[Pw_forum] WARNING :: NEGATIVE RHO UP DOWN

[mayank gupta]

Thanks Dr. Gabriele Sclauzero for your interest.

yes this warning has started from the beginning till end of the
calculation. there are 320 electrons in the system. Here I have post
my input file.


&control
   calculation='scf'
   restart_mode='from_scratch',
   tstress = .true.
   tprnfor = .true.
   prefix='yo',
   pseudo_dir = '/home/usr1305/rmittal/pseudo/',
   outdir='/scratch/rmittal/'
 /
 &system
ibrav=    3 , celldm(1)=20.05   , nat=    40 ,
ntyp=3,
ecutwfc=     45.00000000
ecutrho=    450.00000000
/
 &electrons
 /
ATOMIC_SPECIES
 Y1   88.905 Y.pbe-nsp-van.UPF
 Y2   88.905 Y.pbe-nsp-van.UPF
 O   15.99  O.pbe-van_ak.UPF
ATOMIC_POSITIONS
Y1       0.250000000   0.250000000   0.250000000    0   0   0
Y1       0.250000000   0.750000000   0.750000000    0   0   0
Y1       0.750000000   0.750000000   0.250000000    0   0   0
Y1       0.750000000   0.250000000   0.750000000    0   0   0
Y2       0.967120139   0.000000000   0.250000000    1   0   0
Y2       0.532879861   0.000000000   0.750000000    1   0   0
Y2       0.250000000   0.967119689   0.000000000    0   1   0
Y2       0.750000000   0.532880311   0.000000000    0   1   0
Y2       0.000000000   0.250000000   0.967124172    0   0   1
Y2       0.000000000   0.750000000   0.532877560    0   0   1
Y2       0.032860071   0.000000000   0.750000000    1   0   0
Y2       0.467139929   0.000000000   0.250000000    1   0   0
Y2       0.750000000   0.032860701   0.000000000    0   1   0
Y2       0.250000000   0.467139299   0.000000000    0   1   0
Y2       0.000000000   0.750000000   0.032861271    0   0   1
Y2       0.000000000   0.250000000   0.467115482    0   0   1
O        0.390998425   0.152138160   0.379958450
O        0.109001575   0.847861840   0.879958450
O        0.608997854   0.652141038   0.120029038
O        0.891002146   0.347858962   0.620029038
O        0.379957996   0.390999728   0.152138112
O        0.879956876   0.108999421   0.847864349
O        0.120042004   0.609000272   0.652138112
O        0.620043124   0.891000579   0.347864349
O        0.152142612   0.379962145   0.390987420
O        0.847862406   0.879957655   0.108999866
O        0.652137594   0.120042345   0.608999866
O        0.347857388   0.620037855   0.890987420
O        0.609006964   0.847866491   0.620024431
O        0.890993036   0.152133509   0.120024431
O        0.390991503   0.347868409   0.879975343
O        0.109008497   0.652131591   0.379975343
O        0.620024777   0.609009267   0.847856632
O        0.120025492   0.890990961   0.152132316
O        0.879975223   0.390990733   0.347856632
O        0.379974508   0.109009039   0.652132316
O        0.847868047   0.620023883   0.609007996
O        0.152132724   0.120024779   0.890989530
O        0.347867276   0.879975221   0.390989530
O        0.652131953   0.379976117   0.109007996
K_POINTS automatic
4 4 4  1 1 1
-- 
Mayank

BARC