1949 SCFLOOP # H*Psi AFTER ITERATION 15 paratec release 5.1.11b1 Date: 2002/07/23 18:02:58 $ maintained by David Raczkowski dbraczkowski@lbl.gov (510) 495-2990 ------------ Iteration number: 0 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.7974657729 lattice vectors (a.u.) coord 4.71630127866700 6.36700672620045 0.00000000000000 coord 0.00000000000000 5.30583893850038 6.24909919423378 coord 6.48491425816713 0.00000000000000 4.12676361883363 volume 361.2900000000 au. atomic positions: newtype Si 0.20000 coord -0.12500000000000 -0.12500000000000 -0.12500000000000 coord 0.12500000000000 0.12500000000000 0.12500000000000 number of processors used: 1 grid of k-points: 4 4 4 k-grid shift: 0.5000 0.5000 0.5000 number of irreducible k-points: 32 energy cutoff [Ry]: 25.00000 gaussian smearing [eV]: 0.05000 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.125-0.125-0.125 -0.004238860629 0.004930281065 -0.002584080230 2 0.125 0.125 0.125 0.004238860629 -0.004930281065 0.002584080230 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- -0.37904 -0.44394 -0.28564 0.05368 -0.08864 0.04049 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- -15.43340 -18.07627 -11.63070 2.18569 -3.60938 1.64883 total time: 49.52113s = 0.01376h 6 max_lbfgs 0.000000000000000000E+00 0.000000000000000000E+00 alpha 1477 SCFLOOP # H*Psi AFTER ITERATION 11 ------------ Iteration number: 1 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8462130747 lattice vectors (a.u.) coord 4.52733312413959 6.03795520925775 -0.04559316932655 coord 0.06468690179633 4.93896426611923 5.96001234096566 coord 6.18927679834599 -0.00302798208503 4.00555605144194 volume 312.2056323815 au. atomic positions: newtype Si 0.20000 coord -0.12398042529423 -0.12447620889780 -0.12697061667934 coord 0.12398042529423 0.12447620889780 0.12697061667934 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.124-0.124-0.127 0.002484963852 -0.001136194009 -0.009545807371 2 0.124 0.124 0.127 -0.002484963852 0.001136194009 0.009545807371 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- -0.25864 -0.29165 -0.18727 0.06067 -0.08637 0.04794 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- -12.18695 -13.74218 -8.82394 2.85881 -4.06960 2.25895 total time: 32.07618s = 0.00891h 3.64347748860987641 lambda 0 1473 SCFLOOP # H*Psi AFTER ITERATION 11 ------------ Iteration number: 1 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8475281705 lattice vectors (a.u.) coord 4.09784239248228 5.36291472544012 -0.11710756518212 coord 0.15560086298925 4.23889679945525 5.35974073825965 coord 5.55507715566062 -0.01704665594951 3.71539760040046 volume 224.2437815079 au. atomic positions: newtype Si 0.20000 coord -0.12128520251156 -0.12309157891041 -0.13217989750984 coord 0.12128520251156 0.12309157891041 0.13217989750984 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.121-0.123-0.132 0.018021033678 -0.033912739702 -0.020989066186 2 0.121 0.123 0.132 -0.018021033678 0.033912739702 0.020989066186 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- 0.32996 0.32077 0.30491 0.02788 -0.06562 0.08439 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- 21.64601 21.04327 20.00270 1.82877 -4.30480 5.53620 total time: 24.00798s = 0.00667h 2.45089129025967445 lambda 1 1435 SCFLOOP # H*Psi AFTER ITERATION 11 ------------ Iteration number: 1 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8711476744 lattice vectors (a.u.) coord 4.27902083201935 5.63245822774806 -0.09364913485927 coord 0.12897302495279 4.50626472412981 5.60109987954654 coord 5.81472701643065 -0.00964175215252 3.84086586798860 volume 257.3988186795 au. atomic positions: newtype Si 0.20000 coord -0.12250113323385 -0.12371624494971 -0.12982976725583 coord 0.12250113323385 0.12371624494971 0.12982976725583 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.123-0.124-0.130 0.011038883238 -0.016306082525 -0.017374224739 2 0.123 0.124 0.130 -0.011038883238 0.016306082525 0.017374224739 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- 0.02611 0.01981 0.04973 0.05029 -0.07402 0.06308 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- 1.49209 1.13229 2.84244 2.87396 -4.23026 3.60504 total time: 24.52067s = 0.00681h 0.000000000000000000E+00 0.000000000000000000E+00 alpha 1454 SCFLOOP # H*Psi AFTER ITERATION 11 ------------ Iteration number: 2 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8747128466 lattice vectors (a.u.) coord 4.32458896011608 5.65875976934147 -0.11968679063241 coord 0.22000184606388 4.43517162159011 5.57204570794665 coord 5.85207696906576 -0.00776801574772 3.91455475735484 volume 258.0238580434 au. atomic positions: newtype Si 0.20000 coord -0.12150505864207 -0.12955651653414 -0.12796061957045 coord 0.12150505864207 0.12955651653414 0.12796061957045 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.122-0.130-0.128 -0.001574979510 -0.003899121708 0.006156039225 2 0.122 0.130 0.128 0.001574979510 0.003899121708 -0.006156039225 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- 0.01050 -0.00140 0.05469 0.01014 -0.02766 0.01244 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- 0.59853 -0.07973 3.11828 0.57830 -1.57692 0.70953 total time: 24.78121s = 0.00688h 1.23632388222933143 lambda 0 0.000000000000000000E+00 0.000000000000000000E+00 alpha 1436 SCFLOOP # H*Psi AFTER ITERATION 11 ------------ Iteration number: 3 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8757933397 lattice vectors (a.u.) coord 4.35742640293143 5.67826541931129 -0.14406472464692 coord 0.25959858176725 4.39813973657754 5.60603715099239 coord 5.88674665756431 -0.01580263055895 3.98489813286922 volume 262.0016569367 au. atomic positions: newtype Si 0.20000 coord -0.12374280309480 -0.12945533730729 -0.12626429597528 coord 0.12374280309480 0.12945533730729 0.12626429597528 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.124-0.129-0.126 -0.004720981380 0.002877213404 0.006861604965 2 0.124 0.129 0.126 0.004720981380 -0.002877213404 -0.006861604965 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- -0.01779 -0.02233 0.02590 0.00511 -0.00942 -0.00471 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- -0.99861 -1.25396 1.45415 0.28700 -0.52885 -0.26428 total time: 24.69035s = 0.00686h 1.38707868445777693 lambda 0 0.000000000000000000E+00 0.000000000000000000E+00 alpha 1347 SCFLOOP # H*Psi AFTER ITERATION 10 ------------ Iteration number: 4 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8763036938 lattice vectors (a.u.) coord 4.36596921784441 5.65656050255362 -0.18212087520571 coord 0.30119345629955 4.31189089461922 5.63237333074212 coord 5.87490196822370 -0.02299387875350 4.05153469911502 volume 261.7235558624 au. atomic positions: newtype Si 0.20000 coord -0.12659091342565 -0.12730256864157 -0.12545000529829 coord 0.12659091342565 0.12730256864157 0.12545000529829 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.127-0.127-0.125 -0.003595276993 0.004504335940 0.003039127561 2 0.127 0.127 0.125 0.003595276993 -0.004504335940 -0.003039127561 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- -0.00955 -0.00731 0.01024 -0.00345 0.00892 -0.01116 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- -0.53697 -0.41063 0.57572 -0.19388 0.50110 -0.62750 total time: 23.21347s = 0.00645h 1.00979046938569361 lambda 0 0.000000000000000000E+00 0.000000000000000000E+00 alpha 1345 SCFLOOP # H*Psi AFTER ITERATION 10 ------------ Iteration number: 5 ------------ number of symmetry operations: 2 total energy (not enthalpy) = -15.8764038986 lattice vectors (a.u.) coord 4.35849031345317 5.64971705591197 -0.18255888472352 coord 0.28980433237674 4.31418096668617 5.65123929350054 coord 5.86173790807762 -0.02114238310636 4.05060261224637 volume 261.8241901538 au. atomic positions: newtype Si 0.20000 coord -0.12672606816044 -0.12584907849005 -0.12628614023123 coord 0.12672606816044 0.12584907849005 0.12628614023123 antiferromagnetic moment [Bohr magneton]: 0.00000 magnetic energy: 0.00000 forces : coord cartesian force [Ry/a.u.] a1 a2 a3 -x- -y- -z- 1 -0.127-0.126-0.126 0.000694931034 0.000151661503 -0.000963483825 2 0.127 0.126 0.126 -0.000694931034 -0.000151661503 0.000963483825 stress : sigma * v (ry) (cartes) -xx- -yy- -zz- -xy- -yz- -zx- -0.00561 -0.00352 0.00027 -0.00055 0.00073 0.00179 sigma (gpa) -xx- -yy- -zz- -xy- -yz- -zx- -0.31500 -0.19792 0.01513 -0.03109 0.04083 0.10039 total time: 23.31117s = 0.00648h