#Various tests for the band fft parallelization in PAW

 ngfft 18 18 18 
 ngfftdg 36 36 36 
 ndtset  9 jdtset  1 2 3 4 5 6 7 8 9

 occopt1 0
 nkpt1 1 toldfe1 1.0d-10 

 occopt2 7 tsmear2 0.001
 nkpt2 1 toldfe2 1.0d-10

 occopt3 0
 kptopt3 1 kptrlatt3 4 0 0 0 4 0 0 0 4 istwfk3 30*1
 nshiftk3 4 shiftk3 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
 toldfe3 1.0d-10 

 occopt4 7 tsmear4 0.001
 kptopt4 1 kptrlatt4 4 0 0 0 4 0 0 0 4 istwfk4 30*1
 nshiftk4 4 shiftk4 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
 toldfe4 1.0d-10
 iscf4 17

 occopt5 0
 nkpt5 1 istwfk5 1
 ionmov5 2 ntime5 2 toldff5 1.0d-6 tolmxf5 1.0d-5
 iscf5 7  # Mixing on the potential

 occopt6 7 tsmear6 0.001
 nkpt6 1 istwfk6 1
 ionmov6 2 ntime6 2 toldff6 1.0d-6 tolmxf6 1.0d-5

 occopt7 0
 kptopt7 1 kptrlatt7 4 0 0 0 4 0 0 0 4 istwfk7 30*1
 nshiftk7 4 shiftk7 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
 ionmov7 2 ntime7 2 toldff7 1.d-6 tolmxf7 1.0d-5 optcell7 1
 ecutsm7 0.5 dilatmx7 1.1

 occopt8 7 tsmear8 0.001
 kptopt8 1 kptrlatt8 4 0 0 0 4 0 0 0 4 istwfk8 30*1
 nshiftk8 4 shiftk8 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
 ionmov8 2 ntime8 2 toldff8 1.d-5 tolmxf8 1.0d-5
 optcell8 1 ecutsm8 0.5 dilatmx8 1.1
 
 occopt9 1 
 nkpt9 1 istwfk9 1 toldfe9 1.0d-10 nsppol9 2 ixc9 1


 nstep 20
 ecut 16. pawecutdg 50. diemac 12.0d0  enunit 2
 ixc 2
 acell 3*7.0
 rprim 0.0 0.5 0.5
       0.5 0.0 0.5
       0.5 0.5 0.0
 xred 0.0  0.0  0.0
      0.22 0.22 0.22
 znucl 6
 kptopt 0
 nband 12 occ 4*2 8*0
 ntypat 1 typat 1 1  natom 2
 timopt 0
 npkpt 1
 npband 2
 npfft 2
 paral_kgb 1
#-----------To test iprcel in  //.
#iprcel4 45
#diemix4 1
#diecut4 4.0
 iprcel2 45
 diemix2 1
 diecut2 4.0
 iprcel1 45
 diemix1 1
 diecut1 4.0
 iprcel7 45
 diemix7 1
 diecut7 4.0

# add to conserve old <6.10.x behaviour for the evaluation of susceptibilty matrix
# (do not use)
 pawsushat 1

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% psp_files = 6c_lda.paw
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test = t23_MPI4.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0, fld_options = -easy
#%% [extra_info]
#%% keywords = PAW
#%% authors = Unknown
#%% description = 
#%%   This is to test MPI and paral_kgb, only with 4 procs in parallel, paw case
#%%   C-diamond, Bulk, 2 atoms , paral_kgb, with PAW.
#%%   Test of ground state with different occs(7 and 0),
#%%   and also ionmov 2. Only with 0 and 4 procs.
#%%   Similar to test R, except istwfk.
#%% topics = parallelism, MolecularDynamics
#%%<END TEST_INFO>
