Dear All QE users
I am doing caclulation for ZrO2 monoclinic phase. In scf calculation I
took ecutwfc=75 Ry and ecut_rho=750. I am getting message negative
rho up down 0.261e0.00 0.00 in output. i have used ultrasoft pseudo
potential. how to improve my result.
Here I paste my input scf file.
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='zro',
pseudo_dir = '/home/mayank/pseudo/',
outdir='/home/mayank/tmp2/'
/
&system
ibrav= 12 ,celldm(1)=10.0928877,celldm(2)=0.967796293,celldm(3)=0.979591837,
celldm(4)=-0.16074,celldm(5)=0.0,celldm(6)=0.0, nat= 12 ,
ntyp=2,
ecutwfc= 75.00000000
ecutrho=750
/
&electrons
conv_thr=1.0D-8
mixing_beta=0.3
diagonalization='david'
/
&ions
/
ATOMIC_SPECIES
Zr 91.22 Zr.pw91-nsp-van.UPF
O 15.99 O.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Zr 0.209735100 0.276043346 0.042234007
Zr 0.290264900 0.723956654 0.542234007
Zr 0.790264900 0.723956654 0.957765993
Zr 0.709735100 0.276043346 0.457765993
O 0.344714661 0.068493659 0.332481802
O 0.155285339 0.931506341 0.832481802
O 0.655285339 0.931506341 0.667518198
O 0.844714661 0.068493659 0.167518198
O 0.478408144 0.449572291 0.757453977
O 0.021591856 0.550427709 0.257453977
O 0.521591856 0.550427709 0.242546023
O 0.978408144 0.449572291 0.742546023
K_POINTS automatic
4 4 4 1 1 1
Thanks
--
Mayank kumar gupta
Contact No- 9869834437
? ? ? ? ? ? ? ? ? 8097400037
? ? ? ? ? ? ? ? ?8080458227
