!!! Generated by ASE !!! &MOTION &PRINT &TRAJECTORY FORMAT XYZ &END TRAJECTORY &CELL &END CELL &END PRINT &END MOTION &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &DFT UKS .TRUE. CHARGE 0 MULTIPLICITY 1 WFN_RESTART_FILE_NAME cp2k-RESTART.kp BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 RELATIVE_CUTOFF 50 CUTOFF [eV] 8.000000000000000000e+02 &END MGRID &QS EPS_DEFAULT 1.0E-12 METHOD GPW EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS RESTART ADDED_MOS 200 CHOLESKY OFF MAX_SCF 200 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 3.0000E+2 &END SMEAR &MIXING T METHOD BROYDEN_MIXING ALPHA 4.0000000000000002E-01 BETA 1.5000000000000000E+00 NMIXING 5 NBUFFER 8 &END MIXING &END SCF &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON &KPOINTS SCHEME MONKHORST-PACK 8 8 8 FULL_GRID .TRUE. &END KPOINTS &LS_SCF MAX_SCF 200 &END LS_SCF &XC &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL &END XC &END DFT &PRINT &STRESS_TENSOR ON &END STRESS_TENSOR &END PRINT &SUBSYS &COORD Cu 2.683164727356096790e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 2.938430275364440547e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 3.193695823372784304e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 3.448961371381128060e+01 1.647377632857454444e+01 1.500000000000000000e+01 Cu 2.810797501360268669e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 3.066063049368612425e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 3.321328597376955827e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 3.576594145385299583e+01 1.868444082143636109e+01 1.500000000000000000e+01 Cu 2.938430275364440547e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.193695823372784304e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.448961371381128060e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.704226919389471107e+01 2.089510531429818130e+01 1.500000000000000000e+01 Cu 3.066063049368612070e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 3.321328597376955827e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 3.576594145385299583e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 3.831859693393643340e+01 2.310576980716000151e+01 1.500000000000000000e+01 Cu 2.683164727356096790e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 2.938430275364440547e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 3.193695823372784304e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 3.448961371381128060e+01 1.500000000000000000e+01 1.708423447177455046e+01 Cu 2.810797501360268669e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 3.066063049368612425e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 3.321328597376955827e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 3.576594145385299583e+01 1.721066449286181665e+01 1.708423447177455046e+01 Cu 2.938430275364440547e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.193695823372784304e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.448961371381128060e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.704226919389471107e+01 1.942132898572363686e+01 1.708423447177455046e+01 Cu 3.066063049368612425e+01 2.163199347858545352e+01 1.708423447177455046e+01 Cu 3.321328597376955827e+01 2.163199347858545352e+01 1.708423447177455046e+01 Cu 3.576594145385299583e+01 2.163199347858545352e+01 1.708423447177455046e+01 Cu 3.831859693393643340e+01 2.163199347858545352e+01 1.708423447177455046e+01 &END COORD &CELL PERIODIC XY A 4.314986775165566257e+01 0.000000000000000000e+00 0.000000000000000000e+00 B 2.200037645584174584e+01 3.810576980716000151e+01 0.000000000000000000e+00 C 0.000000000000000000e+00 0.000000000000000000e+00 3.208423447177455046e+01 &END CELL &KIND Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT cp2k PRINT_LEVEL MEDIUM &END GLOBAL