i want to use vc-relax in p6/3mmc phase of ptal2 but at end the error looks like this
2445 ! total energy = -228.56236722 Ry 2446 Harris-Foulkes estimate = -228.56236722 Ry 2447 estimated scf accuracy < 8.1E-09 Ry 2448 2449 The total energy is the sum of the following terms: 2450 2451 one-electron contribution = 14.22118625 Ry 2452 hartree contribution = 21.19884711 Ry 2453 xc contribution = -137.66928250 Ry 2454 ewald contribution = -126.31282800 Ry 2455 smearing contrib. (-TS) = -0.00029008 Ry 2456 2457 convergence has been achieved in 7 iterations 2458 2459 Forces acting on atoms (Ry/au): 2460 2461 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 2462 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 2463 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 2464 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 2465 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 2466 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 2467 2468 Total force = 0.000000 Total SCF correction = 0.000000 2469 2470 2471 entering subroutine stress ... 2472 2473 total stress (Ry/bohr**3) (kbar) P= 0.13 2474 0.00000208 0.00000000 0.00000000 0.31 0.00 0.00 2475 0.00000000 0.00000208 0.00000000 0.00 0.31 0.00 2476 0.00000000 0.00000000 -0.00000142 0.00 0.00 -0.21 2477 2480 (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00) 2481 2482 End of BFGS Geometry Optimization 2483 2484 Final enthalpy = -228.5623672168 Ry 2485 Begin final coordinates 2486 new unit-cell volume = 616.53001 a.u.^3 ( 91.36032 Ang^3 ) 2487 2488 CELL_PARAMETERS (alat= 8.07405095) 2489 1.021263439 0.000000000 0.000000000 2490 -0.510631719 0.884440082 0.000000000 2491 0.000000000 0.000000000 1.296801680 2492 2493 ATOMIC_POSITIONS (crystal) 2494 al 0.000000000 0.000000000 0.000000000 2495 pt 0.333333333 0.666666667 0.250000000 2496 al 0.333333333 0.666666667 0.750000000 2497 al 0.000000000 0.000000000 0.500000000 2498 pt 0.666666667 0.333333333 0.750000000 2499 al 0.666666667 0.333333333 0.250000000 2500 End final coordinates 2501 2502 2503 2504 A final scf calculation at the relaxed structure. 2505 2506 The G-vectors are recalculated. 2507 2508 Stick Mesh 2509 ---------- 2510 nst = 2795, nstw = 313, nsts = 1135 2511 n.st n.stw n.sts n.g n.gw n.gs 2512 min 2795 313 1135 152759 6087 38757 2513 max 2795 313 1135 152759 6087 38757 2514 2795 313 1135 152759 6087 38757 2515 2516 2517 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2518 from sym_rho_init_shell : error # 3 2519 SAHOO B RESERCH SCHOLAR MUMBAI -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120125/5a4eec29/attachment-0001.htm
