[Pw_forum] Can not restart EXX-PBE0 Relaxation calculation.

[snd2mra at yahoo.com]

Dear All,

I am not able to restart the EXX-PBE0 relaxation calculation (pwscf Ver 4.1.1 compiled in IBM Power5 - MPI version). Setting "max_seconds = 223200.0D0" made the job to terminate in a clean manner, saving the required results to restart the job. However, on restarting the job, it read atomic positions and unit cell parameters as well as the initial density from the previous run. However, on checking "dexx", i found that the job is just redoing the calculation all from beginning.

The job was restarted five times and I am giving the result of "dexx" in each case. As one can see, they all look almost the same:

Run1
----
     dexx                      =       0.00132657 Ry
     dexx                      =       0.00070419 Ry
     dexx                      =       0.00047010 Ry
     dexx                      =       0.00022185 Ry
     dexx                      =       0.00010279 Ry
     dexx                      =       0.00006006 Ry
     dexx                      =       0.00004655 Ry

Run2
----
     dexx                      =       0.00132658 Ry
     dexx                      =       0.00070419 Ry
     dexx                      =       0.00047008 Ry
     dexx                      =       0.00022184 Ry
     dexx                      =       0.00010279 Ry
     dexx                      =       0.00006006 Ry
     dexx                      =       0.00004655 Ry
     dexx                      =       0.00004333 Ry
     dexx                      =       0.00004407 Ry
     dexx                      =       0.00004622 Ry

Run3
----
     dexx                      =       0.00132657 Ry
     dexx                      =       0.00070413 Ry
     dexx                      =       0.00047011 Ry
     dexx                      =       0.00022185 Ry
     dexx                      =       0.00010279 Ry

Run4
----
     dexx                      =       0.00132657 Ry
     dexx                      =       0.00070412 Ry
     dexx                      =       0.00047012 Ry
     dexx                      =       0.00022186 Ry
     dexx                      =       0.00010279 Ry
     dexx                      =       0.00006005 Ry
     dexx                      =       0.00004654 Ry
     dexx                      =       0.00004332 Ry
     dexx                      =       0.00004405 Ry
     dexx                      =       0.00004620 Ry
     dexx                      =       0.00004763 Ry
     dexx                      =       0.00004607 Ry

Run5
----

     dexx                      =       0.00132660 Ry
     dexx                      =       0.00070419 Ry
     dexx                      =       0.00047007 Ry
     dexx                      =       0.00022183 Ry
     dexx                      =       0.00010278 Ry
     dexx                      =       0.00006006 Ry
     dexx                      =       0.00004655 Ry
     dexx                      =       0.00004334 Ry
     dexx                      =       0.00004407 Ry
     dexx                      =       0.00004622 Ry
     dexx                      =       0.00004764 Ry
     dexx                      =       0.00004607 Ry

------ In put file ----

 &CONTROL
    calculation='relax'
    restart_mode='restart',
    prefix='ACManEXX',
    pseudo_dir = '/home/phd/04/mit/cnode/pwscfjobs/EXX/psps_NC',
    outdir='/home/hpcscratch/mit/cnodepwout/EXX'
    wfcdir='/home/hpcscratch/mit/cnodepwout/EXX/temp'
    etot_conv_thr = 1.0000D-7,
    forc_conv_thr = 1.0000D-5,
    wf_collect = .true. ,
    tprnfor = .true. ,
    nstep = 500,
    max_seconds = 223200.0D0,
/
 &SYSTEM
                       ibrav = 0,
                         nat = 6,
                        ntyp = 2,
                     ecutwfc = 66.148D0 ,
                     ecutrho = 264.595D0,
                  tot_charge = 0.000000,
                 occupations = 'fixed' ,
                       nspin = 1 ,
                        nbnd = 26,
                   input_dft = 'pbe0',
 /
 &ELECTRONS
            electron_maxstep = 180 ,
                 mixing_mode = 'local-TF',
                 mixing_beta = 0.2D0,
                    conv_thr = 1.0000D-9 ,
 /
 &IONS
                ion_dynamics = 'bfgs',
                   bfgs_ndim = 4,
                     upscale = 10.D0,
 /

CELL_PARAMETERS
22.676713595 0.0 0.0
0.0 22.676713595 0.0
0.0 0.0 4.91234355

ATOMIC_SPECIES
    C    12.0107  c_pbe.upf
    H    1.00800  h_pbe.upf

ATOMIC_POSITIONS angstrom
 X   5.93894434    4.62657861    1.87816198
 X   5.86347344    5.24631253    0.60776799
 X   5.99291940    6.69889806    0.53341804
 X   6.18414736    7.42038361    1.69948775
 X   5.84262660    3.54534419    1.93381763
 X   6.28046619    8.50161892    1.64383194

K_POINTS automatic
  1 1 51   0 0 0

--------- end ----

Could comeone please help to make restart work properly ?

Thank you

- Madan

                         ----------------------------------------
                         Madan Mithra . L. M,
                         Senior Research Fellow
                         Dept.of Physics
                         Indian Institute of Science
                         Bangalore - 560 012
                         INDIA
                         .........................................
                         Phone  : 91-80-22932313    (Lab)
                         FAX    : (080) 360 2602
                         -----------------------------------------