 &CONTROL    
    prefix='CaF2_Si',    
    pseudo_dir='./pseudos'    
    outdir='./'   
    wfcdir='./wfc',    
    
    calculation='scf',    
    wf_collect=false,    
/    
 &SYSTEM    
    ecutwfc=100,                   !in Ry    
    
    input_dft='PBE0',              
    exx_fraction=0.25,              
    nqx1=4, nqx2=4, nqx3=1,              
    
    occupations='fixed',    
    
    tot_charge=0,                 !default: 0    
    
    ibrav=0,    
    nat=30,    
    ntyp=3,    
    nbnd=103,                       !default: #electrons/2    
/    
 &ELECTRONS    
    conv_thr=1.0D-8,    
    mixing_beta=0.7,    
/    
K_POINTS {automatic}    
   8 8 1 0 0 0    
ATOMIC_SPECIES    
   Si  28.086       Si.upf    
   Ca  40.078       Ca.upf    
   F   18.998       F.upf    
CELL_PARAMETERS {bohr}    
       7.2571   0   0    
       3.6286   6.2848   0    
       0   0   76.562229619    
ATOMIC_POSITIONS {bohr}    
Si	 0.000004054   0.000003463   0.016308497
Si	-0.000001094  -0.000003830   4.489174421
Si	 7.257141480   4.189868637   5.999537065
Si	 7.257133209   4.189863958  10.473286508
Si	 3.628575491   2.094936861  11.973252338
Si	 3.628570256   2.094934803  16.430504186
Si	 0.000010712   0.000006729  18.146793184
Ca	 3.628568494   2.094932787  22.304023020
F        7.257123535   4.189858533  23.825058945
F        3.628568504   2.094932011  26.870830128
Ca       7.257131017   4.189862525  28.409042035
F       -0.000006955  -0.000006464  29.948680154
F        7.257136342   4.189868068  32.957617827
Ca      -0.000001243  -0.000001207  34.497426670
F        3.628561267   2.094929538  36.036841485
F        0.000005157   0.000004038  39.046999363
Ca       3.628567399   2.094935053  40.586466669
F        7.257130012   4.189865570  42.126345261
F        3.628573825   2.094939557  45.135413497
Ca       7.257136349   4.189870078  46.675167885
F       -0.000001530   0.000000986  48.213490692
F        7.257142087   4.189875813  51.259381325
Ca	-0.000002800   0.000001493  52.780496762
Si       3.628555485   2.094927060  56.937848964
Si      -0.000003970  -0.000001095  58.654161942
Si      -0.000008185  -0.000004137  63.111467168
Si       7.257134401   4.189868469  64.611479701
Si	 7.257126496   4.189863455  69.085265118
Si	 3.628568771   2.094936219  70.595651730
Si       3.628561436   2.094931028  75.068530590
