! $Id: cpmd-init-wave.in,v 1.3 2004/04/26 15:23:09 akohlmey Exp $ ! Wavefunction optimization template for bulk 32 Water. ! Tested with CPMD v3.7 and v3.5. &CPMD MOLECULAR DYNAMICS CP RESTART ALL LATEST QUENCH BO ELECTRONS TEMPERATURE 923.0 NOSE IONS MASSIVE 923.0 2500.0 NOSE ELECTRONS 0.02 10000.0 MAXSTEP 20000 TRAJECTORY SAMPLE 1 TIMESTEP 4.0 EMASS 600.0 CONVERGENCE 1.0e-6 1.0e-6 STORE 1000 MEMORY BIG REAL SPACE WFN KEEP 1000 SUBTRACT COMVEL 1000 &END &DFT NEWCODE FUNCTIONAL BLYP GC-CUTOFF 5.0e-6 &END &SYSTEM ANGSTROM SYMMETRY 14 CHARGE 4.0 CELL 10.9473 1.0 1.0 0.0 0.0 0.0 CUTOFF 90.0 &END &ATOMS ATOMIC CHARGES 1.0 -1.0 2.0 1.0 ISOTOPE 6.941 18.9984 9.012182 3.016 */home/p05035/work/Li_GO_BLYP.psp KLEINMAN-BYLANDER LMAX=S 32 3.7395 4.7023 5.2880 -4.3007 0.6717 2.0325 1.1204 -4.3142 0.7210 0.1838 2.3598 5.1773 -2.8324 -3.6128 3.8552 -2.3896 4.2000 3.4894 -0.9055 -0.2143 -4.9493 4.1490 -3.2333 1.8712 4.0291 1.9823 0.5018 -2.1893 2.8040 -4.5917 2.8607 1.0325 -4.4428 3.8112 -0.0611 2.2648 2.0426 1.9851 2.4187 4.9511 -0.0490 4.6450 1.6903 -0.2590 4.1438 0.8453 0.8729 -0.6008 3.9615 -1.5332 -4.3083 4.3836 3.2792 -2.4894 -5.1797 -0.1693 -0.6988 -0.0564 -1.8924 -0.9392 5.1907 -3.9327 -4.4099 -1.7330 -2.8380 0.9947 -1.6816 2.5830 1.2386 -4.3836 -0.3883 -3.7954 -1.6039 1.4682 3.7327 -4.4973 3.9892 1.0476 2.2193 4.2035 -1.2648 -1.5312 -4.2008 -1.3721 -4.7671 4.3727 5.3217 3.5581 -5.3220 3.0288 0.8686 -3.3826 4.7887 4.7688 -5.3548 -0.2231 */home/p05035/work/F_GO_BLYP.psp KLEINMAN-BYLANDER LMAX=P 64 2.9384 -0.2707 5.3511 -1.7432 -3.1023 -2.9361 3.7214 1.9451 2.7214 5.1548 0.5147 0.7282 -2.4300 2.6759 2.6609 -4.8428 -0.6781 3.1658 0.5830 -1.2629 -2.2130 -5.4489 -2.3707 2.0324 -5.3751 1.6461 3.5073 0.0851 -1.4624 2.4509 -1.7958 -3.0936 -5.0332 1.7942 -4.8234 -3.0577 -4.3735 -5.4508 1.1197 5.2709 -0.1558 -4.5622 5.0681 -2.9553 -2.6638 -0.3609 3.7521 1.4211 3.0015 5.1046 -4.2047 4.1222 -4.8556 1.6792 2.3849 -2.6677 4.5004 3.1210 2.1711 -3.3102 0.3751 2.2973 -4.0789 2.0600 -2.8427 1.5683 -1.6865 -2.6303 2.7875 -0.0230 3.9390 4.3636 -3.5983 2.3561 -3.7501 -5.3493 -5.3597 -4.8328 3.8125 4.0766 -0.9907 -2.8764 -4.0534 0.9627 1.1443 -1.3832 0.4135 0.9853 1.1989 4.0599 -1.8414 -0.5073 2.1419 0.3918 -0.9389 -4.0145 -1.5278 1.3995 -5.4038 1.4184 4.6767 0.5674 3.8039 -4.0137 3.7978 1.3254 -4.7789 -4.9474 0.9703 5.4520 3.2084 -0.6571 -3.3925 -0.2431 5.2836 3.0096 2.0130 -3.1537 -5.2690 2.5502 4.3082 -1.8197 3.7887 -5.3375 2.5581 -2.4338 -2.9167 4.0455 5.3434 -2.5595 -1.4329 -3.9835 5.1593 -3.9573 -0.8089 -3.0875 3.5577 0.2043 -1.5613 -0.8838 -0.0816 2.3694 -0.8417 2.0515 1.9676 4.2222 4.3289 -4.4987 0.7791 -2.4264 -1.1776 -1.1100 4.0711 -2.8889 0.8196 0.7193 -2.5908 2.7651 -1.5524 4.3971 -3.0579 -5.3476 1.4114 3.4656 2.2127 5.4100 -1.8369 -1.2698 -2.4570 4.7557 -1.3267 -0.8807 0.9486 0.4790 4.9774 3.5330 4.1447 -4.1363 -2.7557 3.4922 2.2423 1.5406 0.5172 2.0714 -1.5105 -3.4625 0.7822 3.5936 -2.2339 0.8637 1.6415 -2.0876 */home/p05035/work/Be_GO_BLYP.psp KLEINMAN-BYLANDER LMAX=S 16 0.9563 4.5709 3.9580 1.0470 -1.2410 -3.2703 -3.4718 -4.8077 1.6256 1.9803 -5.2278 -3.9317 -4.9224 -1.9807 2.9500 -1.1090 -1.3482 2.9843 -2.5797 3.8152 -1.1281 -1.9988 -2.5636 -3.9203 4.9575 2.4945 3.1614 3.6329 -2.9165 4.3622 0.8210 3.8894 1.4386 -4.3605 1.9944 -2.9000 -1.8576 0.2069 0.5785 5.2037 -2.8769 -1.5371 0.6754 2.4480 -2.7575 1.6103 -1.5842 1.3610 */home/p05035/work/H_GO_BLYP.psp KLEINMAN-BYLANDER LMAX=S 4 0.0 0.0 0.0 2.00 2.00 -2.00 1.20 -2.4 2.9 -4.00 0.30 0.0 &END