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]