mirror of https://github.com/abinit/abinit.git
3070 lines
207 KiB
Plaintext
3070 lines
207 KiB
Plaintext
Si ONCVPSP-3.3.1 r_core= 1.60303 1.72197 1.91712
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14.0000 4.0000 211215 zatom,zion,pspd
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8 -1012 2 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 2 2 0 0 nproj
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1 1 extension_switch
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495 4.9400000000000D+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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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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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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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 -2.1248043648532D+00 -4.4460439819706D-01
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1 0.0000000000000D+00 -3.0031841553521D-09 5.2422184943640D-09
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2 1.0000000000000D-02 -1.0224237606352D-05 3.1649225808555D-05
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3 2.0000000000000D-02 -8.1314000983153D-05 2.5231775318837D-04
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4 3.0000000000000D-02 -2.7174524665973D-04 8.4666197195757D-04
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5 4.0000000000000D-02 -6.3526095874083D-04 1.9906931323319D-03
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6 5.0000000000000D-02 -1.2186192958676D-03 3.8476551197067D-03
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7 6.0000000000000D-02 -2.0594771210641D-03 6.5641388425363D-03
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8 7.0000000000000D-02 -3.1844504514740D-03 1.0266505836155D-02
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9 8.0000000000000D-02 -4.6073903618065D-03 1.5057688443164D-02
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10 9.0000000000000D-02 -6.3279092131444D-03 2.1014427539055D-02
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11 1.0000000000000D-01 -8.3301878166207D-03 2.8185001333412D-02
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12 1.1000000000000D-01 -1.0582089348196D-02 3.6587490412864D-02
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13 1.2000000000000D-01 -1.3034600583840D-02 4.6208615037775D-02
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14 1.3000000000000D-01 -1.5621615408731D-02 5.7003170908755D-02
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15 1.4000000000000D-01 -1.8260069660684D-02 6.8894079341317D-02
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16 1.5000000000000D-01 -2.0850430292769D-02 8.1773057194637D-02
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17 1.6000000000000D-01 -2.3277535681504D-02 9.5501901166258D-02
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18 1.7000000000000D-01 -2.5411777766338D-02 1.0991437036538D-01
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19 1.8000000000000D-01 -2.7110610683094D-02 1.2481864058780D-01
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20 1.9000000000000D-01 -2.8220364748436D-02 1.4000029360987D-01
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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 -6.0773462981084D+00
|
|
2 1.0000000000000D-02 -6.0770001032597D+00
|
|
3 2.0000000000000D-02 -6.0759625235854D+00
|
|
4 3.0000000000000D-02 -6.0742365498890D+00
|
|
5 4.0000000000000D-02 -6.0718270491738D+00
|
|
6 5.0000000000000D-02 -6.0687406014500D+00
|
|
7 6.0000000000000D-02 -6.0649852885254D+00
|
|
8 7.0000000000000D-02 -6.0605704510167D+00
|
|
9 8.0000000000000D-02 -6.0555064298206D+00
|
|
10 9.0000000000000D-02 -6.0498043073065D+00
|
|
11 1.0000000000000D-01 -6.0434756612313D+00
|
|
12 1.1000000000000D-01 -6.0365323413137D+00
|
|
13 1.2000000000000D-01 -6.0289862750746D+00
|
|
14 1.3000000000000D-01 -6.0208493063705D+00
|
|
15 1.4000000000000D-01 -6.0121330673309D+00
|
|
16 1.5000000000000D-01 -6.0028488823084D+00
|
|
17 1.6000000000000D-01 -5.9930077009884D+00
|
|
18 1.7000000000000D-01 -5.9826200569476D+00
|
|
19 1.8000000000000D-01 -5.9716960475768D+00
|
|
20 1.9000000000000D-01 -5.9602453312817D+00
|
|
21 2.0000000000000D-01 -5.9482771381302D+00
|
|
22 2.1000000000000D-01 -5.9358002905151D+00
|
|
23 2.2000000000000D-01 -5.9228232308794D+00
|
|
24 2.3000000000000D-01 -5.9093540540421D+00
|
|
25 2.4000000000000D-01 -5.8954005421294D+00
|
|
26 2.5000000000000D-01 -5.8809702005439D+00
|
|
27 2.6000000000000D-01 -5.8660702937673D+00
|
|
28 2.7000000000000D-01 -5.8507078801102D+00
|
|
29 2.8000000000000D-01 -5.8348898447714D+00
|
|
30 2.9000000000000D-01 -5.8186229307793D+00
|
|
31 3.0000000000000D-01 -5.8019137675481D+00
|
|
32 3.1000000000000D-01 -5.7847688969064D+00
|
|
33 3.2000000000000D-01 -5.7671947965524D+00
|
|
34 3.3000000000000D-01 -5.7491979009592D+00
|
|
35 3.4000000000000D-01 -5.7307846198067D+00
|
|
36 3.5000000000000D-01 -5.7119613540513D+00
|
|
37 3.6000000000000D-01 -5.6927345097706D+00
|
|
38 3.7000000000000D-01 -5.6731105099359D+00
|
|
39 3.8000000000000D-01 -5.6530958042730D+00
|
|
40 3.9000000000000D-01 -5.6326968773780D+00
|
|
41 4.0000000000000D-01 -5.6119202552528D+00
|
|
42 4.1000000000000D-01 -5.5907725104232D+00
|
|
43 4.2000000000000D-01 -5.5692602657980D+00
|
|
44 4.3000000000000D-01 -5.5473901974212D+00
|
|
45 4.4000000000000D-01 -5.5251690362612D+00
|
|
46 4.5000000000000D-01 -5.5026035691740D+00
|
|
47 4.6000000000000D-01 -5.4797006391682D+00
|
|
48 4.7000000000000D-01 -5.4564671450905D+00
|
|
49 4.8000000000000D-01 -5.4329100408406D+00
|
|
50 4.9000000000000D-01 -5.4090363342176D+00
|
|
51 5.0000000000000D-01 -5.3848530854860D+00
|
|
52 5.1000000000000D-01 -5.3603674057455D+00
|
|
53 5.2000000000000D-01 -5.3355864551742D+00
|
|
54 5.3000000000000D-01 -5.3105174412109D+00
|
|
55 5.4000000000000D-01 -5.2851676167278D+00
|
|
56 5.5000000000000D-01 -5.2595442782422D+00
|
|
57 5.6000000000000D-01 -5.2336547642021D+00
|
|
58 5.7000000000000D-01 -5.2075064533760D+00
|
|
59 5.8000000000000D-01 -5.1811067633687D+00
|
|
60 5.9000000000000D-01 -5.1544631492773D+00
|
|
61 6.0000000000000D-01 -5.1275831024952D+00
|
|
62 6.1000000000000D-01 -5.1004741496659D+00
|
|
63 6.2000000000000D-01 -5.0731438517820D+00
|
|
64 6.3000000000000D-01 -5.0455998034207D+00
|
|
65 6.4000000000000D-01 -5.0178496321009D+00
|
|
66 6.5000000000000D-01 -4.9899009977450D+00
|
|
67 6.6000000000000D-01 -4.9617615922224D+00
|
|
68 6.7000000000000D-01 -4.9334391389513D+00
|
|
69 6.8000000000000D-01 -4.9049413925319D+00
|
|
70 6.9000000000000D-01 -4.8762761383820D+00
|
|
71 7.0000000000000D-01 -4.8474511923460D+00
|
|
72 7.1000000000000D-01 -4.8184744002465D+00
|
|
73 7.2000000000000D-01 -4.7893536373496D+00
|
|
74 7.3000000000000D-01 -4.7600968077125D+00
|
|
75 7.4000000000000D-01 -4.7307118433874D+00
|
|
76 7.5000000000000D-01 -4.7012067034519D+00
|
|
77 7.6000000000000D-01 -4.6715893728438D+00
|
|
78 7.7000000000000D-01 -4.6418678609758D+00
|
|
79 7.8000000000000D-01 -4.6120502001114D+00
|
|
80 7.9000000000000D-01 -4.5821444434842D+00
|
|
81 8.0000000000000D-01 -4.5521586631490D+00
|
|
82 8.1000000000000D-01 -4.5221009475522D+00
|
|
83 8.2000000000000D-01 -4.4919793988176D+00
|
|
84 8.3000000000000D-01 -4.4618021297427D+00
|
|
85 8.4000000000000D-01 -4.4315772605085D+00
|
|
86 8.5000000000000D-01 -4.4013129151054D+00
|
|
87 8.6000000000000D-01 -4.3710172174846D+00
|
|
88 8.7000000000000D-01 -4.3406982874465D+00
|
|
89 8.8000000000000D-01 -4.3103642362794D+00
|
|
90 8.9000000000000D-01 -4.2800231621681D+00
|
|
91 9.0000000000000D-01 -4.2496831453900D+00
|
|
92 9.1000000000000D-01 -4.2193522433239D+00
|
|
93 9.2000000000000D-01 -4.1890384852933D+00
|
|
94 9.3000000000000D-01 -4.1587498672716D+00
|
|
95 9.4000000000000D-01 -4.1284943464762D+00
|
|
96 9.5000000000000D-01 -4.0982798358786D+00
|
|
97 9.6000000000000D-01 -4.0681141986586D+00
|
|
98 9.7000000000000D-01 -4.0380052426321D+00
|
|
99 9.8000000000000D-01 -4.0079607146773D+00
|
|
100 9.9000000000000D-01 -3.9779882951899D+00
|
|
101 1.0000000000000D+00 -3.9480955925882D+00
|
|
102 1.0100000000000D+00 -3.9182901378965D+00
|
|
103 1.0200000000000D+00 -3.8885793794255D+00
|
|
104 1.0300000000000D+00 -3.8589706775714D+00
|
|
105 1.0400000000000D+00 -3.8294712997500D+00
|
|
106 1.0500000000000D+00 -3.8000884154822D+00
|
|
107 1.0600000000000D+00 -3.7708290916409D+00
|
|
108 1.0700000000000D+00 -3.7417002878698D+00
|
|
109 1.0800000000000D+00 -3.7127088521793D+00
|
|
110 1.0900000000000D+00 -3.6838615167228D+00
|
|
111 1.1000000000000D+00 -3.6551648937530D+00
|
|
112 1.1100000000000D+00 -3.6266254717541D+00
|
|
113 1.1200000000000D+00 -3.5982496117447D+00
|
|
114 1.1300000000000D+00 -3.5700435437408D+00
|
|
115 1.1400000000000D+00 -3.5420133633672D+00
|
|
116 1.1500000000000D+00 -3.5141650286023D+00
|
|
117 1.1600000000000D+00 -3.4865043566389D+00
|
|
118 1.1700000000000D+00 -3.4590370208409D+00
|
|
119 1.1800000000000D+00 -3.4317685477749D+00
|
|
120 1.1900000000000D+00 -3.4047043142937D+00
|
|
121 1.2000000000000D+00 -3.3778495446457D+00
|
|
122 1.2100000000000D+00 -3.3512093075851D+00
|
|
123 1.2200000000000D+00 -3.3247885134577D+00
|
|
124 1.2300000000000D+00 -3.2985919112322D+00
|
|
125 1.2400000000000D+00 -3.2726240854540D+00
|
|
126 1.2500000000000D+00 -3.2468894530907D+00
|
|
127 1.2600000000000D+00 -3.2213922602468D+00
|
|
128 1.2700000000000D+00 -3.1961365787202D+00
|
|
129 1.2800000000000D+00 -3.1711263023778D+00
|
|
130 1.2900000000000D+00 -3.1463651433270D+00
|
|
131 1.3000000000000D+00 -3.1218566278648D+00
|
|
132 1.3100000000000D+00 -3.0976040921836D+00
|
|
133 1.3200000000000D+00 -3.0736106778203D+00
|
|
134 1.3300000000000D+00 -3.0498793268350D+00
|
|
135 1.3400000000000D+00 -3.0264127767081D+00
|
|
136 1.3500000000000D+00 -3.0032135549485D+00
|
|
137 1.3600000000000D+00 -2.9802839734113D+00
|
|
138 1.3700000000000D+00 -2.9576261223181D+00
|
|
139 1.3800000000000D+00 -2.9352418639876D+00
|
|
140 1.3900000000000D+00 -2.9131328262773D+00
|
|
141 1.4000000000000D+00 -2.8913003957449D+00
|
|
142 1.4100000000000D+00 -2.8697457105423D+00
|
|
143 1.4200000000000D+00 -2.8484696530513D+00
|
|
144 1.4300000000000D+00 -2.8274728422810D+00
|
|
145 1.4400000000000D+00 -2.8067556260433D+00
|
|
146 1.4500000000000D+00 -2.7863180729255D+00
|
|
147 1.4600000000000D+00 -2.7661599640864D+00
|
|
148 1.4700000000000D+00 -2.7462807848934D+00
|
|
149 1.4800000000000D+00 -2.7266797164317D+00
|
|
150 1.4900000000000D+00 -2.7073556269068D+00
|
|
151 1.5000000000000D+00 -2.6883070629688D+00
|
|
152 1.5100000000000D+00 -2.6695322409849D+00
|
|
153 1.5200000000000D+00 -2.6510290382863D+00
|
|
154 1.5300000000000D+00 -2.6327949844145D+00
|
|
155 1.5400000000000D+00 -2.6148272523958D+00
|
|
156 1.5500000000000D+00 -2.5971226496587D+00
|
|
157 1.5600000000000D+00 -2.5796776107663D+00
|
|
158 1.5700000000000D+00 -2.5624881851242D+00
|
|
159 1.5800000000000D+00 -2.5455500386889D+00
|
|
160 1.5900000000000D+00 -2.5288584507638D+00
|
|
161 1.6000000000000D+00 -2.5124082300265D+00
|
|
162 1.6100000000000D+00 -2.4961938253258D+00
|
|
163 1.6200000000000D+00 -2.4802095367066D+00
|
|
164 1.6300000000000D+00 -2.4644496713889D+00
|
|
165 1.6400000000000D+00 -2.4489087741291D+00
|
|
166 1.6500000000000D+00 -2.4335816252625D+00
|
|
167 1.6600000000000D+00 -2.4184631682346D+00
|
|
168 1.6700000000000D+00 -2.4035485261364D+00
|
|
169 1.6800000000000D+00 -2.3888329810733D+00
|
|
170 1.6900000000000D+00 -2.3743119688682D+00
|
|
171 1.7000000000000D+00 -2.3599810746747D+00
|
|
172 1.7100000000000D+00 -2.3458360234070D+00
|
|
173 1.7200000000000D+00 -2.3318726708096D+00
|
|
174 1.7300000000000D+00 -2.3180870011542D+00
|
|
175 1.7400000000000D+00 -2.3044751235544D+00
|
|
176 1.7500000000000D+00 -2.2910332717030D+00
|
|
177 1.7600000000000D+00 -2.2777578066622D+00
|
|
178 1.7700000000000D+00 -2.2646452117714D+00
|
|
179 1.7800000000000D+00 -2.2516920869555D+00
|
|
180 1.7900000000000D+00 -2.2388951433496D+00
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|
|
592 5.9100000000000D+00 1.5347156576891D-03 1.5347414700136D-03 7.0104644557194D-13
|
|
593 5.9200000000000D+00 1.5132754716953D-03 1.5133008593874D-03 6.6277373614592D-13
|
|
594 5.9300000000000D+00 1.4921408481601D-03 1.4921658182881D-03 6.2659340790242D-13
|
|
595 5.9400000000000D+00 1.4713073314318D-03 1.4713318909455D-03 5.9239090622834D-13
|
|
596 5.9500000000000D+00 1.4507705324942D-03 1.4507946882265D-03 5.6005794539231D-13
|
|
597 5.9600000000000D+00 1.4305261279272D-03 1.4305498865963D-03 5.2949193302940D-13
|
|
598 5.9700000000000D+00 1.4105698589410D-03 1.4105932271523D-03 5.0059623319283D-13
|
|
599 5.9800000000000D+00 1.3908975303667D-03 1.3909205146145D-03 4.7327959362221D-13
|
|
600 5.9900000000000D+00 1.3715050096640D-03 1.3715276163337D-03 4.4745561870134D-13
|
|
<INPUT>
|
|
#
|
|
#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
#scalar-relativistic version 3.3.1 12/12/2017
|
|
#
|
|
#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 -1012 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 -0.39980 4 9 6.40000
|
|
1 1.71000 -0.15298 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
|
|
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>
|
|
|
|
END_PSP
|