&GLOBAL PROJECT Li2MnO3 RUN_TYPE CELL_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &SUBSYS &KIND Li ELEMENT Li BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 &BS T &ALPHA N 2 L 0 NEL -1 &END ALPHA &BETA N 2 L 0 NEL -1 &END BETA &END BS &END KIND &KIND Mn ELEMENT Mn BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q15 &BS T &ALPHA N 3 4 L 2 0 NEL +1 -2 &END ALPHA &BETA N 3 4 L 2 0 NEL -5 -2 &END BETA &END BS &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &BS T &ALPHA N 2 L 1 NEL +2 &END ALPHA &BETA N 2 L 1 NEL +2 &END BETA &END BS &END KIND &CELL ABC 5.00244689 5.00244388 9.73411427 ALPHA_BETA_GAMMA 85.21902347 85.21904555 119.89705373 SYMMETRY TRICLINIC MULTIPLE_UNIT_CELL 2 2 2 &CELL_REF ABC 7.503670335 7.50366582 14.601171405 ALPHA_BETA_GAMMA 85.21902347 85.21904555 119.89705373 MULTIPLE_UNIT_CELL 2 2 2 &END CELL_REF PERIODIC XYZ &END CELL &COORD Li 2.065803 3.570683 9.598338 Li 0.405652 0.701158 4.799174 Li 2.084575 3.603117 2.399549 Li 1.235738 2.135929 7.198799 Li -0.379749 2.134713 2.399549 Li 1.280403 5.004223 7.198790 Li 2.039915 0.734822 2.399558 Li 3.700066 3.604340 7.198790 Mn 4.562826 2.126023 9.598367 Mn -0.431262 5.015366 9.598406 Mn 0.409317 3.593099 4.799155 Mn 2.911094 2.145909 4.799174 O 1.303882 2.253702 3.707506 O 2.964027 5.123210 8.506699 O 0.356290 0.615842 1.091639 O 2.016437 3.485336 5.890823 O -1.196161 3.490373 3.725522 O 2.957404 2.023168 8.524686 O 3.040482 2.166753 1.073652 O -0.301768 5.036271 5.872826 O 0.362887 3.715873 1.073662 O 3.622093 0.702769 3.725512 O 0.279817 3.572294 8.524706 O -0.485965 2.248686 5.872826 &END COORD &TOPOLOGY MULTIPLE_UNIT_CELL 2 2 2 &END TOPOLOGY &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 LSD MULTIPLICITY 49 &MGRID CUTOFF 600 REL_CUTOFF 100 NGRIDS 5 &END MGRID &QS EPS_DEFAULT 1.0E-12 EXTRAPOLATION_ORDER 3 METHOD GPW EXTRAPOLATION USE_GUESS PW_GRID NS-FULLSPACE &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-8 MAX_SCF 600 ADDED_MOS 200 &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 298.15 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &OUTER_SCF T EPS_SCF 1.0E-08 MAX_SCF 500 OPTIMIZER DIIS &END OUTER_SCF &MIXING T METHOD BROYDEN_MIXING ALPHA 0.4 NBROYDEN 8 &END MIXING &END SCF &XC DENSITY_CUTOFF 1.0E-10 GRADIENT_CUTOFF 1.0E-10 TAU_CUTOFF 1.0E-10 &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION ORIG &END PBE &END XC_FUNCTIONAL &END XC &POISSON PERIODIC XYZ &END POISSON &END DFT &END FORCE_EVAL &MOTION &CELL_OPT KEEP_SYMMETRY TRUE KEEP_ANGLES TRUE TYPE DIRECT_CELL_OPT MAX_ITER 400 MAX_DR 8.0E-07 RMS_DR 4.0E-07 MAX_FORCE 1.0E-07 RMS_FORCE 1.0E-08 OPTIMIZER BFGS &BFGS USE_MODEL_HESSIAN yes &END BFGS &END CELL_OPT &PRINT &TRAJECTORY on FORMAT xyz &END TRAJECTORY &END PRINT &END MOTION