mirror of https://gitlab.com/QEF/q-e.git
74 lines
5.9 KiB
Plaintext
74 lines
5.9 KiB
Plaintext
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
|
|
-6.00 0.0000059 397.6965618 -397.2431476 0.4534142
|
|
-5.83 0.0000072 397.6965614 -397.2403633 0.4561981
|
|
-5.67 0.0000275 397.6965597 -397.2429111 0.4536486
|
|
-5.50 0.0000731 397.6965534 -397.2408180 0.4557354
|
|
-5.33 0.0001407 397.6965356 -397.2422734 0.4542622
|
|
-5.17 0.0002369 397.6964959 -397.2415849 0.4549110
|
|
-5.00 0.0003881 397.6964192 -397.2414196 0.4549996
|
|
-4.83 0.0006207 397.6962820 -397.2424220 0.4538600
|
|
-4.67 0.0009459 397.6960485 -397.2406220 0.4554265
|
|
-4.50 0.0013897 397.6956685 -397.2430682 0.4526003
|
|
-4.33 0.0020375 397.6950730 -397.2401389 0.4549341
|
|
-4.17 0.0030121 397.6941611 -397.2433001 0.4508609
|
|
-4.00 0.0044186 397.6927819 -397.2401455 0.4526364
|
|
-3.83 0.0063853 397.6907186 -397.2430065 0.4477122
|
|
-3.67 0.0092064 397.6876659 -397.2406821 0.4469839
|
|
-3.50 0.0133699 397.6831852 -397.2422238 0.4409614
|
|
-3.33 0.0194277 397.6766313 -397.2416361 0.4349951
|
|
-3.17 0.0280178 397.6670679 -397.2411329 0.4259349
|
|
-3.00 0.0402556 397.6531646 -397.2427665 0.4103981
|
|
-2.83 0.0581569 397.6330201 -397.2400161 0.3930040
|
|
-2.67 0.0846092 397.6038539 -397.2437619 0.3600919
|
|
-2.50 0.1232705 397.5615657 -397.2391878 0.3223779
|
|
-2.33 0.1793849 397.5001647 -397.2443195 0.2558452
|
|
-2.17 0.2614273 397.4109434 -397.2389184 0.1720250
|
|
-2.00 0.3819261 397.2811674 -397.2442164 0.0369510
|
|
-1.83 0.5564997 397.0921693 -397.2393750 -0.1472057
|
|
-1.67 0.8030870 396.8169665 -397.2433574 -0.4263909
|
|
-1.50 1.1433591 396.4174916 -397.2406195 -0.8231279
|
|
-1.33 1.6018396 395.8412742 -397.2418837 -1.4006095
|
|
-1.17 2.1926181 395.0178500 -397.2429530 -2.2251030
|
|
-1.00 2.8922266 393.8569626 -397.2428618 -3.3858992
|
|
-0.83 3.6214178 392.2524201 -397.2379868 -4.9855667
|
|
-0.67 4.2695030 390.0939277 -397.1698399 -7.0759122
|
|
-0.50 4.7556451 387.2832225 -397.8076104 -10.5243879
|
|
-0.33 5.0665936 383.7459497 -398.7357646 -14.9898149
|
|
-0.17 5.2331495 379.4340274 -397.8150672 -18.3810398
|
|
0.00 5.2852972 374.3215364 -393.8803361 -19.5587998
|
|
0.17 5.2333986 368.4003541 -386.7805748 -18.3802207
|
|
0.33 5.0676084 361.6785582 -376.6667799 -14.9882216
|
|
0.50 4.7581376 354.1819480 -364.7041333 -10.5221853
|
|
0.67 4.2740429 345.9583807 -353.0318704 -7.0734897
|
|
0.83 3.6282323 337.0819019 -342.0655249 -4.9836230
|
|
1.00 2.9011211 327.6504314 -331.0359076 -3.3854762
|
|
1.17 2.2030391 317.7739498 -320.0015064 -2.2275566
|
|
1.33 1.6130663 307.5584173 -308.9659447 -1.4075274
|
|
1.50 1.1546935 297.0939663 -297.9301882 -0.8362218
|
|
1.67 0.8139435 286.4510433 -286.8984337 -0.4473904
|
|
1.83 0.5664322 275.6821901 -275.8599589 -0.1777689
|
|
2.00 0.3906620 264.8256135 -264.8303080 -0.0046945
|
|
2.17 0.2688842 253.9084769 -253.7905176 0.1179593
|
|
2.33 0.1856230 242.9496419 -242.7614263 0.1882156
|
|
2.50 0.1284131 231.9620290 -231.7218022 0.2402268
|
|
2.67 0.0887960 220.9545134 -220.6918840 0.2626294
|
|
2.83 0.0615360 209.9332323 -209.6536458 0.2795865
|
|
3.00 0.0429756 198.9024096 -198.6219038 0.2805058
|
|
3.17 0.0302055 187.8649273 -187.5857779 0.2791494
|
|
3.33 0.0211760 176.8227686 -176.5517888 0.2709798
|
|
3.50 0.0147501 165.7773316 -165.5178840 0.2594476
|
|
3.67 0.0102842 154.7296091 -154.4818499 0.2477591
|
|
3.83 0.0072218 143.6802925 -143.4496819 0.2306105
|
|
4.00 0.0050633 132.6298577 -132.4123286 0.2175291
|
|
4.17 0.0035038 121.5786395 -121.3809909 0.1976486
|
|
4.33 0.0024097 110.5268783 -110.3433373 0.1835410
|
|
4.50 0.0016717 99.4747432 -99.3117742 0.1629690
|
|
4.67 0.0011591 88.4223491 -88.2748357 0.1475134
|
|
4.83 0.0007792 77.3697757 -77.2421433 0.1276324
|
|
5.00 0.0005034 66.3170815 -66.2066485 0.1104330
|
|
5.17 0.0003201 55.2643090 -55.1723214 0.0919876
|
|
5.33 0.0002003 44.2114867 -44.1385176 0.0729691
|
|
5.50 0.0001137 33.1586332 -33.1025698 0.0560634
|
|
5.67 0.0000517 22.1057620 -22.0701705 0.0355915
|
|
5.83 0.0000180 11.0528825 -11.0331304 0.0197521
|