Jerry_Wang 发表于 2026-1-20 10:28
多看看手册这些基本信息都有 |
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 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 2026-1-12 16:24 好的 谢谢老师！太感谢啦！！！ |
Jerry_Wang 发表于 2026-1-12 07:44 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。 |
丁越 发表于 2026-1-11 09:49 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 |
Jerry_Wang 发表于 2026-1-11 09:18 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。 |
丁越 发表于 2026-1-10 19:56 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. =------------------------------------------------------------------------------= |
Jerry_Wang 发表于 2026-1-10 11:46 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。 |
丁越 发表于 2026-1-10 11:32 好嘞，谢谢老师！您的解答对我太有帮助了！感谢感谢！ 我还想再请教一下，您上一条回复说的 “用input_dft关键词指定理论方法，比如input_dft='pz'使用LDA泛函”。是指我在做 pw.x 计算的时候，加上这个关键词吗？相当于就能用上LDA泛函了？ |
Jerry_Wang 发表于 2026-1-10 04:42 就是只有PBE的赝势，没有专门为LDA泛函搞一套赝势。直接借用PBE的赝势计算就行。 |
丁越 发表于 2026-1-9 11:43 老师，您好！感谢您的回复！ 您给的链接，我把*号换成P，就可以打开了。 但是打开后，abinit 和 sg15 这两个文件夹里的赝势，文件名全是带有pbe的，还是没找到LDA的， 是我找的地方不对吗？想请教一下该怎么找呢？ |
本帖最后由 丁越 于 2026-1-9 11:49 编辑 Jerry_Wang 发表于 2026-1-9 06:21 应该是论坛的词屏蔽规则把*位置的P给屏蔽了,你粘贴URL时修改一下
你给出的链接是适用于QE的原始ONCV赝势。用input_dft关键词指定理论方法，比如input_dft='pz'使用LDA泛函。 |
Exodus 发表于 2026-1-8 12:38 我试了一下，确实可以！多谢啦！ |
丁越 发表于 2026-1-8 12:24 原来如此，谢谢老师的解答！感谢！ 不过您发给我的网址我打开不了，显示404了，您能重新给我发一下吗？ 我自己也在网上找了一下，http://quantum-simulation.org/potentials/sg15_oncv/ 但是从这个网址里的下载的全是PBE的，请问哪里可以直接下载到LDA泛函的呢？ |
手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图
GMT+8, 2026-1-23 17:52 , Processed in 0.200756 second(s), 25 queries , Gzip On.
组图打开中，请稍候......
收藏 Add to favorites