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ÎÒÓÃpwscf¶ÔZnO±íÃæÄ£ÐͽøÐзÇ×ÔÇ¢¼ÆËãµÄʱºò×ÜÊÇÖжϣ¬´ó¼Ò°ïæ¿´¿´°¡£¬Ð»Ð»ÁË£¡ ´íÎóÐÅÏ¢£º ethr = 3.47E-10, avg # of iterations = 61.6 Message from routine efermit: internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from tweights : error # 1 bad Fermi energy %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ÊäÈëÎļþ£º &CONTROL calculation = 'nscf', pseudo_dir = "/pkg/suse11/quantum/5.0/pseudo", outdir = "/home/n7388683/QE/tmp", prefix = "100scf", / &SYSTEM ibrav = 8, celldm(1) = 12.42306308591684, celldm(2) = 1.61271676300578, celldm(3) = 2.859066169759659, nat = 32, ntyp = 2, nbnd = 30, occupations = 'tetrahedra', ecutwfc = 30, ecutrho = 300, / &ELECTRONS diagonalization = 'david' / ATOMIC_SPECIES Zn 65.3799972534 Zn.pbe-van.UPF O 15.9989995956 O.pbe-van_ak.UPF ATOMIC_POSITIONS crystal O 0.263888864 0.344244423 -0.001685542 O 0.013888845 0.343515874 0.148543251 O 0.013888801 0.093520173 0.053390015 O 0.263888855 0.094247127 0.203632594 O 0.763888929 0.344244426 -0.001685670 O 0.513888956 0.343516022 0.148543308 O 0.513888890 0.093520319 0.053390042 O 0.763889048 0.094247130 0.203632690 O 0.263888731 0.844247062 -0.001684524 O 0.013888855 0.843518205 0.148542338 O 0.013888867 0.593519332 0.053387801 O 0.263888857 0.594246737 0.203631467 O 0.763889008 0.844246982 -0.001684655 O 0.513888910 0.843518345 0.148542355 O 0.513888853 0.593519414 0.053387765 O 0.763888942 0.594246802 0.203631536 Zn 0.263888921 0.173444211 0.024427317 Zn 0.013888927 0.159770140 0.166488906 Zn 0.013888878 0.409759797 0.035464366 Zn 0.263888824 0.423464137 0.177485655 Zn 0.763888787 0.173444233 0.024427220 Zn 0.513889002 0.159770379 0.166489335 Zn 0.513888941 0.409759858 0.035464244 Zn 0.763889020 0.423464160 0.177485798 Zn 0.263888817 0.673445736 0.024425680 Zn 0.013888949 0.659772028 0.166489391 Zn 0.013888826 0.909759911 0.035467283 Zn 0.263888943 0.923464754 0.177487167 Zn 0.763888925 0.673445781 0.024425793 Zn 0.513888892 0.659772030 0.166489391 Zn 0.513888940 0.909760022 0.035467025 Zn 0.763888851 0.923464777 0.177487253 K_POINTS automatic 10 10 1 0 0 0 |
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