QuantumEspresso拉曼光谱计算 ph.in运行报错The Hessian file: ./tmp/CBP-Alph...

Jerry_Wang · 发表于 Post on 2026-1-11 09:18:50

丁越发表于 2026-1-10 19:56
对，这个关键词就是指定计算使用的泛函的，默认是直接从赝势文件读取。

谢谢老师！根据您的指点，我感觉我已经算出了的拉曼数据，如下所示！太感谢了！
我想接着请教一个问题，通常拉曼的展宽，有什么比较方便的操作方式吗？我直接让chatGpt帮我进行了展宽，不清楚是否可靠，您有推荐的操作方法吗？另外，展宽通常选哪种展宽函数比较好呢？

Program DYNMAT v.7.4 starts on 10Jan2026 at 14:38:29

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please cite
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
      "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/quote

   Parallel version (MPI & OpenMP), running on    1 processor cores
   Number of MPI processes:                1
   Threads/MPI process:                   1

   MPI processes distributed on    1 nodes
   52889 MiB available memory on the printing compute node when the environment starts

   Reading Dynamical Matrix from file IND-Raman.dyn
   ...Force constants read
   ...epsilon and Z* read
   ...Raman cross sections read
   A direction for q was not specified:TO-LO splitting will be absent

   Polarizability (A^3 units)
   multiply by 0.540172 for Clausius-Mossotti correction
   146.590338 -6.029263 5.987235
      -6.029263  113.684725  -14.515865
      5.987235  -14.515865  149.430329

   IR activities are in (D/A)^2/amu units
   Raman activities are in A^4/amu units
   multiply Raman by 0.291786 for Clausius-Mossotti correction

# mode [cm-1] [THz]    IR       Raman depol.fact
1 -50.39 -1.5108 0.1053       0.0000 0.3760
2 -44.67 -1.3392 0.0063       0.0000 0.6833
3 -37.28 -1.1177 0.0161       0.0000 0.7499
4 -32.16 -0.9642 0.0574       0.0000 0.4542
5    31.17 0.9343 0.0000       32.1402 0.5901
6    52.99 1.5887 0.0000       9.1884 0.7036
7    59.31 1.7780 0.0296       0.0000 0.5803
8    63.68 1.9090 0.0000       10.8833 0.5920
9    68.32 2.0482 0.0670       0.0000 0.5803
10    73.46 2.2023 0.0000       6.0075 0.6410
11    75.71 2.2697 0.0912       0.0000 0.6837
12    85.36 2.5591 0.0000       68.2316 0.6306
13    93.45 2.8017 0.0000       44.5880 0.7203
14 104.85 3.1433 0.0638       0.0000 0.7417
15 106.92 3.2053 0.0000       44.5450 0.6866
16 109.32 3.2773 0.1017       0.0000 0.6680
17 117.01 3.5080 0.0000       43.0276 0.5712
18 121.47 3.6414 0.1437       0.0000 0.7479
19 124.59 3.7351 0.0000       36.8991 0.7098
20 134.22 4.0238 0.0627       0.0000 0.6820
21 138.11 4.1404 0.0000       62.7330 0.3579
22 142.58 4.2743 0.6170       0.0000 0.5781
23 149.62 4.4856 0.0000       22.5670 0.6249
24 162.38 4.8682 0.0000       44.9831 0.5750
25 163.58 4.9040 0.7106       0.0000 0.7233
26 168.91 5.0638 0.0000       28.2777 0.3965
27 171.55 5.1430 0.5105       0.0000 0.2020
28 181.10 5.4294 0.3476       0.0000 0.5214
29 188.20 5.6420 0.0000       74.4723 0.3090
30 193.74 5.8081 0.1246       0.0000 0.5605
31 194.25 5.8236 0.0000       45.1458 0.6480
32 201.81 6.0500 0.1164       0.0000 0.3245
33 208.93 6.2635 0.0000    146.5761 0.2495
34 216.21 6.4817 0.0329       0.0000 0.5993
35 218.17 6.5406 0.0000       87.9526 0.2071
36 223.47 6.6994 0.0000       64.5589 0.2104
37 225.44 6.7585 0.0000       18.6170 0.5572
38 231.09 6.9280 0.0000       70.7171 0.4952
39 232.61 6.9735 1.2661       0.0000 0.4647
40 235.58 7.0624 0.1343       0.0000 0.5469
41 248.19 7.4406 0.0739       0.0000 0.7480
42 255.77 7.6678 0.0000       58.9848 0.6729
43 270.14 8.0987 0.8815       0.0000 0.1976
44 283.57 8.5013 0.8424       0.0000 0.1401
45 287.51 8.6194 0.0000       29.5741 0.1863
46 290.65 8.7135 0.1159       0.0000 0.2352
47 297.92 8.9313 0.0000       57.8701 0.2287
48 306.44 9.1869 0.0000       74.6683 0.3399
49 307.15 9.2080 0.1823       0.0000 0.7193
50 316.33 9.4834 0.0000       73.7536 0.4034
51 323.88 9.7097 0.2105       0.0000 0.5832
52 330.04 9.8943 0.0000       17.1544 0.7144
53 354.67 10.6328 0.0000       12.4870 0.5491
54 365.82 10.9669 0.0000       28.2527 0.5276
55 376.48 11.2866 0.3219       0.0000 0.2579
56 388.01 11.6321 0.3334       0.0000 0.0700
57 397.28 11.9100 1.5865       0.0000 0.0892
58 402.71 12.0729 0.0000    102.6990 0.1004
59 412.05 12.3529 0.0000    149.8750 0.0958
60 414.37 12.4226 0.3121       0.0000 0.0903
61 422.50 12.6663 0.0487       0.0000 0.5872
62 425.13 12.7450 0.0000       46.4188 0.5620
63 428.77 12.8542 0.0000       88.9463 0.4537
64 428.84 12.8562 0.4662       0.0000 0.4165
65 437.14 13.1052 0.6152       0.0000 0.3544
66 437.19 13.1067 0.0000    169.1355 0.3610
67 449.63 13.4796 0.0000       16.7736 0.7270
68 474.15 14.2148 0.9930       0.0000 0.3348
69 475.70 14.2612 0.0000       48.4372 0.2946
70 492.08 14.7523 0.8149       0.0000 0.6800
71 495.46 14.8535 0.0000       25.2899 0.6563
72 510.10 15.2925 0.2371       0.0000 0.3338
73 518.89 15.5558 0.0000       19.8146 0.6672
74 534.08 16.0114 1.5839       0.0000 0.3972
75 544.97 16.3377 0.0000       75.1703 0.4086
76 559.95 16.7868 0.3461       0.0000 0.7480
77 567.05 16.9997 0.0000       29.1247 0.7259
78 573.33 17.1879 2.8465       0.0000 0.3403
79 590.00 17.6877 0.0000       73.8719 0.2806
80 597.95 17.9259 1.9562       0.0000 0.4890
81 602.22 18.0540 0.0000       56.0855 0.1444
82 608.19 18.2330 0.1633       0.0000 0.4528
83 613.55 18.3939 0.0000       48.9432 0.4242
84 620.39 18.5989 0.5893       0.0000 0.3133
85 622.95 18.6755 0.0000    125.6691 0.2580
86 628.25 18.8344 2.4863       0.0000 0.1329
87 645.26 19.3445 1.0101       0.0000 0.4236
88 648.78 19.4498 0.0000    111.7569 0.7373
89 664.55 19.9226 0.0000       79.8733 0.0663
90 678.53 20.3419 1.0619       0.0000 0.2974
91 682.95 20.4744 1.6366       0.0000 0.1795
92 689.23 20.6625 0.0000    101.2374 0.5105
93 704.71 21.1267 0.0000    520.6466 0.1499
94 713.67 21.3952 1.7451       0.0000 0.7250
95 730.89 21.9114 1.2767       0.0000 0.0325
96 731.68 21.9353 0.0000    196.0641 0.0607
97 733.51 21.9901 0.9391       0.0000 0.0749
98 735.04 22.0360 0.0000    594.1418 0.0440
99 738.87 22.1508 3.4989       0.0000 0.0947
  100 746.44 22.3777 0.0000    161.2543 0.6492
  101 760.22 22.7907 0.0000       55.8362 0.2571
  102 774.11 23.2071 1.3093       0.0000 0.3886
  103 784.21 23.5099 0.0000       50.2628 0.7416
  104 787.01 23.5941 3.0612       0.0000 0.2097
  105 800.54 23.9997 0.0000       7.5325 0.7089
  106 801.46 24.0273 2.3285       0.0000 0.7370
  107 806.09 24.1661 2.7823       0.0000 0.1266
  108 810.37 24.2943 0.0000       26.7881 0.3716
  109 847.01 25.3927 6.5521       0.0000 0.4588
  110 852.67 25.5624 0.0000    101.6955 0.3044
  111 853.49 25.5870 0.0000       45.4156 0.4391
  112 858.64 25.7415 4.3533       0.0000 0.4125
  113 896.07 26.8634 0.0000    160.2394 0.0798
  114 896.65 26.8807 1.5868       0.0000 0.0770
  115 903.02 27.0718 0.4513       0.0000 0.5821
  116 904.92 27.1287 0.0000       44.2886 0.3883
  117 917.09 27.4935 0.0000       85.8582 0.2385
  118 922.59 27.6586 3.7715       0.0000 0.7392
  119 932.01 27.9410 0.8383       0.0000 0.5938
  120 933.32 27.9804 0.0000       29.5764 0.6767
  121 951.48 28.5247 0.0000    153.4958 0.3342
  122 958.58 28.7374 0.0470       0.0000 0.1145
  123 960.55 28.7966 0.0000    275.0106 0.0893
  124 966.39 28.9716 0.5451       0.0000 0.0700
  125 969.78 29.0734 0.0000    220.2936 0.1344
  126 971.15 29.1143 1.0201       0.0000 0.1411
  127 989.76 29.6721 0.0000       11.8973 0.7048
  128 991.32 29.7190 1.1308       0.0000 0.4272
  129 1006.49 30.1737 0.9166       0.0000 0.3538
  130 1006.72 30.1808 0.0000       76.1827 0.4264
  131 1010.04 30.2801 0.0000       44.7458 0.4124
  132 1012.98 30.3684 0.2145       0.0000 0.6088
  133 1046.51 31.3736 2.5002       0.0000 0.1095
  134 1050.01 31.4784 0.0000       27.2002 0.2371
  135 1057.06 31.6900 0.0000       67.2270 0.0480
  136 1061.36 31.8186 9.2169       0.0000 0.2355
  137 1062.94 31.8662 0.0000       82.4383 0.1260
  138 1065.24 31.9351 2.9757       0.0000 0.2543
  139 1072.04 32.1391 0.0000       79.7088 0.3500
  140 1077.25 32.2951 2.9535       0.0000 0.3395
  141 1088.83 32.6424 0.0000    580.1812 0.1316
  142 1104.94 33.1253 0.3525       0.0000 0.7386
  143 1105.10 33.1301 0.0000       26.7320 0.7484
  144 1112.74 33.3591 2.2131       0.0000 0.1437
  145 1118.45 33.5303 0.0000       87.6061 0.4695
  146 1124.41 33.7089 0.0000       72.6753 0.1043
  147 1125.18 33.7321 0.3783       0.0000 0.0988
  148 1127.09 33.7894 0.0000    181.0159 0.0973
  149 1130.73 33.8985 1.0076       0.0000 0.1048
  150 1140.92 34.2040 0.4633       0.0000 0.1024
  151 1142.22 34.2429 0.0000    200.1416 0.0990
  152 1183.85 35.4911 0.0000    181.1272 0.6750
  153 1183.98 35.4949 5.5796       0.0000 0.6653
  154 1202.12 36.0386 18.9832       0.0000 0.7051
  155 1207.74 36.2072 0.0000    317.1863 0.1324
  156 1210.63 36.2938 0.0000    375.3729 0.2469
  157 1212.50 36.3498 1.7322       0.0000 0.1847
  158 1229.01 36.8449 0.0000    202.4313 0.7157
  159 1230.22 36.8810 18.5607       0.0000 0.7386
  160 1235.63 37.0433 1.9431       0.0000 0.2034
  161 1236.33 37.0642 0.0000       52.3249 0.2733
  162 1259.17 37.7490 5.0569       0.0000 0.2999
  163 1263.33 37.8738 0.0000    520.6912 0.3234
  164 1278.66 38.3332 8.2323       0.0000 0.7466
  165 1281.53 38.4192 0.0000    476.2051 0.6231
  166 1282.57 38.4505 1.4978       0.0000 0.6033
  167 1284.14 38.4975 0.0000    239.8553 0.5359
  168 1315.66 39.4424 0.0000    145.4755 0.4657
  169 1322.05 39.6342 6.0042       0.0000 0.6385
  170 1324.55 39.7089 1.4284       0.0000 0.7446
  171 1325.36 39.7332 0.0000    194.6240 0.6606
  172 1332.15 39.9369 0.0000    386.7044 0.2652
  173 1333.69 39.9830 34.2836       0.0000 0.7236
  174 1347.78 40.4053 0.0000    144.4207 0.0594
  175 1349.64 40.4611 8.2331       0.0000 0.4402
  176 1358.25 40.7192 2.3789       0.0000 0.7447
  177 1362.53 40.8477 0.0000    157.5870 0.6561
  178 1366.91 40.9788 4.1251       0.0000 0.2336
  179 1368.16 41.0163 0.0000    174.7446 0.6450
  180 1372.25 41.1390 0.0000    1153.3905 0.0803
  181 1373.63 41.1805 0.4405       0.0000 0.0982
  182 1384.09 41.4940 0.0000    592.2318 0.2597
  183 1385.51 41.5365 6.8392       0.0000 0.1895
  184 1392.63 41.7500 7.9159       0.0000 0.2902
  185 1395.72 41.8427 0.0000    194.2474 0.1357
  186 1397.30 41.8901 21.9289       0.0000 0.6579
  187 1399.80 41.9650 0.0000    342.0740 0.4738
  188 1412.29 42.3393 0.0000    109.7706 0.6885
  189 1413.84 42.3857 0.0000       88.0669 0.7494
  190 1415.00 42.4207 2.6030       0.0000 0.3512
  191 1430.50 42.8852 27.5041       0.0000 0.0971
  192 1433.12 42.9639 1.8293       0.0000 0.2093
  193 1433.70 42.9812 0.0000    1077.7537 0.2172
  194 1456.27 43.6580 0.0000    178.6906 0.2199
  195 1457.65 43.6992 2.9471       0.0000 0.2224
  196 1474.19 44.1951 17.0502       0.0000 0.4462
  197 1475.03 44.2203 0.0000    593.9322 0.4439
  198 1489.36 44.6500 29.1198       0.0000 0.7391
  199 1500.05 44.9705 0.0000    544.4963 0.5526
  200 1500.97 44.9978 4.2142       0.0000 0.5744
  201 1575.21 47.2237 0.0000    309.7501 0.2124
  202 1576.38 47.2587 0.2650       0.0000 0.1909
  203 1586.59 47.5649 6.7323       0.0000 0.3283
  204 1588.47 47.6212 0.0000    3398.1201 0.2937
  205 1594.21 47.7931 1.0274       0.0000 0.2932
  206 1595.81 47.8412 0.0000    718.4589 0.4124
  207 1623.75 48.6787 0.0000    1050.9878 0.5919
  208 1624.75 48.7087 5.5267       0.0000 0.5605
  209 1633.30 48.9652 0.0000    1284.5807 0.1799
  210 1636.50 49.0612 0.0000    5002.6784 0.0585
  211 1638.24 49.1133 2.8322       0.0000 0.0286
  212 1663.76 49.8782 60.7567       0.0000 0.5746
  213 1669.78 50.0587 27.0017       0.0000 0.0832
  214 1679.84 50.3604 0.0000    4690.0952 0.1017
  215 1836.38 55.0532 0.0000       73.5789 0.7353
  216 1866.47 55.9552  242.3993       0.0000 0.0993
  217 2889.10 86.6129 1.4232       0.0000 0.0657
  218 2889.90 86.6371 0.0000    5951.4724 0.0626
  219 2893.74 86.7523 0.0000    1066.3742 0.1746
  220 2895.60 86.8080 1.8643       0.0000 0.0457
  221 2901.46 86.9836 4.2666       0.0000 0.0310
  222 2901.65 86.9894 0.0000    4265.2052 0.0308
  223 2963.57 88.8456 0.0000    784.8319 0.7470
  224 2963.64 88.8478 0.7861       0.0000 0.7462
  225 2981.13 89.3720 0.5862       0.0000 0.5743
  226 2981.89 89.3950 0.0000    550.6200 0.6172
  227 2983.40 89.4401 0.1614       0.0000 0.2965
  228 2983.77 89.4510 0.0000    1134.7932 0.2804
  229 3010.36 90.2482 0.6726       0.0000 0.4158
  230 3010.63 90.2565 0.0000    908.2554 0.4273
  231 3042.63 91.2157 0.0000    1446.2679 0.2006
  232 3043.51 91.2420 0.8454       0.0000 0.1997
  233 3044.62 91.2756 0.0000    1902.2047 0.2250
  234 3045.09 91.2895 3.0444       0.0000 0.1756
  235 3069.72 92.0279 0.0468       0.0000 0.0975
  236 3070.61 92.0545 0.0000    1232.9683 0.1541
  237 3084.85 92.4813 0.1397       0.0000 0.2238
  238 3085.19 92.4917 0.0000    1484.9086 0.2506
  239 3091.67 92.6859 0.0000    662.2915 0.5319
  240 3093.54 92.7421 1.5024       0.0000 0.5997
  241 3120.58 93.5525 0.0000    844.8499 0.6205
  242 3122.76 93.6178 0.0000    2614.6080 0.1179
  243 3122.82 93.6197 6.5843       0.0000 0.1177
  244 3124.62 93.6737 3.3326       0.0000 0.2288
  245 3160.97 94.7634 0.0000    2110.7563 0.2967
  246 3161.02 94.7651 7.1202       0.0000 0.2967

   DYNMAT    :    0.14s CPU    0.20s WALL

This run was terminated on:  14:38:29  10Jan2026

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

丁越 · 发表于 Post on 2026-1-11 09:49:26

Jerry_Wang 发表于 2026-1-11 09:18
谢谢老师！根据您的指点，我感觉我已经算出了的拉曼数据，如下所示！太感谢了！
我想接着请教一个问题， ...

最简单的是通过Multiwfn进行光谱的展宽，见http://sobereva.com/224文中第3.6节。

对拉曼光谱来说展宽函数通常选择洛伦兹函数，自己写个python脚本处理一下也不难。

Jerry_Wang · 发表于 Post on 2026-1-12 07:44:01

丁越发表于 2026-1-11 09:49
最简单的是通过Multiwfn进行光谱的展宽，见http://sobereva.com/224文中第3.6节。

对拉曼光谱来说展宽 ...

谢谢老师的回复！Multiwfn果然很方便！太感谢啦！

我还想请老师帮忙评估一下，我目前计算分子晶体的精度是否可以接受？还需要进一步提高吗？
我把 vc-relax.in 文件，scf.in 文件，以及ph.in 文件列在下面了，请老师帮忙评估一下哈，万分感谢！

vc-relax.in文件
&CONTROL
  title='CBP-A-vc-relax',
  calculation='vc-relax',
  pseudo_dir='./',
  outdir='./tmp',
  verbosity='high',
  tprnfor=.true.,
  tstress=.true.,
  forc_conv_thr=1.0d-4,
  nstep=300,
/
&SYSTEM
  ibrav= 0, nat= 124, ntyp= 3,
  occupations = 'fixed',
  ecutwfc = 60,
  ecutrho = 600,
  input_dft= 'pz',
  vdw_corr = 'grimme-d2',
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.5d0
/
&IONS
/
&CELL
  cell_dynamics = 'bfgs'
  press_conv_thr=0.1
/
ATOMIC_SPECIES
  C 12.0107 C_ONCV_PBE_sr.upf
  H 1.00794 H_ONCV_PBE_sr.upf
  N 14.00674 N_ONCV_PBE_sr.upf

scf.in文件
&CONTROL
  title='CBP-A-scf',
  calculation='scf',
  prefix = 'CBP-A-Raman'
  pseudo_dir='./',
  outdir='./tmp',
  verbosity='high',
/
&SYSTEM
  ibrav= 0, nat= 124, ntyp= 3,
  occupations = 'fixed',
  ecutwfc = 80,
  ecutrho = 800,
  input_dft='pz',
  vdw_corr = 'grimme-d2',
/
&ELECTRONS
  conv_thr = 1.0d-10
  mixing_beta = 0.5d0
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
  C 12.0107 C_ONCV_PBE_sr.upf
  H 1.00794 H_ONCV_PBE_sr.upf
  N 14.00674 N_ONCV_PBE_sr.upf

ph.in 文件
&INPUTPH
  tr2_ph = 1.0d-14
  prefix = 'CBP-A-Raman'
  outdir = './tmp'
  fildyn = 'CBP-A-Raman.dyn'
  ldisp = .false.
  epsil = .true.
  trans = .true.
  lraman= .true.
  qplot = .false.
  nq1 = 1, nq2 = 1, nq3 = 1
/
0.0 0.0 0.0

丁越 · 发表于 Post on 2026-1-12 16:24:23

Jerry_Wang 发表于 2026-1-12 07:44
谢谢老师的回复！Multiwfn果然很方便！太感谢啦！

我还想请老师帮忙评估一下，我目前计算分子晶体的精 ...

优化的时候别用LDA，用PBE结合DFT-D3(BJ)，要不然结构优化的肯定不理想。之后SCF计算时再用LDA就行。

Jerry_Wang · 发表于 Post on 2026-1-13 12:02:19

丁越发表于 2026-1-12 16:24
优化的时候别用LDA，用PBE结合DFT-D3(BJ)，要不然结构优化的肯定不理想。之后SCF计算时再用LDA就行。

好的谢谢老师！太感谢啦！！！

Jerry_Wang · 发表于 Post on 3 day ago

本帖最后由 Jerry_Wang 于 2026-1-20 10:31 编辑

丁越发表于 2026-1-12 16:24
优化的时候别用LDA，用PBE结合DFT-D3(BJ)，要不然结构优化的肯定不理想。之后SCF计算时再用LDA就行。

老师，您好！我又遇到了一个问题，想接着向您请教一下哈

我在算一个分子晶体的拉曼光谱，这个晶体的原子数比较多，有496个原子，感觉计算量比较大，
我在计算声子（ph.x）时因 SLURM 作业超时被中断，希望重启继续计算，想请教一下该如何修改下面的输入文件进行重启呢？

&INPUTPH
  tr2_ph = 1.0d-14
  prefix = 'CBP-G-Raman'
  outdir = './tmp'
  fildyn = 'CBP-G-Raman.dyn'
  ldisp = .false.
  epsil = .true.
  trans = .true.
  lraman= .true.
  qplot = .false.
  nq1 = 1, nq2 = 1, nq3 = 1
/
0.0 0.0 0.0

下面是运行中断后，_ph0的文件目录

CBP-G-Raman.ba21 CBP-G-Raman.bar21  CBP-G-Raman.cwf6    CBP-G-Raman.dwf16 CBP-G-Raman.ebar28
CBP-G-Raman.ba210  CBP-G-Raman.bar22  CBP-G-Raman.cwf7    CBP-G-Raman.dwf17 CBP-G-Raman.ebar29
CBP-G-Raman.ba211  CBP-G-Raman.bar23  CBP-G-Raman.cwf8    CBP-G-Raman.dwf18 CBP-G-Raman.ebar3
CBP-G-Raman.ba212  CBP-G-Raman.bar24  CBP-G-Raman.cwf9    CBP-G-Raman.dwf19 CBP-G-Raman.ebar30
CBP-G-Raman.ba213  CBP-G-Raman.bar25  CBP-G-Raman.d2w1    CBP-G-Raman.dwf2 CBP-G-Raman.ebar4
CBP-G-Raman.ba214  CBP-G-Raman.bar26  CBP-G-Raman.d2w10    CBP-G-Raman.dwf20 CBP-G-Raman.ebar5
CBP-G-Raman.ba215  CBP-G-Raman.bar27  CBP-G-Raman.d2w11    CBP-G-Raman.dwf21 CBP-G-Raman.ebar6
CBP-G-Raman.ba216  CBP-G-Raman.bar28  CBP-G-Raman.d2w12    CBP-G-Raman.dwf22 CBP-G-Raman.ebar7
CBP-G-Raman.ba217  CBP-G-Raman.bar29  CBP-G-Raman.d2w13    CBP-G-Raman.dwf23 CBP-G-Raman.ebar8
CBP-G-Raman.ba218  CBP-G-Raman.bar3 CBP-G-Raman.d2w14    CBP-G-Raman.dwf24 CBP-G-Raman.ebar9
CBP-G-Raman.ba219  CBP-G-Raman.bar30  CBP-G-Raman.d2w15    CBP-G-Raman.dwf25 CBP-G-Raman.phsave
CBP-G-Raman.ba22 CBP-G-Raman.bar4 CBP-G-Raman.d2w16    CBP-G-Raman.dwf26 CBP-G-Raman.recover
CBP-G-Raman.ba220  CBP-G-Raman.bar5 CBP-G-Raman.d2w17    CBP-G-Raman.dwf27 CBP-G-Raman.recover10
CBP-G-Raman.ba221  CBP-G-Raman.bar6 CBP-G-Raman.d2w18    CBP-G-Raman.dwf28 CBP-G-Raman.recover11
CBP-G-Raman.ba222  CBP-G-Raman.bar7 CBP-G-Raman.d2w19    CBP-G-Raman.dwf29 CBP-G-Raman.recover12
CBP-G-Raman.ba223  CBP-G-Raman.bar8 CBP-G-Raman.d2w2    CBP-G-Raman.dwf3 CBP-G-Raman.recover13
CBP-G-Raman.ba224  CBP-G-Raman.bar9 CBP-G-Raman.d2w20    CBP-G-Raman.dwf30 CBP-G-Raman.recover14
CBP-G-Raman.ba225  CBP-G-Raman.cwf1 CBP-G-Raman.d2w21    CBP-G-Raman.dwf4 CBP-G-Raman.recover15
CBP-G-Raman.ba226  CBP-G-Raman.cwf10  CBP-G-Raman.d2w22    CBP-G-Raman.dwf5 CBP-G-Raman.recover16
CBP-G-Raman.ba227  CBP-G-Raman.cwf11  CBP-G-Raman.d2w23    CBP-G-Raman.dwf6 CBP-G-Raman.recover17
CBP-G-Raman.ba228  CBP-G-Raman.cwf12  CBP-G-Raman.d2w24    CBP-G-Raman.dwf7 CBP-G-Raman.recover18
CBP-G-Raman.ba229  CBP-G-Raman.cwf13  CBP-G-Raman.d2w25    CBP-G-Raman.dwf8 CBP-G-Raman.recover19
CBP-G-Raman.ba23 CBP-G-Raman.cwf14  CBP-G-Raman.d2w26    CBP-G-Raman.dwf9 CBP-G-Raman.recover2
CBP-G-Raman.ba230  CBP-G-Raman.cwf15  CBP-G-Raman.d2w27    CBP-G-Raman.ebar1 CBP-G-Raman.recover20
CBP-G-Raman.ba24 CBP-G-Raman.cwf16  CBP-G-Raman.d2w28    CBP-G-Raman.ebar10  CBP-G-Raman.recover21
CBP-G-Raman.ba25 CBP-G-Raman.cwf17  CBP-G-Raman.d2w29    CBP-G-Raman.ebar11  CBP-G-Raman.recover22
CBP-G-Raman.ba26 CBP-G-Raman.cwf18  CBP-G-Raman.d2w3    CBP-G-Raman.ebar12  CBP-G-Raman.recover23
CBP-G-Raman.ba27 CBP-G-Raman.cwf19  CBP-G-Raman.d2w30    CBP-G-Raman.ebar13  CBP-G-Raman.recover24
CBP-G-Raman.ba28 CBP-G-Raman.cwf2 CBP-G-Raman.d2w4    CBP-G-Raman.ebar14  CBP-G-Raman.recover25
CBP-G-Raman.ba29 CBP-G-Raman.cwf20  CBP-G-Raman.d2w5    CBP-G-Raman.ebar15  CBP-G-Raman.recover26
CBP-G-Raman.bar1 CBP-G-Raman.cwf21  CBP-G-Raman.d2w6    CBP-G-Raman.ebar16  CBP-G-Raman.recover27
CBP-G-Raman.bar10  CBP-G-Raman.cwf22  CBP-G-Raman.d2w7    CBP-G-Raman.ebar17  CBP-G-Raman.recover28
CBP-G-Raman.bar11  CBP-G-Raman.cwf23  CBP-G-Raman.d2w8    CBP-G-Raman.ebar18  CBP-G-Raman.recover29
CBP-G-Raman.bar12  CBP-G-Raman.cwf24  CBP-G-Raman.d2w9    CBP-G-Raman.ebar19  CBP-G-Raman.recover3
CBP-G-Raman.bar13  CBP-G-Raman.cwf25  CBP-G-Raman.drho.E1 CBP-G-Raman.ebar2 CBP-G-Raman.recover30
CBP-G-Raman.bar14  CBP-G-Raman.cwf26  CBP-G-Raman.drho.pat  CBP-G-Raman.ebar20  CBP-G-Raman.recover4
CBP-G-Raman.bar15  CBP-G-Raman.cwf27  CBP-G-Raman.dwf1    CBP-G-Raman.ebar21  CBP-G-Raman.recover5
CBP-G-Raman.bar16  CBP-G-Raman.cwf28  CBP-G-Raman.dwf10    CBP-G-Raman.ebar22  CBP-G-Raman.recover6
CBP-G-Raman.bar17  CBP-G-Raman.cwf29  CBP-G-Raman.dwf11    CBP-G-Raman.ebar23  CBP-G-Raman.recover7
CBP-G-Raman.bar18  CBP-G-Raman.cwf3 CBP-G-Raman.dwf12    CBP-G-Raman.ebar24  CBP-G-Raman.recover8
CBP-G-Raman.bar19  CBP-G-Raman.cwf30  CBP-G-Raman.dwf13    CBP-G-Raman.ebar25  CBP-G-Raman.recover9
CBP-G-Raman.bar2 CBP-G-Raman.cwf4 CBP-G-Raman.dwf14    CBP-G-Raman.ebar26
CBP-G-Raman.bar20  CBP-G-Raman.cwf5 CBP-G-Raman.dwf15    CBP-G-Raman.ebar27

丁越 · 发表于 Post on 3 day ago

Jerry_Wang 发表于 2026-1-20 10:28
老师，您好！我又遇到了一个问题，想接着向您请教一下哈

我在算一个分子晶体的拉曼光谱，这个晶体的原 ...

recover LOGICAL
Default: .false.
If .true. restart from an interrupted run.

复制代码

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[Quantum ESPRESSO] QuantumEspresso拉曼光谱计算 ph.in运行报错The Hessian file: ./tmp/CBP-Alph...

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