SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:00:28 2021
No. of days remaining = 364
Empirical Formula: Ge32 Te32 = 64 atoms
MERS=(2,2,2) RELSCF=5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium telluride (GeTe) (cubic) (ICSD 600823)
h=-4.3 hr=guess
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -490.22832 KCAL/MOL = -2051.11529 KJ/MOL
H.o.F. per unit cell = -15.31963 KCAL, for 32 unit cells, unit cell = Ge1 Te1
TOTAL ENERGY = -11101.59166 EV
ELECTRONIC ENERGY = -23387695.41672 EV
CORE-CORE REPULSION = 23376593.82506 EV
VOLUME OF UNIT CELL = 221.760 CUBIC ANGSTROMS
DENSITY = 5.996 GRAMS/CC
A = 6.053 ANGSTROMS
B = 6.053 ANGSTROMS
C = 6.053 ANGSTROMS
ALPHA = 90.004 DEGREES
BETA = 89.992 DEGREES
GAMMA = 89.999 DEGREES
VOLUME OF CLUSTER = 1774.07990 ANGSTROMS**3 = 1068.375 CM**3/MOLE
GRADIENT NORM = 4.96651 = 0.62081 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 4.313286 EV
HOMO LUMO ENERGIES (EV) = -4.313 1.814
MOLECULAR WEIGHT = 6406.0800
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.10 GPa
Tv( 66) Pressure: -0.11 GPa
Tv( 67) Pressure: -0.06 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 6.719 SECONDS
COMPUTATION TIME = 6.686 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) RELSCF=5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium telluride (GeTe) (cubic) (ICSD 600823)
h=-4.3 hr=guess
Ge -0.01597579 +1 -0.00722014 +1 -0.00386521 +1
Ge -4.31055588 +1 -0.00857337 +1 -0.00415667 +1
Ge -2.16584028 +1 -3.72713027 +1 -0.00268772 +1
Ge -2.16430384 +1 -1.24906698 +1 -3.50952130 +1
Te -4.27943202 +1 -2.46978260 +1 -1.74298131 +1
Te -0.04918884 +1 -2.46969165 +1 -1.74392336 +1
Te -2.16317118 +1 1.19316992 +1 -1.74667768 +1
Te -2.16313236 +1 -1.24764657 +1 1.71095382 +1
Ge 4.26343786 +1 2.46280804 +1 -3.49837858 +1
Ge -0.03033258 +1 2.46373407 +1 -3.49877035 +1
Ge 2.11662317 +1 -1.25704586 +1 -3.49904069 +1
Ge 2.11611342 +1 1.22084123 +1 -7.00328947 +1
Te 0.00115121 +1 0.00034613 +1 -5.23687096 +1
Te 4.23306695 +1 -0.00099292 +1 -5.23716207 +1
Te 2.11705543 +1 3.66183798 +1 -5.24204653 +1
Te 2.11795458 +1 1.22191695 +1 -1.78305012 +1
Ge 4.26351895 +1 -2.48101525 +1 3.48891013 +1
Ge -0.02923003 +1 -2.48012933 +1 3.48875528 +1
Ge 2.11706329 +1 -6.19924515 +1 3.48967862 +1
Ge 2.11542645 +1 -3.71992002 +1 -0.01714335 +1
Te 0.00097814 +1 -4.94226356 +1 1.74943787 +1
Te 4.23158081 +1 -4.94124437 +1 1.74827147 +1
Te 2.11924326 +1 -1.27512551 +1 1.74649529 +1
Te 2.11654497 +1 -3.72253825 +1 5.20268466 +1
Ge 8.54356080 +1 -0.01133408 +1 -0.00593667 +1
Ge 4.25035248 +1 -0.00853103 +1 -0.00582398 +1
Ge 6.39709576 +1 -3.72965492 +1 -0.00616330 +1
Ge 6.39801538 +1 -1.25135679 +1 -3.50988656 +1
Te 4.28148352 +1 -2.47285575 +1 -1.74488848 +1
Te 8.51387989 +1 -2.47307850 +1 -1.74477587 +1
Te 6.39947047 +1 1.19364160 +1 -1.74880603 +1
Te 6.39736474 +1 -1.25170931 +1 1.70947205 +1
Ge -0.01507888 +1 4.93507611 +1 3.48992544 +1
Ge -4.30863150 +1 4.93558571 +1 3.48957324 +1
Ge -2.16309412 +1 1.21652043 +1 3.48983457 +1
Ge -2.16326072 +1 3.69561221 +1 -0.01844075 +1
Te -4.27567100 +1 2.47515259 +1 1.74668259 +1
Te -0.04742671 +1 2.47427895 +1 1.74720915 +1
Te -2.16129234 +1 6.13522721 +1 1.74679903 +1
Te -2.16404796 +1 3.69609350 +1 5.20211584 +1
Ge 4.26592655 +1 7.40459451 +1 -0.00532730 +1
Ge -0.02833499 +1 7.40676915 +1 -0.00627878 +1
Ge 2.11616994 +1 3.68767780 +1 -0.00632211 +1
Ge 2.11757099 +1 6.16745625 +1 -3.51424480 +1
Te 0.00231526 +1 4.94708542 +1 -1.74955010 +1
Te 4.23218155 +1 4.94435533 +1 -1.74779666 +1
Te 2.12036499 +1 8.60307036 +1 -1.74689874 +1
Te 2.11735880 +1 6.16559718 +1 1.70883756 +1
Ge 4.26606996 +1 2.46311677 +1 6.98378833 +1
Ge -0.02755638 +1 2.46396763 +1 6.98339474 +1
Ge 2.11817612 +1 -1.25576472 +1 6.98204541 +1
Ge 2.11671826 +1 1.22371939 +1 3.47599338 +1
Te 0.00202718 +1 0.00125025 +1 5.24182032 +1
Te 4.23269266 +1 0.00265171 +1 5.24035860 +1
Te 2.12028724 +1 3.66656397 +1 5.24097047 +1
Te 2.11957458 +1 1.22358486 +1 8.69055889 +1
Ge 8.54830884 +1 4.93285666 +1 3.48730684 +1
Ge 4.25258273 +1 4.93336134 +1 3.48737958 +1
Ge 6.39674585 +1 1.21512797 +1 3.48704867 +1
Ge 6.39865376 +1 3.69376556 +1 -0.01864084 +1
Te 4.27956895 +1 2.47212281 +1 1.74449302 +1
Te 8.51273058 +1 2.47178317 +1 1.74490266 +1
Te 6.40188228 +1 6.13434388 +1 1.74666473 +1
Te 6.40111161 +1 3.69434842 +1 5.19767054 +1
Tv 8.56036956 +1 4.94067743 +1 -6.99023308 +1
Tv 8.56027471 +1 -4.94410439 +1 6.98804998 +1
Tv 0.00341198 +1 9.88476104 +1 6.98776415 +1