[Pw_forum] Fwd: error in relaxation

[bhabya sahoo]

---------- Forwarded message ----------
From: bhabya sahoo <bdslipun at gmail.com>
Date: Wed, Jan 25, 2012 at 10:26 PM
Subject: Fwd: error in relaxation
To: pw_forum-request at pwscf.org




---------- Forwarded message ----------
From: bhabya sahoo <bdslipun at gmail.com>
Date: Wed, Jan 25, 2012 at 6:14 PM
Subject: error in relaxation
To: PWSCF Forum <pw_forum at pwscf.org>


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://lists.quantum-espresso.org/pipermail/users/attachments/20120126/310b420a/attachment.html>