[Pw_forum] cell optimization

[hania djani-ait aissa]

Dear Nicola,
I have tried startingwfc='random' and it gave me the same energies values as for startingwfc='atomic' with still the same problem of drop and rise of total energy. I also increase Ecutoff to 40Ry, the energies values are actually more accurate but the problem persist.
 
Hania
 
 
 &control    calculation  = 'scf'    restart_mode = 'from_scratch'    pseudo_dir   = '/root/pwscf/pseudo/'    outdir       = '/root/tmp/' / &system    ibrav=7    celldm(1)=7.33, celldm(3)=8.54    nat=19    ntyp=3    ecutwfc=25.0    ecutrho=100.0 / &electrons    conv_thr = 1e-6,    mixing_beta=0.2,
    startingwfc=’random’ /ATOMIC_SPECIES  Bi    208.98    Bi.pbe-d-mt.UPF  Ti    47.867    Ti.pbe-sp-van_ak.UPF  O     15.9994   O.pbe-van_ak.UPFATOMIC_POSITIONS  Bi 0.00000000 0.00000000 0.5713404 Bi 0.00000000 0.00000000 7.9816596 Bi 0.00000000 0.00000000 1.8072489 Bi 0.00000000 0.00000000 6.7457511 Ti 0.00000000 0.00000000 3.1757289 Ti 0.00000000 0.00000000 5.3772711 Ti 0.00000000 0.00000000 4.2765000 O  0.50000000 0.00000000 0.0000 O  0.00000000 0.50000000 0.0000 O  0.50000000 0.00000000 2.13825 O  0.50000000 0.00000000 6.41475 O  0.00000000 0.00000000 3.771873 O  0.00000000 0.00000000 4.781127 O  0.00000000 0.00000000 2.7241305 O  0.00000000 0.00000000 5.8288695 O  0.50000000 0.00000000 1.0049775 O  0.50000000 0.00000000 7.5480225 O  0.00000000 0.50000000 1.0049775 O  0.00000000 0.50000000 7.5480225K_POINTS {automatic}  4 4 4 1 1 1 
 
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