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清风一郎铜虫 (初入文坛)
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[求助]
QE计算分子晶体的拉曼光谱，运行ph.in报错
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各位老师好！ 我在用quantumespresso计算一个分子晶体的拉曼光谱，在运行ph.in文件时，运行一段时间后，遇到如下报错，请问可能是什么原因引起的呢？ error in routine d2ionq_dispd3 (1): the hessian file: ./tmp/cbp-alpha.hess is missing. 以下为ph.in的输入文件 &inputph tr2_ph = 1.0d-14 prefix = 'cbp-alpha' outdir = './tmp' fildyn = 'cbp-alpha' ldisp = .false. epsil = .true. trans = .true. qplot = .false. nq1 = 1, nq2 = 1, nq3 = 1 / 0.0 0.0 0.0 以下为上一步scf计算的pw.in输入文件 &control title='cbp-alpha-scf', calculation='scf', prefix = 'cbp-alpha' pseudo_dir='./', outdir='./tmp', verbosity='high', / &system ibrav= 0, nat= 124, ntyp= 3, occupations = 'fixed', ecutwfc = 80, ecutrho = 800, vdw_corr = 'grimme-d3', / &electrons conv_thr = 1.0d-10 mixing_beta = 0.5d0 / &ions / &cell / atomic_species c 12.0107 c.pbe-n-rrkjus_psl.1.0.0.upf h 1.00794 h.pbe-rrkjus_psl.1.0.0.upf n 14.00674 n.pbe-n-rrkjus_psl.1.0.0.upf cell_parameters (angstrom) 8.459549526 0.000000000 -0.013055016 0.000000000 15.662496878 0.000000000 -3.735405692 0.000000000 9.404073167 atomic_positions (crystal) c 0.9391414775 0.6511901948 0.0001336347 c 0.3784976529 0.9006437189 0.0155178630 h 0.7757116114 0.2124087035 0.0187583199 h 1.0019841321 0.5897111019 0.0306536179 c 0.9206504794 0.8052563194 0.0383402022 c 0.5506940455 0.0355539285 0.0435877664 c 0.7189543912 0.1652396522 0.0665723707 h 0.6325579656 0.4887538700 0.0548401428 h 0.8993127218 0.9906024777 0.0795285774 h 0.6023302268 0.3313104779 0.0765492092 c 0.0024835333 0.7250014214 0.0795842995 c 0.2261448565 0.1888536358 0.0848644218 h 0.3951836956 0.9024270494 0.1273945662 c 0.2063954886 0.3409479726 0.1226546038 h 0.2897961331 0.1277071056 0.1175317552 h 0.3012245132 0.6118530530 0.1146420810 c 0.0201530199 0.8672945206 0.1411095687 c 0.7292089644 0.4535095030 0.1395458206 h 0.2897961331 0.3722928944 0.6175317552 h 0.3012245132 0.8881469470 0.6146420810 c 0.0201530199 0.6327054794 0.6411095687 c 0.7292089644 0.0464904970 0.6395458206 c 0.0060365193 0.5444443856 0.6545881225 c 0.7123141847 0.1346406675 0.6496738235 c 0.2885512487 0.2379342436 0.6651907325 h 0.2546885844 0.1027339140 0.6882598666 c 0.5811894619 0.4575321578 0.6897656561 n 0.1472689194 0.7637812090 0.7040610279 c 0.7493496897 0.3299254200 0.7119607479 h 0.5258479272 0.5034909736 0.7409130304 c 0.3216422077 0.8918055436 0.7271974022 h 0.8773951383 0.9330155564 0.7239177372 c 0.1596653066 0.6772655983 0.7411508941 c 0.8685822085 0.0017679097 0.7353366102 h 0.4011250486 0.2417865996 0.7628008744 h 0.5988749514 0.7417865996 0.7371991256 c 0.1314177915 0.5017679097 0.7646633898 c 0.8403346934 0.1772655983 0.7588491059 h 0.1226048617 0.4330155564 0.7760822628 c 0.6783577923 0.3918055436 0.7728025978 h 0.4741520728 0.0034909736 0.7590869696 c 0.2506503103 0.8299254200 0.7880392521 n 0.8527310806 0.2637812090 0.7959389721 c 0.4188105381 0.9575321578 0.8102343439 h 0.7453114156 0.6027339140 0.8117401334 c 0.7114487513 0.7379342436 0.8348092675 c 0.2876858153 0.6346406675 0.8503261765 c 0.9939634807 0.0444443856 0.8454118775 c 0.2707910356 0.5464904970 0.8604541794 c 0.9798469801 0.1327054794 0.8588904313 h 0.6987754868 0.3881469470 0.8853579190 h 0.7102038669 0.8722928944 0.8824682448 c 0.7936045114 0.6590520274 0.8773453962 h 0.6048163044 0.0975729506 0.8726054338 c 0.7738551435 0.8111463642 0.9151355782 c 0.9975164667 0.2749985786 0.9204157005 h 0.3976697732 0.6686895221 0.9234507908 h 0.1006872782 0.0093975223 0.9204714226 h 0.3674420344 0.5112461300 0.9451598572 c 0.2810456088 0.8347603478 0.9334276293 c 0.4493059545 0.9644460715 0.9564122336 c 0.0793495206 0.1947436806 0.9616597978 h -0.0019841321 0.4102888981 0.9693463821 h 0.2242883886 0.7875912965 0.9812416801 c 0.6215023471 0.0993562811 0.9844821370 c 0.0608585225 0.3488098052 0.9998663653 k_points automatic 1 1 1 0 0 0  |
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