||
4.尝试选ecutwfc=70, degauss=0.01
3. degauss =0.01, ecutrho默认4*ecutwfc情形下,对ecutwfc的测试
优化后的结构:
schx.dyn_60: omega( 1) = -0.721645 [THz] = -24.071487 [cm-1]
schx.dyn_60: omega( 2) = 1.221566 [THz] = 40.747071 [cm-1]
schx.dyn_60: omega( 3) = 1.221566 [THz] = 40.747071 [cm-1]
schx.dyn_60: omega( 4) = 9.115470 [THz] = 304.059358 [cm-1]
schx.dyn_60: omega( 5) = 9.115470 [THz] = 304.059358 [cm-1]
schx.dyn_60: omega( 6) = 17.450503 [THz] = 582.086118 [cm-1]
优化前结构的测试:
schx.dyn_60: omega( 1) = -0.719278 [THz] = -23.992532 [cm-1]
schx.dyn_60: omega( 2) = 1.228175 [THz] = 40.967501 [cm-1]
schx.dyn_60: omega( 3) = 1.228175 [THz] = 40.967501 [cm-1]
schx.dyn_60: omega( 4) = 9.148779 [THz] = 305.170406 [cm-1]
schx.dyn_60: omega( 5) = 9.148779 [THz] = 305.170406 [cm-1]
schx.dyn_60: omega( 6) = 17.431813 [THz] = 581.462679 [cm-1]
schx.dyn_60: omega( 7) = 41.516451 [THz] = 1384.839731 [cm-1]
.........................
schx.dyn_70: omega( 1) = -0.736797 [THz] = -24.576902 [cm-1]
schx.dyn_70: omega( 2) = 1.202627 [THz] = 40.115327 [cm-1]
schx.dyn_70: omega( 3) = 1.202627 [THz] = 40.115327 [cm-1]
schx.dyn_70: omega( 4) = 9.149648 [THz] = 305.199418 [cm-1]
schx.dyn_70: omega( 5) = 9.149648 [THz] = 305.199418 [cm-1]
schx.dyn_70: omega( 6) = 17.430574 [THz] = 581.421353 [cm-1]
schx.dyn_70: omega( 7) = 41.510175 [THz] = 1384.630395 [cm-1]
schx.dyn_70: omega( 8) = 41.510175 [THz] = 1384.630395 [cm-1]
2. ecutwfc=60,ecutrho= 200;degauss参数对gammma点频率的影响
0.01情形
schx.dyn_200: omega( 1) = -0.712998 [THz] = -23.783048 [cm-1]
schx.dyn_200: omega( 2) = 1.247690 [THz] = 41.618463 [cm-1]
schx.dyn_200: omega( 3) = 1.247690 [THz] = 41.618463 [cm-1]
schx.dyn_200: omega( 4) = 9.118744 [THz] = 304.168556 [cm-1]
schx.dyn_200: omega( 5) = 9.118744 [THz] = 304.168556 [cm-1]
schx.dyn_200: omega( 6) = 17.451324 [THz] = 582.113507 [cm-1]
schx.dyn_200: omega( 7) = 41.720420 [THz] = 1391.643405 [cm-1]
...........................................
schx.dyn_0.02: omega( 1) = -0.715433 [THz] = -23.864292 [cm-1]
schx.dyn_0.02: omega( 2) = 1.241939 [THz] = 41.426621 [cm-1]
schx.dyn_0.02: omega( 3) = 1.241939 [THz] = 41.426621 [cm-1]
schx.dyn_0.02: omega( 4) = 9.120135 [THz] = 304.214971 [cm-1]
schx.dyn_0.02: omega( 5) = 9.120135 [THz] = 304.214971 [cm-1]
schx.dyn_0.02: omega( 6) = 17.444942 [THz] = 581.900618 [cm-1]
................................
schx.dyn_0.03: omega( 1) = -0.717144 [THz] = -23.921338 [cm-1]
schx.dyn_0.03: omega( 2) = 1.238890 [THz] = 41.324937 [cm-1]
schx.dyn_0.03: omega( 3) = 1.238890 [THz] = 41.324937 [cm-1]
schx.dyn_0.03: omega( 4) = 9.134251 [THz] = 304.685817 [cm-1]
schx.dyn_0.03: omega( 5) = 9.134251 [THz] = 304.685817 [cm-1]
schx.dyn_0.03: omega( 6) = 17.444102 [THz] = 581.872606 [cm-1]
schx.dyn_0.03: omega( 7) = 41.746337 [THz] = 1392.507917 [cm-1]
..................
schx.dyn_0.1: omega( 1) = -0.774967 [THz] = -25.850108 [cm-1]
schx.dyn_0.1: omega( 2) = 1.234979 [THz] = 41.194481 [cm-1]
schx.dyn_0.1: omega( 3) = 1.234979 [THz] = 41.194481 [cm-1]
schx.dyn_0.1: omega( 4) = 9.501564 [THz] = 316.938045 [cm-1]
schx.dyn_0.1: omega( 5) = 9.501564 [THz] = 316.938045 [cm-1]
schx.dyn_0.1: omega( 6) = 17.390385 [THz] = 580.080787 [cm-1]
schx.dyn_0.1: omega( 7) = 41.004594 [THz] = 1367.766033 [cm-1]
.......................
1. 请问, ecutrho参数 是不是对gamma点的声子频率有较大影响,这是 ecutwfc=60情形下,对 ecutrho参数的测试结果:
schx.dyn_120: omega( 1) = -1.037691 [THz] = -34.613654 [cm-1]
schx.dyn_120: omega( 2) = -1.037691 [THz] = -34.613654 [cm-1]
schx.dyn_120: omega( 3) = 0.781434 [THz] = 26.065833 [cm-1]
schx.dyn_120: omega( 4) = 9.140612 [THz] = 304.897991 [cm-1]
schx.dyn_120: omega( 5) = 9.140612 [THz] = 304.897991 [cm-1]
------------------
schx.dyn_200: omega( 1) = -0.712998 [THz] = -23.783048 [cm-1]
schx.dyn_200: omega( 2) = 1.247690 [THz] = 41.618463 [cm-1]
schx.dyn_200: omega( 3) = 1.247690 [THz] = 41.618463 [cm-1]
schx.dyn_200: omega( 4) = 9.118744 [THz] = 304.168556 [cm-1]
schx.dyn_200: omega( 5) = 9.118744 [THz] = 304.168556 [cm-1]
schx.dyn_200: omega( 6) = 17.451324 [THz] = 582.113507 [cm-1]
schx.dyn_200: omega( 7) = 41.720420 [THz] = 1391.643405 [cm-1]
--------------------
schx.dyn_240: omega( 1) = -0.721645 [THz] = -24.071481 [cm-1]
schx.dyn_240: omega( 2) = 1.221573 [THz] = 40.747289 [cm-1]
schx.dyn_240: omega( 3) = 1.221573 [THz] = 40.747289 [cm-1]
schx.dyn_240: omega( 4) = 9.115470 [THz] = 304.059354 [cm-1]
schx.dyn_240: omega( 5) = 9.115470 [THz] = 304.059354 [cm-1]
schx.dyn_240: omega( 6) = 17.450502 [THz] = 582.086101 [cm-1]
------------
schx.dyn_300: omega( 1) = -1.804513 [THz] = -60.192089 [cm-1]
schx.dyn_300: omega( 2) = 1.613233 [THz] = 53.811659 [cm-1]
schx.dyn_300: omega( 3) = 1.613233 [THz] = 53.811659 [cm-1]
schx.dyn_300: omega( 4) = 9.019021 [THz] = 300.842162 [cm-1]
schx.dyn_300: omega( 5) = 9.019021 [THz] = 300.842162 [cm-1]
schx.dyn_300: omega( 6) = 17.443207 [THz] = 581.842763 [cm-1]
schx.dyn_300: omega( 7) = 41.780081 [THz] = 1393.633492 [cm-1]
schx.dyn_300: omega( 8) = 41.780081 [THz] = 1393.633492 [cm-1]
-----------------
schx.dyn_480: omega( 1) = -1.835137 [THz] = -61.213588 [cm-1]
schx.dyn_480: omega( 2) = 1.618738 [THz] = 53.995301 [cm-1]
schx.dyn_480: omega( 3) = 1.618738 [THz] = 53.995301 [cm-1]
schx.dyn_480: omega( 4) = 8.907700 [THz] = 297.128900 [cm-1]
schx.dyn_480: omega( 5) = 8.907700 [THz] = 297.128900 [cm-1]
schx.dyn_480: omega( 6) = 17.498560 [THz] = 583.689134 [cm-1]
schx.dyn_480: omega( 7) = 41.793984 [THz] = 1394.097255 [cm-1]
schx.dyn_480: omega( 8) = 41.793984 [THz] = 1394.097255 [cm-1]
schx.dyn_480: omega( 9) = 42.572863 [THz] = 1420.077850 [cm-1]
另一次系统测试
k点测试,
(3)ecutwfc= 90, ecutrho = 760.0,degauss =0.02,
可见ecutrho参数会显著影响gamma点的频率,有正的影响;似乎采用默认的ecutrho就可以,不可为8~12倍ecutwfc.
k点影响不大
schx.dyn_11,11,11: omega( 1) = 4.155491 [THz] = 138.612260 [cm-1]
schx.dyn_11,11,11: omega( 2) = 4.155491 [THz] = 138.612260 [cm-1]
schx.dyn_11,11,11: omega( 3) = 4.155491 [THz] = 138.612260 [cm-1]
schx.dyn_11,11,11: omega( 4) = 11.949455 [THz] = 398.590924 [cm-1]
schx.dyn_11,11,11: omega( 5) = 11.949455 [THz] = 398.590924 [cm-1]
schx.dyn_11,11,11: omega( 6) = 11.949455 [THz] = 398.590924 [cm-1]
schx.dyn_11,11,11: omega( 7) = 33.106340 [THz] = 1104.308645 [cm-1]
schx.dyn_11,11,11: omega( 8) = 33.106340 [THz] = 1104.308645 [cm-1]
schx.dyn_11,11,11: omega( 9) = 33.106340 [THz] = 1104.308645 [cm-1]
schx.dyn_11,11,11: omega(10) = 40.903785 [THz] = 1364.403396 [cm-1]
.....
schx.dyn_13,13,13: omega( 1) = 4.147330 [THz] = 138.340025 [cm-1]
schx.dyn_13,13,13: omega( 2) = 4.147330 [THz] = 138.340025 [cm-1]
schx.dyn_13,13,13: omega( 3) = 4.147330 [THz] = 138.340025 [cm-1]
schx.dyn_13,13,13: omega( 4) = 12.149840 [THz] = 405.275041 [cm-1]
schx.dyn_13,13,13: omega( 5) = 12.149840 [THz] = 405.275041 [cm-1]
schx.dyn_13,13,13: omega( 6) = 12.149840 [THz] = 405.275041 [cm-1]
schx.dyn_13,13,13: omega( 7) = 32.449268 [THz] = 1082.391058 [cm-1]
schx.dyn_13,13,13: omega( 8) = 32.449268 [THz] = 1082.391058 [cm-1]
schx.dyn_13,13,13: omega( 9) = 32.449268 [THz] = 1082.391058 [cm-1]
schx.dyn_13,13,13: omega(10) = 41.158592 [THz] = 1372.902867 [cm-1]
.....
(1)degauss =0.01,ecutrho取默认值,ecutwfc=60
schx.dyn_11,11,11: omega( 1) = -1.326737 [THz] = -44.255171 [cm-1]
schx.dyn_11,11,11: omega( 2) = -1.326737 [THz] = -44.255171 [cm-1]
schx.dyn_11,11,11: omega( 3) = -1.326737 [THz] = -44.255171 [cm-1]
schx.dyn_11,11,11: omega( 4) = 12.753080 [THz] = 425.396962 [cm-1]
schx.dyn_11,11,11: omega( 5) = 12.753080 [THz] = 425.396962 [cm-1]
schx.dyn_11,11,11: omega( 6) = 12.753080 [THz] = 425.396962 [cm-1]
schx.dyn_11,11,11: omega( 7) = 33.649316 [THz] = 1122.420368 [cm-1]
schx.dyn_11,11,11: omega( 8) = 33.649316 [THz] = 1122.420368 [cm-1]
schx.dyn_11,11,11: omega( 9) = 33.649316 [THz] = 1122.420368 [cm-1]
schx.dyn_11,11,11: omega(10) = 40.827877 [THz] = 1361.871373 [cm-1]
(1)degauss =0.01,ecutrho取默认值,ecutwfc=70
schx.dyn_11,11,11: omega( 1) = -1.331286 [THz] = -44.406910 [cm-1]
schx.dyn_11,11,11: omega( 2) = -1.331286 [THz] = -44.406910 [cm-1]
schx.dyn_11,11,11: omega( 3) = -1.331286 [THz] = -44.406910 [cm-1]
schx.dyn_11,11,11: omega( 4) = 12.750487 [THz] = 425.310463 [cm-1]
schx.dyn_11,11,11: omega( 5) = 12.750487 [THz] = 425.310463 [cm-1]
schx.dyn_11,11,11: omega( 6) = 12.750487 [THz] = 425.310463 [cm-1]
schx.dyn_11,11,11: omega( 7) = 33.623972 [THz] = 1121.574975 [cm-1]
schx.dyn_11,11,11: omega( 8) = 33.623972 [THz] = 1121.574975 [cm-1]
schx.dyn_11,11,11: omega( 9) = 33.623972 [THz] = 1121.574975 [cm-1]
schx.dyn_11,11,11: omega(10) = 40.849797 [THz] = 1362.602570 [cm-1]
。。。。。。。
截断能测试结果:
相比ecutrho,截断能几乎没什么影响!
(2)degauss =0.01,ecutrho= 600
schx.dyn_55: omega( 1) = 3.209681 [THz] = 107.063448 [cm-1]
schx.dyn_55: omega( 2) = 3.209681 [THz] = 107.063448 [cm-1]
schx.dyn_55: omega( 3) = 3.209681 [THz] = 107.063448 [cm-1]
schx.dyn_55: omega( 4) = 12.022924 [THz] = 401.041583 [cm-1]
schx.dyn_55: omega( 5) = 12.022924 [THz] = 401.041583 [cm-1]
schx.dyn_55: omega( 6) = 12.022924 [THz] = 401.041583 [cm-1]
schx.dyn_55: omega( 7) = 33.372498 [THz] = 1113.186716 [cm-1]
schx.dyn_55: omega( 8) = 33.372498 [THz] = 1113.186716 [cm-1]
schx.dyn_55: omega( 9) = 33.372498 [THz] = 1113.186716 [cm-1]
schx.dyn_55: omega(10) = 40.913678 [THz] = 1364.733392 [cm-1]
.....
schx.dyn_60: omega( 1) = 3.206265 [THz] = 106.949503 [cm-1]
schx.dyn_60: omega( 2) = 3.206265 [THz] = 106.949503 [cm-1]
schx.dyn_60: omega( 3) = 3.206265 [THz] = 106.949503 [cm-1]
schx.dyn_60: omega( 4) = 12.013999 [THz] = 400.743864 [cm-1]
schx.dyn_60: omega( 5) = 12.013999 [THz] = 400.743864 [cm-1]
schx.dyn_60: omega( 6) = 12.013999 [THz] = 400.743864 [cm-1]
schx.dyn_60: omega( 7) = 33.352417 [THz] = 1112.516869 [cm-1]
schx.dyn_60: omega( 8) = 33.352417 [THz] = 1112.516869 [cm-1]
schx.dyn_60: omega( 9) = 33.352417 [THz] = 1112.516869 [cm-1]
schx.dyn_60: omega(10) = 40.886543 [THz] = 1363.828277 [cm-1]
.........
(1)degauss =0.01,ecutrho取默认值
schx.dyn_55: omega( 1) = -1.321976 [THz] = -44.096386 [cm-1]
schx.dyn_55: omega( 2) = -1.321976 [THz] = -44.096386 [cm-1]
schx.dyn_55: omega( 3) = -1.321976 [THz] = -44.096386 [cm-1]
schx.dyn_55: omega( 4) = 12.763778 [THz] = 425.753796 [cm-1]
schx.dyn_55: omega( 5) = 12.763778 [THz] = 425.753796 [cm-1]
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