&CONTROL calculation = "relax" pseudo_dir = '/home/x/xzhang/Pseudo/CdSe/' outdir = '/scratch/200705151099' tprnfor=.true. tstress=.true. forc_conv_thr = 8.0D-4 nstep = 1000 / &SYSTEM ibrav = 1 a = 35.D0 nat = 139 ntyp = 8 ecutwfc = 25.D0 / &ELECTRONS electron_maxstep = 500 mixing_mode='plain' mixing_beta = 0.7D0 diagonalization = 'cg' / &IONS pot_extrapolation = 'second order' wfc_extrapolation = 'second_order' / ATOMIC_SPECIES Cd 112.411 Cd.pz.UPF X 1.008 X.pz.UPF Se 78.96 Se.pz.UPF H 1.008 H.pz.UPF C 12.0107 C.pz.UPF N 14.007 N.pz.UPF O 16.000 O.pz.UPF P 30.974 P.pz.UPF K_POINTS (automatic) 1 1 1 0 0 0 ATOMIC_POSITIONS (angstrom) C -4.09771 2.24031 -3.55259 0 0 0 O -4.38771 0.77831 -3.30759 0 0 0 C -2.73771 2.70231 -2.99259 0 0 0 C -1.58271 1.90131 -3.61859 0 0 0 N -0.28871 2.55831 -3.20159 0 0 0 C 0.88829 1.71931 -2.75259 0 0 0 O 0.76729 0.21631 -2.71059 0 0 0 N 2.19229 2.37631 -2.35759 0 0 0 C 2.33229 3.87931 -2.40259 0 0 0 O 3.64929 4.52931 -2.05159 0 0 0 C 1.12829 4.74531 -2.80759 0 0 0 C 1.26829 6.27631 -2.89159 0 0 0 C -0.18771 4.06431 -3.21359 0 0 0 H -1.66371 1.95231 -4.75459 0 0 0 H -2.70571 2.58831 -1.85859 0 0 0 H -2.60371 3.80231 -3.26059 0 0 0 H -4.91971 2.86331 -3.06759 0 0 0 H -1.08371 4.69331 -3.53359 0 0 0 H 0.57129 6.67731 -3.69859 0 0 0 H 2.34529 6.54431 -3.15159 0 0 0 H 0.99429 6.73831 -1.88659 0 0 0 H 3.05129 1.75031 -2.03659 0 0 0 P -4.35171 0.39231 -1.51059 0 0 0 O -5.76271 -0.71469 -1.09859 0 0 0 O -4.47071 1.95231 -0.54159 0 0 0 O -2.79771 -0.49969 -1.10259 0 0 0 C -2.75571 -1.78269 -1.89559 0 0 0 C -1.59971 -2.70569 -1.45659 0 0 0 O -0.30971 -1.91669 -1.50559 0 0 0 C -1.72471 -3.12869 0.01941 0 0 0 O -0.68071 -4.17369 0.32141 0 0 0 C -1.27371 -1.84069 0.72141 0 0 0 C 0.03929 -1.63869 -0.05759 0 0 0 N 0.61929 -0.25569 0.10841 0 0 0 C 2.06629 -0.08369 0.51241 0 0 0 O 2.92229 -1.30069 0.77341 0 0 0 N 2.66529 1.29731 0.64841 0 0 0 C 1.82329 2.52131 0.37841 0 0 0 O 2.42829 3.89931 0.49241 0 0 0 C 0.34829 2.36031 -0.02059 0 0 0 C -0.49471 3.59531 -0.38659 0 0 0 C -0.24871 0.95131 -0.15159 0 0 0 H -2.62771 -1.51869 -2.99659 0 0 0 H -3.73971 -2.34169 -1.75759 0 0 0 H -1.58671 -3.61969 -2.13759 0 0 0 H 0.78229 -2.43369 0.28241 0 0 0 H -1.10871 -1.94469 1.84441 0 0 0 H -2.00471 -0.99669 0.50941 0 0 0 H -2.76571 -3.50069 0.29641 0 0 0 H -1.33771 0.81731 -0.45959 0 0 0 H -1.25771 3.30831 -1.18459 0 0 0 H 0.19129 4.41031 -0.79459 0 0 0 H -1.03471 3.97831 0.54041 0 0 0 H 3.72829 1.41231 0.94641 0 0 0 P -0.90271 -4.80669 2.03441 0 0 0 O -1.81571 -6.40369 1.99041 0 0 0 O -1.82671 -3.57969 3.04741 0 0 0 O 0.77329 -5.01869 2.75741 0 0 0 C 1.66829 -5.72969 1.77341 0 0 0 C 3.14429 -5.52069 2.16541 0 0 0 O 3.41129 -4.03369 2.21541 0 0 0 C 2.90829 -3.46769 3.52341 0 0 0 N 2.62729 -1.99069 3.39041 0 0 0 C 3.72529 -0.98469 3.65341 0 0 0 O 5.12029 -1.46669 3.97441 0 0 0 N 3.43729 0.49931 3.59341 0 0 0 C 2.04129 0.99231 3.29741 0 0 0 O 1.75529 2.47331 3.24441 0 0 0 C 0.91029 -0.01869 3.04841 0 0 0 C -0.50171 0.47531 2.68541 0 0 0 C 1.22329 -1.52369 3.08141 0 0 0 H 1.50829 -5.26569 0.74441 0 0 0 H 1.41129 -6.83969 1.73341 0 0 0 H 3.80229 -6.00269 1.36941 0 0 0 H 3.68429 -3.64869 4.33741 0 0 0 H 0.39829 -2.28469 2.87841 0 0 0 H -1.12171 0.59131 3.63441 0 0 0 H -1.00271 -0.27769 1.99341 0 0 0 H -0.42271 1.48131 2.15441 0 0 0 H 4.25429 1.22831 3.77241 0 0 0 H -4.10971 2.42431 -4.67759 0 0 0 H -1.62471 0.81331 -3.27759 0 0 0 H -4.45571 1.71531 0.54241 0 0 0 H 3.36529 -5.98769 3.18241 0 0 0 H 1.93729 -3.97869 3.82441 0 0 0 H -1.93271 -3.95969 4.08441 0 0 0 Cd -1.19238 5.74016 1.48869 1 1 1 Se -2.54738 7.46016 -0.02231 1 1 1 Cd -2.19138 10.01316 0.37069 1 1 1 X -3.53238 10.92016 -0.36931 1 1 1 X -0.65338 10.51816 -0.36931 1 1 1 X -2.14538 10.34316 2.11869 1 1 1 Cd -2.21638 7.37716 -2.60631 1 1 1 X -3.58638 6.51916 -3.35331 1 1 1 X -0.70338 6.51916 -2.98331 1 1 1 X -2.13438 9.03516 -3.24731 1 1 1 Cd -5.15938 7.44116 0.01669 1 1 1 X -5.72538 6.59716 1.47869 1 1 1 X -5.76838 6.59716 -1.42831 1 1 1 X -5.76538 9.11416 0.02569 1 1 1 Se -0.06738 7.02116 3.53169 1 1 1 Cd -0.59038 9.55516 3.85269 1 1 1 X -2.15338 9.93916 3.09269 1 1 1 X 0.69262 10.52616 3.09269 1 1 1 X -0.66738 9.92916 5.59069 1 1 1 Cd 2.53462 7.10316 3.66969 1 1 1 X 3.22962 6.28316 2.25069 1 1 1 X 3.07562 6.28316 5.15369 1 1 1 X 3.07362 8.79916 3.69769 1 1 1 Cd -0.54238 6.23416 5.97669 1 1 1 X 0.82462 5.25516 6.56069 1 1 1 X -2.02938 5.25516 6.00669 1 1 1 X -0.74738 7.65516 7.02769 1 1 1 Se 0.68162 4.53816 0.03269 1 1 1 Cd -0.06138 3.09816 -2.01031 1 1 1 X -1.43838 2.07016 -1.54331 1 1 1 X 1.29362 2.07016 -2.53631 1 1 1 X -0.54738 4.16916 -3.34631 1 1 1 Cd 2.49662 6.01016 -1.12231 1 1 1 X 2.52862 5.65216 -2.86631 1 1 1 X 4.08962 5.65216 -0.41331 1 1 1 X 2.10962 7.73016 -0.87631 1 1 1 Cd 2.27462 2.79616 1.15169 1 1 1 X 3.95162 3.11616 0.64769 1 1 1 X 1.80662 1.15416 0.64769 1 1 1 X 2.15062 2.93116 2.92169 1 1 1 Se -2.87538 3.89816 2.43669 1 1 1 Cd -5.43738 4.39616 2.33569 1 1 1 X -6.23638 3.68516 3.75869 1 1 1 X -6.12238 3.68516 0.85369 1 1 1 X -5.69938 6.15616 2.32469 1 1 1 Cd -2.85538 1.52716 1.34169 1 1 1 X -1.40038 1.35216 0.33069 1 1 1 X -4.30738 1.32816 0.33069 1 1 1 X -2.84538 0.28416 2.61669 1 1 1 Cd -2.67038 3.21216 4.94869 1 1 1 X -1.19338 2.24616 5.18169 1 1 1 X -4.09038 2.24616 5.41769 1 1 1 X -2.58838 4.67516 5.95869 1 1 1 H -2.57338 -1.64184 -5.42131 0 0 0 H -0.29738 -2.79784 -3.67631 0 0 0 H -3.48138 -2.29484 -0.51831 0 0 0 H 2.94862 -9.09984 2.03269 0 0 0 H 3.17262 -7.68284 3.14269 0 0 0 H -1.23938 -7.26484 2.86169 0 0 0