<div dir="ltr">Dear ALL, What I want to do at the moment is to optimize the cubic MgO structure (both cell parameter and atom position) at a certain pressure 10000 bar (T = 0 K, no MD) . I don't know why my calculation complete normally, but the stress tensor shows that the final Stress is about 595 bar. Could anyone suggest me what's wrong with the input file, Is it a correct input file for optimizing cell parameter and atom position at the same time? Thanks. Tao file.inp &GLOBAL PROJECT CELL_pressure RUN_TYPE CELL_OPT PRINT_LEVEL low &END GLOBAL &MOTION &PRINT &STRESS &END STRESS &END PRINT &CELL_OPT TYPE GEO_OPT OPTIMIZER LBFGS MAX_ITER 30 EXTERNAL_PRESSURE [bar] 10000.0 0.0 0.0 0.0 1000.0 0.0 0.0 0.0 10000.0 KEEP_ANGLES KEEP_SYMMETRY &END &GEO_OPT MAX_ITER 300 MINIMIZER LBFGS &END &PRINT &END &END &END &FORCE_EVAL &PRINT &STRESS_TENSOR NDIGITS 4 &END STRESS_TENSOR &END PRINT METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 300 &END MGRID &QS &END QS &SCF &END SCF &XC &XC_FUNCTIONAL LDA &PADE .TRUE. &END PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 4.0 4.0 4.0 SYMMETRY cubic &END CELL &COORD SCALED Mg 0.000000000 0.000000000 0.000000000 Mg 0.000000000 0.500000000 0.500000000 Mg 0.500000000 0.000000000 0.500000000 Mg 0.500000000 0.500000000 0.000000000 O 0.500000000 0.500000000 0.500000000 O 0.500000000 0.000000000 0.000000000 O 0.000000000 0.500000000 0.000000000 O 0.000000000 0.000000000 0.500000000 &END COORD &KIND Mg BASIS_SET SZV-GTH POTENTIAL GTH-lda-q2 &END KIND &KIND O BASIS_SET SZV-GTH POTENTIAL GTH-lda-q6 &END KIND &END SUBSYS STRESS_TENSOR ANALYTICAL &END FORCE_EVAL </div>