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zuocuiping木虫 (职业作家)
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[求助]
SOC设置
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我在计算SOC计算，INCRA如下 ENCUT=400 ISTART = 0 # job : 0-new 1-cont 2-samecut ICHARG = 2 # charge: 1-file 2-atom 10-const EDIFF = 1E-04 # stopping-criterion for ELM(for large system setting 0.1E-03) EDIFFG=-0.03 LORBIT=12 NEDOS=2000 RWIGS=0.82 1.588 1.588 1.455 ISMEAR=0 SIGMA=0.05 #ISPIN=2 LREAL=Auto ISYM=0 #NUPDOWN=1 LMAXMIX = 6 LSCALAPACK = .FALSE. PREC = Accurate # medium, high low LSORBIT=.TRUE. #NBANDS=1056 GGA_COMPAT = .FALSE. LHFCALC = .TRUE. HFSCREEN = 0.2 ALGO = All TIME = 0.4 PRECFOCK=Fast 计算过程中，我看能量变化都是正值 free energy TOTEN = 15838.97250669 eV free energy TOTEN = 5968.20672648 eV free energy TOTEN = 1836.22339459 eV free energy TOTEN = 482.82159951 eV free energy TOTEN = 179.83850481 eV free energy TOTEN = 39121.47509061 eV free energy TOTEN = 37218.20635583 eV free energy TOTEN = 34946.85184823 eV free energy TOTEN = 33132.01471102 eV free energy TOTEN = 30569.70352112 eV free energy TOTEN = 36268.00065958 eV free energy TOTEN = 27193.33981058 eV free energy TOTEN = 25101.24257598 eV free energy TOTEN = 22927.92315821 eV free energy TOTEN = 21244.01523333 eV free energy TOTEN = 20576.61015737 eV free energy TOTEN = 20259.63661377 eV free energy TOTEN = 19965.08746942 eV free energy TOTEN = 61651.92715346 eV free energy TOTEN = 19680.07923572 eV free energy TOTEN = 19400.24749301 eV free energy TOTEN = 19124.65420832 eV free energy TOTEN = 18851.67853085 eV free energy TOTEN = 18580.89469527 eV free energy TOTEN = 18313.05197028 eV free energy TOTEN = 71517.18950449 eV free energy TOTEN = 18049.28746112 eV free energy TOTEN = 17790.07909652 eV free energy TOTEN = 66532.14054871 eV free energy TOTEN = 57624.05937921 eV free energy TOTEN = 17790.07909652 eV free energy TOTEN = 68970.69977802 eV free energy TOTEN = 84227.88513245 eV free energy TOTEN = 76754.58314793 eV free energy TOTEN = 87264.86548055 eV free energy TOTEN = 88446.92001143 eV free energy TOTEN = 87596.79847514 eV free energy TOTEN = 89786.05179937 eV free energy TOTEN = 43146.13987982 eV free energy TOTEN = 43362.96765318 eV free energy TOTEN = 40291.42672048 eV free energy TOTEN = 36609.70099440 eV free energy TOTEN = 32836.07285205 eV free energy TOTEN = 29324.76983250 eV free energy TOTEN = 26546.08375076 eV free energy TOTEN = 25130.52402576 eV free energy TOTEN = 22371.66378517 eV free energy TOTEN = 21004.51736475 eV free energy TOTEN = 20080.45990378 eV free energy TOTEN = 19562.28049024 eV free energy TOTEN = 19101.57994656 eV free energy TOTEN = 18649.34491653 eV free energy TOTEN = 18202.67961200 eV free energy TOTEN = 17764.94519542 eV free energy TOTEN = 17337.31388023 eV free energy TOTEN = 16921.25175431 eV free energy TOTEN = 16519.15592519 eV free energy TOTEN = 16130.88546711 eV 请问哪里设置不对呢？ 谢谢指导 我没有读入PBE的静态波函数和电荷密度 |
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2楼2018-05-17 12:32:43