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

[Madan Mithra. L. M]

 From: snd2mra at yahoo.com <snd2mra at yahoo.com>
 Subject: Can not restart EXX-PBE0 Relaxation calculation.
 To: pw_forum at pwscf.org
 Date: Saturday, November 7, 2009, 11:57 PM
 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
>                
>      
>    -----------------------------------------
> 
> 
> 
>       
>