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[求助]
结构优化不收敛
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求助大佬，我这个结构总是算出来不收敛。我查看out.dat，还有这个报错， Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful. INCAR如下 SYSTEM = qvasp INCAR-basic PREC = Normal ENCUT = 400 eV NELMIN= 5 LREAL = Auto # ALGO = Fast EDIFF = 1E-5 # ISMEAR = 0 SIGMA = 0.2 NPAR = 2 ## Important to reduce calculate time, equal sqrt(cpu cores) ISPIN = 1 ## For magnetism set Ionic Relaxation ICHARG = 2 EDIFFG = -0.01 force NSW = 200 max steps for IOM IBRION = 2 POTIM = 0.5 ISIF = 3 PSTRESS= 0 LCHARG = .FALSE. LWAVE = F ISYM=0 # Use 'qvasp -cif' to transer format (VESTA or MS) POSCAR如下 CoClBr 1.0 3.4483277798 0.0000000000 0.0000000000 1.7243299215 2.9865907553 0.0000000000 0.0004460439 -0.0024879494 28.3875655003 Co Cl Br 1 1 1 Direct 0.332948019 0.333646009 0.499994996 0.666317989 0.666954004 0.548231001 0.999584950 0.000335000 0.451759999 |
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