mirror of https://github.com/abinit/abinit.git
3066 lines
234 KiB
Plaintext
3066 lines
234 KiB
Plaintext
C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
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6.0000 4.0000 160922 zatom,zion,pspd
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8 11 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg
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2 2 0 0 0 nproj
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1 1 extension_switch
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0 5.3850692506017D+00 6.1907379027076D-01
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1 0.0000000000000D+00 2.3696850037780D-10 -7.6948424021506D-10
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2 1.0000000000000D-02 5.9294776150644D-02 8.2728590571259D-03
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3 2.0000000000000D-02 1.1854115354506D-01 1.6379620002482D-02
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4 3.0000000000000D-02 1.7769026605274D-01 2.4156354956988D-02
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5 4.0000000000000D-02 2.3669231907185D-01 3.1443454910093D-02
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361 3.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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362 3.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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363 3.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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364 3.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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365 3.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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366 3.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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367 3.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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368 3.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
369 3.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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370 3.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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371 3.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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372 3.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
373 3.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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374 3.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
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375 3.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
376 3.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
377 3.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
378 3.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
379 3.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
380 3.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
381 3.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
382 3.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
383 3.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
384 3.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
385 3.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
386 3.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
387 3.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
388 3.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
389 3.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
390 3.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
391 3.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
392 3.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
393 3.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
394 3.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
395 3.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
396 3.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
397 3.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
398 3.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
399 3.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
400 3.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
401 4.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
402 4.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
403 4.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
404 4.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
405 4.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
406 4.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
407 4.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
408 4.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
409 4.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
410 4.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
411 4.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
412 4.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
413 4.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
414 4.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
415 4.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
416 4.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
417 4.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
418 4.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
419 4.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
420 4.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
421 4.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
422 4.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
423 4.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
424 4.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
425 4.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
426 4.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
427 4.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
428 4.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
429 4.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
430 4.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
431 4.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
432 4.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
433 4.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
434 4.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
435 4.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
436 4.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
437 4.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
438 4.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
439 4.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
440 4.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
441 4.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
442 4.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
443 4.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
444 4.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
445 4.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
446 4.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
447 4.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
448 4.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
449 4.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
450 4.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
451 4.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
452 4.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
453 4.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
454 4.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
455 4.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
456 4.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
457 4.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
458 4.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
459 4.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
460 4.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
461 4.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
462 4.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
463 4.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
464 4.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
465 4.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
466 4.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
467 4.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
468 4.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
469 4.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
470 4.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
471 4.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
472 4.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
473 4.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
474 4.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
475 4.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
476 4.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
477 4.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
478 4.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
479 4.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
480 4.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
481 4.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
482 4.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
483 4.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
484 4.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
485 4.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
486 4.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
487 4.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
488 4.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
489 4.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
490 4.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
491 4.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
492 4.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
493 4.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
494 4.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
495 4.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
497 4.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
498 4.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
499 4.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
501 5.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
502 5.0100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
503 5.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
505 5.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
507 5.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
509 5.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
511 5.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
513 5.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
515 5.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
516 5.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
517 5.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
518 5.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
519 5.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
520 5.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
521 5.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
522 5.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
523 5.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
524 5.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
525 5.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
526 5.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
527 5.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
528 5.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
529 5.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
530 5.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
531 5.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
532 5.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
533 5.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
534 5.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
535 5.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
536 5.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
537 5.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
538 5.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
539 5.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
540 5.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
541 5.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
542 5.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
543 5.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
544 5.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
545 5.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
546 5.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
547 5.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
548 5.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
549 5.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
550 5.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
551 5.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
552 5.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
553 5.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
554 5.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
555 5.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
556 5.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
557 5.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
558 5.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
559 5.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
560 5.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
561 5.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
562 5.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
563 5.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
564 5.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
565 5.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
566 5.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
567 5.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
568 5.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
569 5.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
570 5.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
571 5.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
572 5.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
573 5.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
574 5.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
575 5.7400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
576 5.7500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
577 5.7600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
578 5.7700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
579 5.7800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
580 5.7900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
581 5.8000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
582 5.8100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
583 5.8200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
584 5.8300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
585 5.8400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
586 5.8500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
587 5.8600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
588 5.8700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
589 5.8800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
590 5.8900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
591 5.9000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
592 5.9100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
593 5.9200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
594 5.9300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
595 5.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
596 5.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
597 5.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
598 5.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
599 5.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
600 5.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
4
|
|
1 0.0000000000000D+00 -5.4303237665270D+00
|
|
2 1.0000000000000D-02 -5.4300803079807D+00
|
|
3 2.0000000000000D-02 -5.4293510845079D+00
|
|
4 3.0000000000000D-02 -5.4281395500241D+00
|
|
5 4.0000000000000D-02 -5.4264513811368D+00
|
|
6 5.0000000000000D-02 -5.4242943651598D+00
|
|
7 6.0000000000000D-02 -5.4216782469471D+00
|
|
8 7.0000000000000D-02 -5.4186145406122D+00
|
|
9 8.0000000000000D-02 -5.4151163122006D+00
|
|
10 9.0000000000000D-02 -5.4111979399818D+00
|
|
11 1.0000000000000D-01 -5.4068748593818D+00
|
|
12 1.1000000000000D-01 -5.4021632996755D+00
|
|
13 1.2000000000000D-01 -5.3970800193023D+00
|
|
14 1.3000000000000D-01 -5.3916420461943D+00
|
|
15 1.4000000000000D-01 -5.3858664288493D+00
|
|
16 1.5000000000000D-01 -5.3797700029840D+00
|
|
17 1.6000000000000D-01 -5.3733691777119D+00
|
|
18 1.7000000000000D-01 -5.3666797441657D+00
|
|
19 1.8000000000000D-01 -5.3597167085288D+00
|
|
20 1.9000000000000D-01 -5.3524941505142D+00
|
|
21 2.0000000000000D-01 -5.3450251074437D+00
|
|
22 2.1000000000000D-01 -5.3373214834283D+00
|
|
23 2.2000000000000D-01 -5.3293939824489D+00
|
|
24 2.3000000000000D-01 -5.3212520637250D+00
|
|
25 2.4000000000000D-01 -5.3129039174048D+00
|
|
26 2.5000000000000D-01 -5.3043564583407D+00
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495 4.9400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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496 4.9500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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497 4.9600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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498 4.9700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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499 4.9800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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500 4.9900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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503 5.0200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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504 5.0300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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505 5.0400000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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506 5.0500000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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507 5.0600000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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508 5.0700000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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509 5.0800000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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510 5.0900000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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511 5.1000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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512 5.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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513 5.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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514 5.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
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|
|
597 5.9600000000000D+00 2.6041477928207D-04 2.6042799632086D-04 0.0000000000000D+00
|
|
598 5.9700000000000D+00 2.5628404746237D-04 2.5629706579304D-04 0.0000000000000D+00
|
|
599 5.9800000000000D+00 2.5222035290145D-04 2.5223317560603D-04 0.0000000000000D+00
|
|
600 5.9900000000000D+00 2.4822257794645D-04 2.4823520805743D-04 0.0000000000000D+00
|
|
<INPUT>
|
|
#
|
|
#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
#scalar-relativistic version 3.2.3 08/16/2016
|
|
#
|
|
#While it is not required under the terms of the GNU GPL, it is
|
|
#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
|
|
#in any publication utilizing these pseudopotentials.
|
|
#
|
|
# ATOM AND REFERENCE CONFIGURATION
|
|
# atsym z nc nv iexc psfile
|
|
C 6.00 1 2 4 psp8
|
|
#
|
|
# n l f
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
1
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.50000 -0.50533 4 7 7.00000
|
|
1 1.70000 -0.19424 4 8 7.00000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.50000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.00000
|
|
1 2 1.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 4.00000 1.55000
|
|
#
|
|
# 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
|
|
|