[QE-users] energy due to vacancy

[Pooja Vyas]

Following is my input file. Since ibrav=0, I removed celldm and gave a run,
but I face the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from cdiaghg : error #       618
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Input:
&control
    calculation = 'scf',
    prefix = '9.1334'
    tstress= .true.
    tprnfor= .true.
    outdir = '/home/userpooja/cao.oct/'
    pseudo_dir = '/home/userpooja/cao.oct/pseudo/'
 /
 &system
    ibrav =  0,
    celldm(1)=9.1334,
    nat =  64,
    ntyp = 2,
    ecutwfc = 100,
/
&electrons
    mixing_beta = 0.7

/

ATOMIC_SPECIES

Ca 40.078  Ca.pbe-nsp-van.UPF
O 15.999 O.pbe-van_ak.UPF

ATOMIC_POSITIONS (angstrom)
   Ca    2.4165926060    2.4165926060    0.0000000000
   Ca    0.0000000000    0.0000000000    0.0000000000
   Ca    2.4165926060    0.0000000000    2.4165926060
   Ca    0.0000000000    2.4165926060    2.4165926060
    O    4.8331852120    4.8331852120    2.4165926060
    O    2.4165926060    2.4165926060    2.4165926060
    O    4.8331852120    2.4165926060    4.8331852120
    O    2.4165926060    4.8331852120    4.8331852120
   Ca    2.4165926060    2.4165926060    4.8331852120
   Ca    0.0000000000    0.0000000000    4.8331852120
   Ca    2.4165926060    0.0000000000    7.2497778180
   Ca    0.0000000000    2.4165926060    7.2497778180
    O    4.8331852120    4.8331852120    7.2497778180
    O    2.4165926060    2.4165926060    7.2497778180
    O    4.8331852120    2.4165926060    9.6663704240
    O    2.4165926060    4.8331852120    9.6663704240
   Ca    2.4165926060    7.2497778180    0.0000000000
   Ca    0.0000000000    4.8331852120    0.0000000000
   Ca    2.4165926060    4.8331852120    2.4165926060
   Ca    0.0000000000    7.2497778180    2.4165926060
    O    4.8331852120    9.6663704240    2.4165926060
    O    2.4165926060    7.2497778180    2.4165926060
    O    4.8331852120    7.2497778180    4.8331852120
    O    2.4165926060    9.6663704240    4.8331852120
   Ca    2.4165926060    7.2497778180    4.8331852120
   Ca    0.0000000000    4.8331852120    4.8331852120
   Ca    2.4165926060    4.8331852120    7.2497778180
   Ca    0.0000000000    7.2497778180    7.2497778180
    O    4.8331852120    9.6663704240    7.2497778180
    O    2.4165926060    7.2497778180    7.2497778180
    O    4.8331852120    7.2497778180    9.6663704240
    O    2.4165926060    9.6663704240    9.6663704240
   Ca    7.2497778180    2.4165926060    0.0000000000
   Ca    4.8331852120    0.0000000000    0.0000000000
   Ca    7.2497778180    0.0000000000    2.4165926060
   Ca    4.8331852120    2.4165926060    2.4165926060
    O    9.6663704240    4.8331852120    2.4165926060
    O    7.2497778180    2.4165926060    2.4165926060
    O    9.6663704240    2.4165926060    4.8331852120
    O    7.2497778180    4.8331852120    4.8331852120
   Ca    7.2497778180    2.4165926060    4.8331852120
   Ca    4.8331852120    0.0000000000    4.8331852120
   Ca    7.2497778180    0.0000000000    7.2497778180
   Ca    4.8331852120    2.4165926060    7.2497778180
    O    9.6663704240    4.8331852120    7.2497778180
    O    7.2497778180    2.4165926060    7.2497778180
    O    9.6663704240    2.4165926060    9.6663704240
    O    7.2497778180    4.8331852120    9.6663704240
   Ca    7.2497778180    7.2497778180    0.0000000000
   Ca    4.8331852120    4.8331852120    0.0000000000
   Ca    7.2497778180    4.8331852120    2.4165926060
   Ca    4.8331852120    7.2497778180    2.4165926060
    O    9.6663704240    9.6663704240    2.4165926060
    O    7.2497778180    7.2497778180    2.4165926060
    O    9.6663704240    7.2497778180    4.8331852120
    O    7.2497778180    9.6663704240    4.8331852120
   Ca    7.2497778180    7.2497778180    4.8331852120
   Ca    4.8331852120    4.8331852120    4.8331852120
   Ca    7.2497778180    4.8331852120    7.2497778180
   Ca    4.8331852120    7.2497778180    7.2497778180
    O    9.6663704240    9.6663704240    7.2497778180
    O    7.2497778180    7.2497778180    7.2497778180
    O    9.6663704240    7.2497778180    9.6663704240
    O    7.2497778180    9.6663704240    9.6663704240

CELL_PARAMETERS (angstrom)
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 2.0

K_POINTS (automatic)
  11 11 11 1 1 1
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