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【求助】vasp計算Y2TIO7燒綠石 我設(shè)置的輸入文件 vasp卻不能讀入！請高手幫助！ 已有3人參與
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poscar文件 SYSTEM = Y2TI207 10.09 0.0000000 5.0450000 5.0450000 5.0450000 0.0000000 5.0450000 5.0450000 5.0450000 0.0000000 4 4 14 Direct 0.500000 0.500000 0.500000 0.500000 1.500000 -1.000000 1.500000 -1.000000 0.500000 -1.000000 0.500000 1.500000 0.000000 0.000000 0.000000 0.000000 1.000000 0.500000 1.000000 0.500000 0.000000 0.500000 0.000000 1.000000 -0.092307 0.342307 0.342307 0.342307 0.907693 -0.092307 0.342307 -0.092307 0.342307 -0.092307 0.342307 0.907693 0.342307 0.342307 -0.092307 0.907693 -0.092307 0.342307 0.092307 0.657693 1.092307 -0.342307 0.092307 -0.342307 -0.342307 1.092307 1.092307 1.092307 -0.342307 0.657693 -0.342307 0.657693 1.092307 1.092307 1.092307 -0.342307 0.375000 0.375000 0.375000 -0.375000 0.625000 1.625000 INCAR文件： SYSTEM = Y2TI2O7 ISTART = 0 ; ICHARG = 2 ISMEAR = 0 ; SIGA = 0.1 LREAL = Atuo PERC = Accurate ENCUT = 450 IBRION = 2 ISIF = 2 EDIFF =1E-4 EDIFFG = -0.3 KPOINTS 文件 Automatic mesh 0 Monkhorst - pack 3 3 3 0.0 0.0 0.0 這樣的設(shè)置 我不知道有什么問題！而vasp卻不能運行！怎么啦？ |
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outcar的輸出
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vi OUTCAR vasp.4.6.35 3Apr08 complex executed on unknown date 2010.09.24 18:35:03 running on 1 nodes distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW Y_sv 10Feb1998 POTCAR: PAW Ti_sv 07Sep2000 POTCAR: PAW O 31May2000 POTCAR: PAW Y_sv 10Feb1998 VRHFIN =Y: 4s4p5s4d LEXCH = CA EATOM = 1049.7514 eV, 77.1545 Ry TITEL = PAW Y_sv 10Feb1998 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 88.906; ZVAL = 11.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 3.430; RWIGS = 1.815 wigner-seitz radius (au A) ENMAX = 211.836; ENMIN = 158.877 eV RCLOC = 2.212 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 363.258 DEXC = .000 RMAX = 3.168 core radius for proj-oper RDEP = 2.745 core radius for depl-charge QCUT = -3.946; QGAM = 7.892 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.600 0 .000 23 2.600 "OUTCAR" 217L, 13026C 2,2 Top RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 274.719; ENMIN = 206.039 eV RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 482.848 DEXC = .000 RMAX = 2.782 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.381 radius for radial grids QCUT = -4.493; QGAM = 8.987 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.800 0 .000 23 2.300 0 .000 23 1.800 0 .000 23 2.300 1 .000 23 2.300 1 -.100 23 2.300 2 .000 23 2.300 2 .000 23 2.300 3 .000 7 .000 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in 75,4 41% local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 14.36 optimisation between [QCUT,QGAM] = [ 10.77, 21.69] = [ 32.49,131.70] Ry Optimized for a Real-space Cutoff 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.771 8.415 0.89E-05 0.12E-04 0.15E-07 0 10 10.771 10.115 0.32E-04 0.77E-04 0.93E-07 1 9 10.771 4.491 0.65E-04 0.88E-05 0.25E-07 1 9 10.771 12.215 0.11E-02 0.12E-03 0.50E-06 2 9 10.771 4.489 0.62E-04 0.17E-03 0.90E-07 2 9 10.771 42.651 0.13E-02 0.33E-02 0.15E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 10.73, 21.61] = [ 32.22,130.83] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.726 4.153 0.77E-05 0.70E-05 0.70E-08 0 8 10.726 13.322 0.80E-04 0.65E-04 0.34E-07 1 8 10.726 4.820 0.11E-03 0.87E-04 0.11E-07 1 8 10.726 4.841 0.14E-02 0.14E-03 0.49E-06 149,3 83% positions in direct lattice |
2樓2010-09-25 09:59:32
3樓2010-09-25 10:00:42
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