Reading Image Wavefunctions Restart String Calculation

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woffermans
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Reading Image Wavefunctions Restart String Calculation

Post by woffermans » Tue Jan 29, 2019 12:36 pm

Dear ABINIT friends,

I'm running a String optimisation with 7 images ( 0 5*1 0). The initial and final state were previously optimised.

I had to restart the calculation.
Setting:

restartxf -1

in the input file makes the

pdo_HIST.nc

being read during startup.
The following can be found in the log file:
<snip>
...
Succesfully open pdo_HIST.nc for reading
Extracting information from NetCDF file...
...
</snip>

The wave files of the images are present as well:

$ ll *WFK
-rw-rw-r-- 1 vsc20500 1284717002 Jan 25 17:23 pdo_IMG1_WFK
-rw-rw-r-- 1 vsc20500 1284717002 Jan 26 07:15 pdo_IMG7_WFK
-rw------- 1 vsc20500 1284717002 Jan 28 14:07 pdo_IMG4_WFK
-rw------- 1 vsc20500 1284717002 Jan 28 14:38 pdo_IMG5_WFK
-rw-rw-r-- 1 vsc20500 1284717002 Jan 28 14:53 pdo_IMG2_WFK
-rw------- 1 vsc20500 1284717002 Jan 28 16:00 pdo_IMG6_WFK
-rw-rw-r-- 1 vsc20500 1284717002 Jan 28 16:35 pdo_IMG3_WFK

Specifying

getwfk 1

in the input file might give the idea that the wave functions will be reused.
However, it doesn't seem that these wave files are being used during restart.
Nothing is noted about the wave function files in the output file as well as the log file.

The convergence of the total energy of Image 2 gives an indication that the existing wave function file is neglected:

$ grep ETOT pd.abinit_IMG2_LOG
ETOT 1 -2607.0812124905 -2.607E+03 2.138E-02 2.893E+02 3.288E+01 3.289E+01
ETOT 2 -2610.0170041983 -2.936E+00 9.677E-03 7.019E+02 3.271E+02 3.350E+02
ETOT 3 -2608.3648430605 1.652E+00 4.057E-03 1.347E+02 3.348E+02 2.766E-01
ETOT 4 -2608.0990857976 2.658E-01 8.485E-03 3.678E+01 4.369E-01 3.613E-01
ETOT 5 -2608.3857114367 -2.866E-01 1.227E-02 2.153E+01 2.389E-01 5.827E-01
ETOT 6 -2608.4307010566 -4.499E-02 1.166E-02 1.255E+01 1.984E-01 7.810E-01
ETOT 7 -2608.3821846650 4.852E-02 8.842E-03 1.320E+01 6.776E-02 7.261E-01
ETOT 8 -2608.4084064453 -2.622E-02 2.532E-03 3.578E+00 1.340E-01 6.331E-01
ETOT 9 -2608.4177682712 -9.362E-03 2.514E-03 1.156E+01 2.281E-01 4.051E-01
ETOT 10 -2608.4363169795 -1.855E-02 2.537E-03 3.432E+00 4.741E-02 3.704E-01
ETOT 11 -2608.4183079996 1.801E-02 7.999E-03 4.158E+00 8.483E-02 3.324E-01
ETOT 12 -2608.4483273559 -3.002E-02 1.181E-03 5.025E-01 6.862E-02 2.664E-01
ETOT 13 -2608.4470916664 1.236E-03 5.532E-03 7.264E-01 6.346E-02 2.423E-01
ETOT 14 -2608.4584651961 -1.137E-02 5.302E-04 5.522E-01 6.876E-02 2.283E-01
ETOT 15 -2608.4639894980 -5.524E-03 2.787E-04 1.819E-01 4.426E-02 2.021E-01
ETOT 16 -2608.4668540652 -2.865E-03 1.682E-04 1.426E-01 4.593E-02 1.562E-01
ETOT 17 -2608.4657388309 1.115E-03 1.028E-04 7.148E-02 3.997E-02 1.214E-01
ETOT 18 -2608.4621096229 3.629E-03 7.724E-04 3.625E-01 6.774E-02 6.600E-02
ETOT 19 -2608.4642251143 -2.115E-03 1.537E-04 7.515E-02 1.835E-02 6.683E-02
ETOT 20 -2608.4663354760 -2.110E-03 3.231E-05 9.608E-02 1.582E-02 5.112E-02
ETOT 21 -2608.4641384969 2.197E-03 2.025E-04 6.147E-02 2.685E-02 4.297E-02
ETOT 22 -2608.4661251665 -1.987E-03 2.574E-04 5.597E-02 3.709E-03 4.345E-02
ETOT 23 -2608.4657484880 3.767E-04 1.733E-04 4.538E-02 3.216E-03 4.250E-02
ETOT 24 -2608.4674140183 -1.666E-03 7.009E-06 1.429E-02 9.795E-03 4.252E-02
ETOT 25 -2608.4666120467 8.020E-04 1.930E-04 1.802E-02 1.172E-02 3.845E-02
ETOT 26 -2608.4670205062 -4.085E-04 2.286E-05 6.900E-03 1.179E-02 3.526E-02
ETOT 27 -2608.4669675893 5.292E-05 1.009E-04 2.301E-02 5.313E-03 3.738E-02

Should

irdwfk 1

being set and the wave function files accordingly being renamed?

What is the normal procedure?

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