mirror of https://github.com/abinit/abinit.git
1668 lines
89 KiB
Plaintext
1668 lines
89 KiB
Plaintext
Mg ONCVPSP r_core= 1.16 1.56
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12.0000 10.0000 150902 zatom,zion,pspd
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8 11 1 4 400 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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3.99000000 0.00000000 0.00000000 rchrg fchrg qchrg
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2 2 0 0 0 nproj
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1 extension_switch
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0 2.5680490201448D+00 -8.0594974355605D-01
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1 0.0000000000000D+00 8.8953965748928D-08 1.9105760307170D-09
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2 1.0000000000000D-02 -1.1804933266402D-01 2.8332460306375D-02
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3 2.0000000000000D-02 -2.3410043274413D-01 5.6737021678083D-02
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4 3.0000000000000D-02 -3.4620066709901D-01 8.5284379032103D-02
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5 4.0000000000000D-02 -4.5248755512008D-01 1.1404244022984D-01
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6 5.0000000000000D-02 -5.5123125263996D-01 1.4307499514861D-01
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7 6.0000000000000D-02 -6.4087399035599D-01 1.7244045847258D-01
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8 7.0000000000000D-02 -7.2006555896387D-01 2.0219070847526D-01
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9 8.0000000000000D-02 -7.8769402215032D-01 2.3237004215472D-01
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11 1.0000000000000D-01 -8.8515055717439D-01 2.9414992916487D-01
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65 6.4000000000000D-01 6.6280041780579D-01 1.3798146973055D+00
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66 6.5000000000000D-01 8.5143460373833D-01 1.3668790055991D+00
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67 6.6000000000000D-01 1.0329731602734D+00 1.3523110352886D+00
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68 6.7000000000000D-01 1.2047340672066D+00 1.3361026581425D+00
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312 3.1100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
313 3.1200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
314 3.1300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
315 3.1400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
316 3.1500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
317 3.1600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
318 3.1700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
319 3.1800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
320 3.1900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
321 3.2000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
322 3.2100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
323 3.2200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
324 3.2300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
325 3.2400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
326 3.2500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
327 3.2600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
328 3.2700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
329 3.2800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
330 3.2900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
331 3.3000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
332 3.3100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
333 3.3200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
334 3.3300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
335 3.3400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
336 3.3500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
337 3.3600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
338 3.3700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
339 3.3800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
340 3.3900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
341 3.4000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
342 3.4100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
343 3.4200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
344 3.4300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
345 3.4400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
346 3.4500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
347 3.4600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
348 3.4700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
349 3.4800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
350 3.4900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
351 3.5000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
352 3.5100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
353 3.5200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
354 3.5300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
355 3.5400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
356 3.5500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
357 3.5600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
358 3.5700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
359 3.5800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
360 3.5900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
361 3.6000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
362 3.6100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
363 3.6200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
364 3.6300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
365 3.6400000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
366 3.6500000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
367 3.6600000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
368 3.6700000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
369 3.6800000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
370 3.6900000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
371 3.7000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
372 3.7100000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
373 3.7200000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
374 3.7300000000000D+00 0.0000000000000D+00 0.0000000000000D+00
|
|
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
|
|
4
|
|
1 0.0000000000000D+00 -1.9806644297684D+01
|
|
2 1.0000000000000D-02 -1.9808189848045D+01
|
|
3 2.0000000000000D-02 -1.9811821704956D+01
|
|
4 3.0000000000000D-02 -1.9815990794625D+01
|
|
5 4.0000000000000D-02 -1.9818498355870D+01
|
|
6 5.0000000000000D-02 -1.9817202320385D+01
|
|
7 6.0000000000000D-02 -1.9810436754016D+01
|
|
8 7.0000000000000D-02 -1.9797185406665D+01
|
|
9 8.0000000000000D-02 -1.9777050418477D+01
|
|
10 9.0000000000000D-02 -1.9750109959527D+01
|
|
11 1.0000000000000D-01 -1.9716748908076D+01
|
|
12 1.1000000000000D-01 -1.9677512166740D+01
|
|
13 1.2000000000000D-01 -1.9632998606307D+01
|
|
14 1.3000000000000D-01 -1.9583794577526D+01
|
|
15 1.4000000000000D-01 -1.9530438092846D+01
|
|
16 1.5000000000000D-01 -1.9473403635652D+01
|
|
17 1.6000000000000D-01 -1.9413099301169D+01
|
|
18 1.7000000000000D-01 -1.9349870403978D+01
|
|
19 1.8000000000000D-01 -1.9284005828094D+01
|
|
20 1.9000000000000D-01 -1.9215744970226D+01
|
|
21 2.0000000000000D-01 -1.9145284167691D+01
|
|
22 2.1000000000000D-01 -1.9072782135201D+01
|
|
23 2.2000000000000D-01 -1.8998364293996D+01
|
|
24 2.3000000000000D-01 -1.8922126066393D+01
|
|
25 2.4000000000000D-01 -1.8844135302316D+01
|
|
26 2.5000000000000D-01 -1.8764434048673D+01
|
|
27 2.6000000000000D-01 -1.8683039893628D+01
|
|
28 2.7000000000000D-01 -1.8599947129051D+01
|
|
29 2.8000000000000D-01 -1.8515127978886D+01
|
|
30 2.9000000000000D-01 -1.8428534136801D+01
|
|
31 3.0000000000000D-01 -1.8340098837525D+01
|
|
32 3.1000000000000D-01 -1.8249739646770D+01
|
|
33 3.2000000000000D-01 -1.8157362089856D+01
|
|
34 3.3000000000000D-01 -1.8062864148456D+01
|
|
35 3.4000000000000D-01 -1.7966141543124D+01
|
|
36 3.5000000000000D-01 -1.7867093597619D+01
|
|
37 3.6000000000000D-01 -1.7765629366428D+01
|
|
38 3.7000000000000D-01 -1.7661673618963D+01
|
|
39 3.8000000000000D-01 -1.7555172231585D+01
|
|
40 3.9000000000000D-01 -1.7446096554475D+01
|
|
41 4.0000000000000D-01 -1.7334446397540D+01
|
|
42 4.1000000000000D-01 -1.7220251408902D+01
|
|
43 4.2000000000000D-01 -1.7103570781635D+01
|
|
44 4.3000000000000D-01 -1.6984491392912D+01
|
|
45 4.4000000000000D-01 -1.6863124627852D+01
|
|
46 4.5000000000000D-01 -1.6739602246317D+01
|
|
47 4.6000000000000D-01 -1.6614071702741D+01
|
|
48 4.7000000000000D-01 -1.6486691325621D+01
|
|
49 4.8000000000000D-01 -1.6357625713382D+01
|
|
50 4.9000000000000D-01 -1.6227041621797D+01
|
|
51 5.0000000000000D-01 -1.6095104522340D+01
|
|
52 5.1000000000000D-01 -1.5961975916372D+01
|
|
53 5.2000000000000D-01 -1.5827811408422D+01
|
|
54 5.3000000000000D-01 -1.5692759480030D+01
|
|
55 5.4000000000000D-01 -1.5556960865337D+01
|
|
56 5.5000000000000D-01 -1.5420548409536D+01
|
|
57 5.6000000000000D-01 -1.5283647287591D+01
|
|
58 5.7000000000000D-01 -1.5146375468678D+01
|
|
59 5.8000000000000D-01 -1.5008844327095D+01
|
|
60 5.9000000000000D-01 -1.4871159319004D+01
|
|
61 6.0000000000000D-01 -1.4733420663589D+01
|
|
62 6.1000000000000D-01 -1.4595723984857D+01
|
|
63 6.2000000000000D-01 -1.4458160885656D+01
|
|
64 6.3000000000000D-01 -1.4320819437714D+01
|
|
65 6.4000000000000D-01 -1.4183784581022D+01
|
|
66 6.5000000000000D-01 -1.4047138432635D+01
|
|
67 6.6000000000000D-01 -1.3910960509598D+01
|
|
68 6.7000000000000D-01 -1.3775327873587D+01
|
|
69 6.8000000000000D-01 -1.3640315206315D+01
|
|
70 6.9000000000000D-01 -1.3505994825425D+01
|
|
71 7.0000000000000D-01 -1.3372436650447D+01
|
|
72 7.1000000000000D-01 -1.3239708128005D+01
|
|
73 7.2000000000000D-01 -1.3107874124751D+01
|
|
74 7.3000000000000D-01 -1.2976996795799D+01
|
|
75 7.4000000000000D-01 -1.2847135435652D+01
|
|
76 7.5000000000000D-01 -1.2718346318042D+01
|
|
77 7.6000000000000D-01 -1.2590682530500D+01
|
|
78 7.7000000000000D-01 -1.2464193809110D+01
|
|
79 7.8000000000000D-01 -1.2338926378632D+01
|
|
80 7.9000000000000D-01 -1.2214922803011D+01
|
|
81 8.0000000000000D-01 -1.2092221851242D+01
|
|
82 8.1000000000000D-01 -1.1970858383538D+01
|
|
83 8.2000000000000D-01 -1.1850863262793D+01
|
|
84 8.3000000000000D-01 -1.1732263296202D+01
|
|
85 8.4000000000000D-01 -1.1615081211832D+01
|
|
86 8.5000000000000D-01 -1.1499335674502D+01
|
|
87 8.6000000000000D-01 -1.1385041344830D+01
|
|
88 8.7000000000000D-01 -1.1272208984372D+01
|
|
89 8.8000000000000D-01 -1.1160845608661D+01
|
|
90 8.9000000000000D-01 -1.1050954688430D+01
|
|
91 9.0000000000000D-01 -1.0942536397533D+01
|
|
92 9.1000000000000D-01 -1.0835587904111D+01
|
|
93 9.2000000000000D-01 -1.0730103699443D+01
|
|
94 9.3000000000000D-01 -1.0626075956809D+01
|
|
95 9.4000000000000D-01 -1.0523494910801D+01
|
|
96 9.5000000000000D-01 -1.0422349245875D+01
|
|
97 9.6000000000000D-01 -1.0322626481766D+01
|
|
98 9.7000000000000D-01 -1.0224313342815D+01
|
|
99 9.8000000000000D-01 -1.0127396098257D+01
|
|
100 9.9000000000000D-01 -1.0031860861294D+01
|
|
101 1.0000000000000D+00 -9.9376938360122D+00
|
|
102 1.0100000000000D+00 -9.8448815032549D+00
|
|
103 1.0200000000000D+00 -9.7534107388183D+00
|
|
104 1.0300000000000D+00 -9.6632688600302D+00
|
|
105 1.0400000000000D+00 -9.5744435995133D+00
|
|
106 1.0500000000000D+00 -9.4869230077169D+00
|
|
107 1.0600000000000D+00 -9.4006952880845D+00
|
|
108 1.0700000000000D+00 -9.3157485705713D+00
|
|
109 1.0800000000000D+00 -9.2320706354252D+00
|
|
110 1.0900000000000D+00 -9.1496485789039D+00
|
|
111 1.1000000000000D+00 -9.0684685229418D+00
|
|
112 1.1100000000000D+00 -8.9885149746702D+00
|
|
113 1.1200000000000D+00 -8.9097715629900D+00
|
|
114 1.1300000000000D+00 -8.8322225199354D+00
|
|
115 1.1400000000000D+00 -8.7558538876645D+00
|
|
116 1.1500000000000D+00 -8.6806530722498D+00
|
|
117 1.1600000000000D+00 -8.6066080533396D+00
|
|
118 1.1700000000000D+00 -8.5337065309567D+00
|
|
119 1.1800000000000D+00 -8.4619348502619D+00
|
|
120 1.1900000000000D+00 -8.3912803234782D+00
|
|
121 1.2000000000000D+00 -8.3217313107607D+00
|
|
122 1.2100000000000D+00 -8.2532754163800D+00
|
|
123 1.2200000000000D+00 -8.1858998926081D+00
|
|
124 1.2300000000000D+00 -8.1195915018203D+00
|
|
125 1.2400000000000D+00 -8.0543363862176D+00
|
|
126 1.2500000000000D+00 -7.9901199944270D+00
|
|
127 1.2600000000000D+00 -7.9269270225472D+00
|
|
128 1.2700000000000D+00 -7.8647413739568D+00
|
|
129 1.2800000000000D+00 -7.8035461355568D+00
|
|
130 1.2900000000000D+00 -7.7433235704495D+00
|
|
131 1.3000000000000D+00 -7.6840551270412D+00
|
|
132 1.3100000000000D+00 -7.6257214645524D+00
|
|
133 1.3200000000000D+00 -7.5683024954146D+00
|
|
134 1.3300000000000D+00 -7.5117774447493D+00
|
|
135 1.3400000000000D+00 -7.4561249271323D+00
|
|
136 1.3500000000000D+00 -7.4013230407151D+00
|
|
137 1.3600000000000D+00 -7.3473494775307D+00
|
|
138 1.3700000000000D+00 -7.2941816496520D+00
|
|
139 1.3800000000000D+00 -7.2417968287962D+00
|
|
140 1.3900000000000D+00 -7.1901722976051D+00
|
|
141 1.4000000000000D+00 -7.1392855099427D+00
|
|
142 1.4100000000000D+00 -7.0891142574131D+00
|
|
143 1.4200000000000D+00 -7.0396368394393D+00
|
|
144 1.4300000000000D+00 -6.9908322340397D+00
|
|
145 1.4400000000000D+00 -6.9426802680705D+00
|
|
146 1.4500000000000D+00 -6.8951617839642D+00
|
|
147 1.4600000000000D+00 -6.8482588040756D+00
|
|
148 1.4700000000000D+00 -6.8019546905138D+00
|
|
149 1.4800000000000D+00 -6.7562343020721D+00
|
|
150 1.4900000000000D+00 -6.7110841516756D+00
|
|
151 1.5000000000000D+00 -6.6664925665870D+00
|
|
152 1.5100000000000D+00 -6.6224497902053D+00
|
|
153 1.5200000000000D+00 -6.5789482447096D+00
|
|
154 1.5300000000000D+00 -6.5359824333100D+00
|
|
155 1.5400000000000D+00 -6.4935496705280D+00
|
|
156 1.5500000000000D+00 -6.4516495727594D+00
|
|
157 1.5600000000000D+00 -6.4102827798743D+00
|
|
158 1.5700000000000D+00 -6.3694489314535D+00
|
|
159 1.5800000000000D+00 -6.3291380557352D+00
|
|
160 1.5900000000000D+00 -6.2893334407208D+00
|
|
161 1.6000000000000D+00 -6.2500244900029D+00
|
|
162 1.6100000000000D+00 -6.2112042974659D+00
|
|
163 1.6200000000000D+00 -6.1728637966106D+00
|
|
164 1.6300000000000D+00 -6.1349936264558D+00
|
|
165 1.6400000000000D+00 -6.0975852235404D+00
|
|
166 1.6500000000000D+00 -6.0606302530988D+00
|
|
167 1.6600000000000D+00 -6.0241205004578D+00
|
|
168 1.6700000000000D+00 -5.9880479510741D+00
|
|
169 1.6800000000000D+00 -5.9524047904076D+00
|
|
170 1.6900000000000D+00 -5.9171833876453D+00
|
|
171 1.7000000000000D+00 -5.8823762915135D+00
|
|
172 1.7100000000000D+00 -5.8479762260066D+00
|
|
173 1.7200000000000D+00 -5.8139760857204D+00
|
|
174 1.7300000000000D+00 -5.7803689308751D+00
|
|
175 1.7400000000000D+00 -5.7471479824582D+00
|
|
176 1.7500000000000D+00 -5.7143066180282D+00
|
|
177 1.7600000000000D+00 -5.6818383676180D+00
|
|
178 1.7700000000000D+00 -5.6497369093257D+00
|
|
179 1.7800000000000D+00 -5.6179960650479D+00
|
|
180 1.7900000000000D+00 -5.5866097964184D+00
|
|
181 1.8000000000000D+00 -5.5555722008342D+00
|
|
182 1.8100000000000D+00 -5.5248775075003D+00
|
|
183 1.8200000000000D+00 -5.4945200735612D+00
|
|
184 1.8300000000000D+00 -5.4644943803351D+00
|
|
185 1.8400000000000D+00 -5.4347950296421D+00
|
|
186 1.8500000000000D+00 -5.4054167402448D+00
|
|
187 1.8600000000000D+00 -5.3763543444097D+00
|
|
188 1.8700000000000D+00 -5.3476027845826D+00
|
|
189 1.8800000000000D+00 -5.3191571102257D+00
|
|
190 1.8900000000000D+00 -5.2910124747527D+00
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|
|
375 3.7400000000000D+00 3.2705941308167D-02
|
|
376 3.7500000000000D+00 3.2322136627746D-02
|
|
377 3.7600000000000D+00 3.1942327287963D-02
|
|
378 3.7700000000000D+00 3.1566483530229D-02
|
|
379 3.7800000000000D+00 3.1194575548857D-02
|
|
380 3.7900000000000D+00 3.0826573498239D-02
|
|
381 3.8000000000000D+00 3.0462447500006D-02
|
|
382 3.8100000000000D+00 3.0102167649863D-02
|
|
383 3.8200000000000D+00 2.9745704024406D-02
|
|
384 3.8300000000000D+00 2.9393026687761D-02
|
|
385 3.8400000000000D+00 2.9044105698129D-02
|
|
386 3.8500000000000D+00 2.8698911114176D-02
|
|
387 3.8600000000000D+00 2.8357413001245D-02
|
|
388 3.8700000000000D+00 2.8019581437475D-02
|
|
389 3.8800000000000D+00 2.7685386519764D-02
|
|
390 3.8900000000000D+00 2.7354798369662D-02
|
|
391 3.9000000000000D+00 2.7027787139039D-02
|
|
392 3.9100000000000D+00 2.6704323015666D-02
|
|
393 3.9200000000000D+00 2.6384376228661D-02
|
|
394 3.9300000000000D+00 2.6067917053803D-02
|
|
395 3.9400000000000D+00 2.5754915818757D-02
|
|
396 3.9500000000000D+00 2.5445342908087D-02
|
|
397 3.9600000000000D+00 2.5139168768208D-02
|
|
398 3.9700000000000D+00 2.4836363912185D-02
|
|
399 3.9800000000000D+00 2.4536898924426D-02
|
|
400 3.9900000000000D+00 2.4240744465236D-02
|
|
|
|
<INPUT>
|
|
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
|
|
scalar-relativistic version 3.2.2 08/07/2015
|
|
|
|
|
|
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
|
|
Mg 12.00 1 3 4 psp8
|
|
#
|
|
# n l f energy (Ha)
|
|
1 0 2.00 -4.6291303D+01
|
|
2 0 2.00 -2.9342667D+00
|
|
2 1 6.00 -1.7130252D+00
|
|
3 0 2.00 -1.7292379D-01
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
1
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.15 -2.93 4 8 9.10
|
|
1 1.55 -1.71 4 8 9.00
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.10 0.00
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.7613
|
|
1 2 3.0000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
0 0.00 0.00
|
|
#
|
|
# LOG DERIVATIVE ANALYSIS
|
|
# epsh1, epsh2, depsh
|
|
-12.00 12.00 0.02
|
|
#
|
|
# OUTPUT GRID
|
|
# rlmax, drl
|
|
4.00 0.01
|
|
#
|
|
# TEST CONFIGURATIONS
|
|
# ncnf
|
|
0
|
|
# nvcnf
|
|
# n l f
|
|
|
|
</INPUT>
|
|
|