[Pw_forum] slow relaxing

[Rudra Banerjee]

i am trying to do this PW calculation(water once again), but as you can
see, the convergence ratio is very slow...is there any way to speed up
the relaxation?

      1  &CONTROL
      2                  calculation = 'relax' ,
      3                 restart_mode = 'restart' ,
      4                       outdir = '.' ,
      5                   pseudo_dir = '/home/Rudra/espresso-3.2.3
/pseudo/' ,
      6                       prefix = 'ring' ,
      7                etot_conv_thr = 1.0d-5 ,
      8                forc_conv_thr = 1.0d-4 ,
      9                        nstep = 100 ,
     10                      tstress = .true. ,
     11                      tprnfor = .true. ,
     12  /
     13  &SYSTEM
     14                        ibrav = 14,
     15                    celldm(1) = 35,
     16                    celldm(2) = 1,
     17                    celldm(3) = 1,
     18                    celldm(4) = 0,
     19                    celldm(5) = 0,
     20                    celldm(6) = 0,
     21                          nat = 18,
     22                         ntyp = 2,
     23                      ecutwfc = 60 ,
     24  /
     25  &ELECTRONS
     26                     conv_thr = 1.0d-10 ,
     27  /
     28  &IONS
     29                 ion_dynamics = 'bfgs' ,
     30                 upscale = 30.D0 ,
     31                 trust_radius_max = 5.0D-1 ,
     32                 trust_radius_min = 1.0D-10,
     33  /
     34 ATOMIC_SPECIES
     35     O   15.99000  O.BLYP.UPF
     36     H    1.00000  H.fpmd.UPF
     37 ATOMIC_POSITIONS bohr
     38 O  0..452598E+01  0.199770E+01 -0.384251E+00
     39 O -0.456645E+00 -0.494031E+01  0.587632E+00
     40 O  0.417483E+01 -0.297334E+01  0.375756E+00
     41 O -0.450000E+01 -0.199189E+01  0.492865E-01
     42 O -0.413521E+01  0.302669E+01 -0.255022E-01
     43 O  0.460540E+00  0.495314E+01 -0.751339E+00
     44 H  0.565520E+01  0.257057E+01  0.950862E+00
     45 H  0.433997E+01  0.115123E+00 -0.108584E+00
     46 H -0.780642E+00 -0.583785E+01  0.216070E+01
     47 H -0.195104E+01 -0.377112E+01  0.361755E+00
     48 H  0.240252E+01 -0.368407E+01  0.466936E+00
     49 H  0.500948E+01 -0.393069E+01 -0.955826E+00
     50 H -0.432075E+01 -0.893828E-01  0.405553E-01
     51 H -0.550895E+01 -0.239361E+01 -0.143549E+01
     52 H -0.477693E+01  0.385892E+01  0.148439E+01
     53 H -0.238065E+01  0.373511E+01 -0.293647E+00
     54 H  0.196062E+01  0.377921E+01 -0.601195E+00
     55 H  0.644296E+00  0.576927E+01 -0.238986E+01
     56 
     57 K_POINTS automatic
     58   3 3 3   1 1 1


ENERGY
-----------

-205.1846032445 Ry
-205.1846032445 Ry
-205.1851434168 Ry
-205..1859610477 Ry
-205.1869410014 Ry
-205.1873885307 Ry
-205.1875891135 Ry
-205.1878601381 Ry
-205.1884629910 Ry
-205.1886928104 Ry
-205.1887148135 Ry
-205.1889751236 Ry
-205.1890151305 Ry
-205.1890589222 Ry
-205.1891438343 Ry
-205.1892290624 Ry
-205.1892951055 Ry
-205.1894417283 Ry
-205.1894831934 Ry
-205.1895085510 Ry
-205.1895218967 Ry
-205.1895516832 Ry
-205.1895640658 Ry
-205.1895716262 Ry
-205.1895746715 Ry
-205.1895786741 Ry
-205.1895832218 Ry
-205.1895880554 Ry
-205.1895927379 Ry
-205.1895971238 Ry
-205.1896015209 Ry
-205.1896056880 Ry
 -- 
Rudra
JRF; SNBNCBS
http://www.bose.res.in/~rudra

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