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