SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:00:38 2021
No. of days remaining = 364
Empirical Formula: Ge27 Te27 = 54 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium telluride (GeTe) (hexagonal) (ICSD 56041)
H=-4.3 hr=guess
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -424.08519 KCAL/MOL = -1774.37243 KJ/MOL
H.o.F. per unit cell = -15.70686 KCAL, for 27 unit cells, unit cell = Ge1 Te1
TOTAL ENERGY = -9367.42134 EV
ELECTRONIC ENERGY = -16717458.86221 EV
CORE-CORE REPULSION = 16708091.44088 EV
VOLUME OF UNIT CELL = 166.596 CUBIC ANGSTROMS
DENSITY = 5.986 GRAMS/CC
A = 10.501 ANGSTROMS
B = 4.278 ANGSTROMS
C = 4.278 ANGSTROMS
ALPHA = 119.902 DEGREES
BETA = 89.938 DEGREES
GAMMA = 90.077 DEGREES
VOLUME OF CLUSTER = 1499.36154 ANGSTROMS**3 = 902.936 CM**3/MOLE
GRADIENT NORM = 4.47171 = 0.60852 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 4.779212 EV
HOMO LUMO ENERGIES (EV) = -4.779 1.692
MOLECULAR WEIGHT = 5405.1300
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.15 GPa
Tv( 56) Pressure: -0.03 GPa
Tv( 57) Pressure: -0.04 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 5.531 SECONDS
COMPUTATION TIME = 5.488 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium telluride (GeTe) (hexagonal) (ICSD 56041)
H=-4.3 hr=guess
Ge -0.01128053 +1 0.07092528 +1 0.12331844 +1
Ge -6.45249746 +1 -3.61164109 +1 -0.01180431 +1
Ge -4.29080251 +1 0.08695656 +1 0.08598670 +1
Te -4.29975638 +1 -2.35275934 +1 -1.72410036 +1
Te -2.17539572 +1 -1.20157282 +1 1.81455633 +1
Te -0.01105662 +1 2.49492894 +1 1.91622331 +1
Ge 0.02557164 +1 2.60133786 +1 -3.31940385 +1
Ge -6.41428980 +1 -1.07198530 +1 -3.45632266 +1
Ge -4.25135326 +1 2.61738258 +1 -3.35674921 +1
Te -4.26239306 +1 0.18567273 +1 -5.16686882 +1
Te -2.13790068 +1 1.33755972 +1 -1.62781337 +1
Te 0.02261628 +1 5.03409128 +1 -1.52559443 +1
Ge 0.06683274 +1 5.13836318 +1 -6.76299924 +1
Ge -6.37606594 +1 1.45767198 +1 -6.89924113 +1
Ge -4.21076596 +1 5.14833058 +1 -6.79827862 +1
Te -4.22675654 +1 2.72674898 +1 -8.60920197 +1
Te -2.10070856 +1 3.87707383 +1 -5.07014195 +1
Te 0.05772528 +1 7.57297947 +1 -4.96752894 +1
Ge 2.11646296 +1 -3.63231541 +1 0.05310835 +1
Ge -4.32655106 +1 -7.31669367 +1 -0.08619996 +1
Ge -2.16759348 +1 -3.62591426 +1 0.01327291 +1
Te -2.17388637 +1 -6.06305248 +1 -1.79080166 +1
Te -0.04957194 +1 -4.91209318 +1 1.74847605 +1
Te 2.11397102 +1 -1.21823846 +1 1.84828946 +1
Ge 2.15344098 +1 -1.10240324 +1 -3.39042892 +1
Ge -4.28860216 +1 -4.77686789 +1 -3.52927042 +1
Ge -2.12812895 +1 -1.09553400 +1 -3.42966758 +1
Te -2.13746170 +1 -3.52506919 +1 -5.23384828 +1
Te -0.01250863 +1 -2.37238224 +1 -1.69309333 +1
Te 2.14798786 +1 1.31949995 +1 -1.59331820 +1
Ge 2.19488544 +1 1.43481563 +1 -6.83392516 +1
Ge -4.25212918 +1 -2.24764997 +1 -6.97259288 +1
Ge -2.08597120 +1 1.43553742 +1 -6.87161732 +1
Te -2.10155834 +1 -0.98364878 +1 -8.67544098 +1
Te 0.02364078 +1 0.16665168 +1 -5.13605390 +1
Te 2.18283698 +1 3.85985305 +1 -5.03548792 +1
Ge 4.24213537 +1 -7.34601670 +1 -0.01829411 +1
Ge -2.20061542 +1 -11.02204866 +1 -0.15839173 +1
Ge -0.03795499 +1 -7.32999563 +1 -0.05801497 +1
Te -0.04923375 +1 -9.77620002 +1 -1.85979171 +1
Te 2.07681752 +1 -8.62139751 +1 1.68276930 +1
Te 4.23851461 +1 -4.92938800 +1 1.78115221 +1
Ge 4.27920066 +1 -4.81575849 +1 -3.46177962 +1
Ge -2.16314428 +1 -8.48304207 +1 -3.60349524 +1
Ge 0.00210175 +1 -4.79863289 +1 -3.49931384 +1
Te -0.01283058 +1 -7.23745123 +1 -5.30257569 +1
Te 2.11345764 +1 -6.08153254 +1 -1.75933087 +1
Te 4.27280810 +1 -2.38973982 +1 -1.66069532 +1
Ge 4.32070806 +1 -2.27829257 +1 -6.90488779 +1
Ge -2.12538309 +1 -5.95247310 +1 -7.04463313 +1
Ge 0.04241711 +1 -2.26780336 +1 -6.94145278 +1
Te 0.02390001 +1 -4.69613500 +1 -8.74457558 +1
Te 2.15031190 +1 -3.54289849 +1 -5.20280029 +1
Te 4.30752417 +1 0.14970676 +1 -5.10269337 +1
Tv 8.57209166 +1 4.82869403 +1 3.67139546 +1
Tv 0.10836401 +1 7.62159197 +1 -10.32623824 +1
Tv 6.37526821 +1 -11.13527426 +1 -0.20040258 +1