000000000D-01 -4.0849549121741D+00
|
|
75 7.4000000000000D-01 -4.0684586592147D+00
|
|
76 7.5000000000000D-01 -4.0518263380621D+00
|
|
77 7.6000000000000D-01 -4.0350594527499D+00
|
|
78 7.7000000000000D-01 -4.0181594933201D+00
|
|
79 7.8000000000000D-01 -4.0011279518326D+00
|
|
80 7.9000000000000D-01 -3.9839663397632D+00
|
|
81 8.0000000000000D-01 -3.9666762065219D+00
|
|
82 8.1000000000000D-01 -3.9492591586884D+00
|
|
83 8.2000000000000D-01 -3.9317168798086D+00
|
|
84 8.3000000000000D-01 -3.9140511502751D+00
|
|
85 8.4000000000000D-01 -3.8962638669542D+00
|
|
86 8.5000000000000D-01 -3.8783570621777D+00
|
|
87 8.6000000000000D-01 -3.8603329217049D+00
|
|
88 8.7000000000000D-01 -3.8421938012722D+00
|
|
89 8.8000000000000D-01 -3.8239422413592D+00
|
|
90 8.9000000000000D-01 -3.8055809798446D+00
|
|
91 9.0000000000000D-01 -3.7871129622480D+00
|
|
92 9.1000000000000D-01 -3.7685413492972D+00
|
|
93 9.2000000000000D-01 -3.7498695216300D+00
|
|
94 9.3000000000000D-01 -3.7311010814916D+00
|
|
95 9.4000000000000D-01 -3.7122398513533D+00
|
|
96 9.5000000000000D-01 -3.6932898694522D+00
|
|
97 9.6000000000000D-01 -3.6742553823106D+00
|
|
98 9.7000000000000D-01 -3.6551408343786D+00
|
|
99 9.8000000000000D-01 -3.6359508549938D+00
|
|
100 9.9000000000000D-01 -3.6166902428984D+00
|
|
101 1.0000000000000D+00 -3.5973639486385D+00
|
|
102 1.0100000000000D+00 -3.5779770551747D+00
|
|
103 1.0200000000000D+00 -3.5585347570861D+00
|
|
104 1.0300000000000D+00 -3.5390423387638D+00
|
|
105 1.0400000000000D+00 -3.5195051519950D+00
|
|
106 1.0500000000000D+00 -3.4999285933532D+00
|
|
107 1.0600000000000D+00 -3.4803180817886D+00
|
|
108 1.0700000000000D+00 -3.4606790367960D+00
|
|
109 1.0800000000000D+00 -3.4410168575185D+00
|
|
110 1.0900000000000D+00 -3.4213369031144D+00
|
|
111 1.1000000000000D+00 -3.4016444746688D+00
|
|
112 1.1100000000000D+00 -3.3819447989062D+00
|
|
113 1.1200000000000D+00 -3.3622430139048D+00
|
|
114 1.1300000000000D+00 -3.3425441569730D+00
|
|
115 1.1400000000000D+00 -3.3228531548066D+00
|
|
116 1.1500000000000D+00 -3.3031748160001D+00
|
|
117 1.1600000000000D+00 -3.2835138259253D+00
|
|
118 1.1700000000000D+00 -3.2638747439599D+00
|
|
119 1.1800000000000D+00 -3.2442620030038D+00
|
|
120 1.1900000000000D+00 -3.2246799111722D+00
|
|
121 1.2000000000000D+00 -3.2051326555157D+00
|
|
122 1.2100000000000D+00 -3.1856243075883D+00
|
|
123 1.2200000000000D+00 -3.1661588306468D+00
|
|
124 1.2300000000000D+00 -3.1467400882404D+00
|
|
125 1.2400000000000D+00 -3.1273718539318D+00
|
|
126 1.2500000000000D+00 -3.1080578218755D+00
|
|
127 1.2600000000000D+00 -3.0888016179694D+00
|
|
128 1.2700000000000D+00 -3.0696068113065D+00
|
|
129 1.2800000000000D+00 -3.0504769256637D+00
|
|
130 1.2900000000000D+00 -3.0314154507674D+00
|
|
131 1.3000000000000D+00 -3.0124258531310D+00
|
|
132 1.3100000000000D+00 -2.9935115862577D+00
|
|
133 1.3200000000000D+00 -2.9746761000559D+00
|
|
134 1.3300000000000D+00 -2.9559228493771D+00
|
|
135 1.3400000000000D+00 -2.9372553015598D+00
|
|
136 1.3500000000000D+00 -2.9186769429772D+00
|
|
137 1.3600000000000D+00 -2.9001912845841D+00
|
|
138 1.3700000000000D+00 -2.8818018664641D+00
|
|
139 1.3800000000000D+00 -2.8635122614615D+00
|
|
140 1.3900000000000D+00 -2.8453260779235D+00
|
|
141 1.4000000000000D+00 -2.8272469616475D+00
|
|
142 1.4100000000000D+00 -2.8092785970317D+00
|
|
143 1.4200000000000D+00 -2.7914247075156D+00
|
|
144 1.4300000000000D+00 -2.7736890552588D+00
|
|
145 1.4400000000000D+00 -2.7560754400261D+00
|
|
146 1.4500000000000D+00 -2.7385876972372D+00
|
|
147 1.4600000000000D+00 -2.7212296949442D+00
|
|
148 1.4700000000000D+00 -2.7040053297035D+00
|
|
149 1.4800000000000D+00 -2.6869185209809D+00
|
|
150 1.4900000000000D+00 -2.6699732039567D+00
|
|
151 1.5000000000000D+00 -2.6531733203689D+00
|
|
152 1.5100000000000D+00 -2.6365228072315D+00
|
|
153 1.5200000000000D+00 -2.6200255815684D+00
|
|
154 1.5300000000000D+00 -2.6036855368647D+00
|
|
155 1.5400000000000D+00 -2.5875065027675D+00
|
|
156 1.5500000000000D+00 -2.5714921727827D+00
|
|
157 1.5600000000000D+00 -2.5556462571197D+00
|
|
158 1.5700000000000D+00 -2.5399723067281D+00
|
|
159 1.5800000000000D+00 -2.5244740352280D+00
|
|
160 1.5900000000000D+00 -2.5091544376761D+00
|
|
161 1.6000000000000D+00 -2.4940131773885D+00
|
|
162 1.6100000000000D+00 -2.4790464594043D+00
|
|
163 1.6200000000000D+00 -2.4642458702866D+00
|
|
164 1.6300000000000D+00 -2.4496017410700D+00
|
|
165 1.6400000000000D+00 -2.4351107873399D+00
|
|
166 1.6500000000000D+00 -2.4207740182663D+00
|
|
167 1.6600000000000D+00 -2.4065936703053D+00
|
|
168 1.6700000000000D+00 -2.3925722100226D+00
|
|
169 1.6800000000000D+00 -2.3787085542085D+00
|
|
170 1.6900000000000D+00 -2.3650000683936D+00
|
|
171 1.7000000000000D+00 -2.3514464632614D+00
|
|
172 1.7100000000000D+00 -2.3380471749243D+00
|
|
173 1.7200000000000D+00 -2.3247989442362D+00
|
|
174 1.7300000000000D+00 -2.3116967821812D+00
|
|
175 1.7400000000000D+00 -2.2987333287386D+00
|
|
176 1.7500000000000D+00 -2.2859008962803D+00
|
|
177 1.7600000000000D+00 -2.2731952263555D+00
|
|
178 1.7700000000000D+00 -2.2606145251673D+00
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571 5.7000000000000D+00 2.0566667790226D-03 2.0567000711211D-03 2.2270119993380D-12
|
|
572 5.7100000000000D+00 2.0282146229218D-03 2.0282473549083D-03 2.1052778713162D-12
|
|
573 5.7200000000000D+00 2.0001669034706D-03 2.0001990847836D-03 1.9902088053749D-12
|
|
574 5.7300000000000D+00 1.9725176685842D-03 1.9725493085022D-03 1.8814392738846D-12
|
|
575 5.7400000000000D+00 1.9452610573932D-03 1.9452921650378D-03 1.7786237975942D-12
|
|
576 5.7500000000000D+00 1.9183912987715D-03 1.9184218831098D-03 1.6814353301179D-12
|
|
577 5.7600000000000D+00 1.8919027099450D-03 1.8919327797925D-03 1.5895654180500D-12
|
|
578 5.7700000000000D+00 1.8657896950758D-03 1.8658192590986D-03 1.5027229700441D-12
|
|
579 5.7800000000000D+00 1.8400467438478D-03 1.8400758105656D-03 1.4206324542818D-12
|
|
580 5.7900000000000D+00 1.8146684301196D-03 1.8146970079077D-03 1.3430334460713D-12
|
|
581 5.8000000000000D+00 1.7896494105843D-03 1.7896775076766D-03 1.2696797947136D-12
|
|
582 5.8100000000000D+00 1.7649844234525D-03 1.7650120479436D-03 1.2003388389227D-12
|
|
583 5.8200000000000D+00 1.7406682871361D-03 1.7406954469835D-03 1.1347902164152D-12
|
|
584 5.8300000000000D+00 1.7166958990265D-03 1.7167226020535D-03 1.0728263486799D-12
|
|
585 5.8400000000000D+00 1.6930622342126D-03 1.6930884881100D-03 1.0142511337612D-12
|
|
586 5.8500000000000D+00 1.6697623442321D-03 1.6697881565609D-03 9.5887898732124D-13
|
|
587 5.8600000000000D+00 1.6467913558699D-03 1.6468167340631D-03 9.0653449182450D-13
|
|
588 5.8700000000000D+00 1.6241444699647D-03 1.6241694213299D-03 8.5705183637259D-13
|
|
589 5.8800000000000D+00 1.6018169602359D-03 1.6018414919571D-03 8.1027428920735D-13
|
|
590 5.8900000000000D+00 1.5798041721087D-03 1.5798282912486D-03 7.6605335902439D-13
|
|
591 5.9000000000000D+00 1.5581015216342D-03 1.5581252351362D-03 7.2424923851844D-13
|
|
592 5.9100000000000D+00 1.5367044943398D-03 1.5367278090300D-03 6.8472981215472D-13
|
|
593 5.9200000000000D+00 1.5156086441189D-03 1.5156315667083D-03 6.4737004264562D-13
|
|
594 5.9300000000000D+00 1.4948095921611D-03 1.4948321292471D-03 6.1205173707998D-13
|
|
595 5.9400000000000D+00 1.4743030258888D-03 1.4743251839576D-03 5.7866317005958D-13
|
|
596 5.9500000000000D+00 1.4540846979125D-03 1.4541064833409D-03 5.4709872882256D-13
|
|
597 5.9600000000000D+00 1.4341504249844D-03 1.4341718440414D-03 5.1725835188629D-13
|
|
598 5.9700000000000D+00 1.4144960870330D-03 1.4145171458818D-03 4.8904778609949D-13
|
|
599 5.9800000000000D+00 1.3951176261478D-03 1.3951383308476D-03 4.6237802796976D-13
|
|
600 5.9900000000000D+00 1.3760110455820D-03 1.3760314020900D-03 4.3716480956819D-13
|
|
<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
|
|
Si 14.00 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 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.60000 -0.39736 4 9 6.40000
|
|
1 1.71000 -0.14998 4 9 6.40000
|
|
2 1.90000 0.05000 4 9 6.40000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.60000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.50000
|
|
1 2 2.50000
|
|
2 2 1.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 4.00000 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
|