[Pw_forum] Tetrahedra method

[Arles V. Gil Rebaza]

Hi, QE user,

I would like obtain the magnetic properties of gamma-Fe4N , using Tetrahedra
method ( occupations='tetrahedra') and non-colineal magnetism. So, after the
first scf the program report this error...!!


     WARNING: integrated charge=    66.17220285, expected=    69.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


----------------------------------------------------------------------------------------------
And there is my input..!!


&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = './',
    outdir='./',
    prefix='fe4n'

 /
 &system
    ibrav=  1,  celldm(1) =7.46,  nat=  5, ntyp= 2,
    ecutwfc = 45, ecutrho = 400.0,
    report=1,
    occupations='tetrahedra',
#smearing='fd', degauss=0.001
    starting_magnetization(1)=0.1,
    starting_magnetization(2)=0.1,
    starting_magnetization(3)=0.1,
    starting_magnetization(4)=0.1,
    starting_magnetization(5)=0.1,
    noncolin = .true.
    angle1(1) = 90.0
    angle2(1) =  0.0
    angle1(2) = 90.0
    angle2(2) =  0.0
    angle1(3) = 90.0
    angle2(3) =  0.0
    angle1(4) = 90.0
    angle2(4) =  0.0
    angle1(5) = 90.0
    angle2(5) =  0.0
 /
 &electrons
    diagonalization='david'
    conv_thr = 1.0e-6
    mixing_beta = 0.1
 /
ATOMIC_SPECIES
 Fe 55.847 Fe.pbe-sp-van.UPF
 N  14.000 N.pbe-rrkjus.UPF
ATOMIC_POSITIONS
 Fe 0.0 0.0 0.0
 Fe 0.5 0.5 0.0
 Fe 0.5 0.0 0.5
 Fe 0.0 0.5 0.5
 N  0.5 0.5 0.5
K_POINTS automatic
20 20 20 0 0 0

When i use  occupations=smearing  and smearing=fd,mp, etc..  this error not
appears.

Somebody can help me please....  what's is my mistake...!!???

Best..!!


-----------------------------------------------------------------
Arles V. Gil Rebaza
Instituto de Física de La Plata
La Plata - Argentina.
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