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Dear,<BR>
<BR>
I've done the DOS and PDOS calculations of a semiconductor system.<BR>
<BR>
I find the pdos of some atoms is negative in the some energy range and the corresponding total DOS is Zero or positive.<BR>
<BR>
My system is not spin polarized.<BR>
<BR>
I want to know if this result is reasonable.<BR>
<BR>
If not, which parameter needs to adjust?<BR>
<BR>
Thanks in advance!<BR>
<BR>
regards<BR>
Jianchun Wu<BR>
<BR>
Department of physics<BR>
Soochow University,China<BR>
215006<BR>
<BR>
Below is an example of my input file and output file.<BR>
*****************************************<BR>
for SCF calculation:<BR>
*******************************************<BR>
&CONTROL<BR> title = 'Cd',<BR> calculation = 'scf',<BR> prefix = '1.pw',<BR> outdir = './Cd', ! Need to create this directory<BR> wf_collect = .true., <BR> restart_mode = 'from_scratch', <BR> max_seconds = 259000, <BR> etot_conv_thr = 1.0D-4,<BR> forc_conv_thr = 1.0D-3,<BR> /<BR> &SYSTEM<BR> ibrav=1, !FCC cubic<BR> a=11.83452, <BR> nat = 64,<BR> ntyp = 3,<BR> ecutwfc = 30.0,<BR> ecutrho = 300.0,<BR> occupations = 'smearing' ,<BR> degauss = 0.03,<BR> smearing = 'marzari-vanderbilt',<BR> !Spin Polarization stuff<BR> nspin=1,<BR> !If nspin=2, set ONE of these<BR> !tot_magnetization=1,<BR> !starting_magnetization(1)=1.0,starting_magnetization(2)=1.0,...starting_magnetization(ntype)=1.0,<BR> /<BR> &ELECTRONS<BR> electron_maxstep = 200,<BR> startingpot = 'atomic' ,<BR> startingwfc = 'atomic' ,<BR> conv_thr = 1.D-6,<BR> /<BR> &IONS<BR> ion_dynamics = "bfgs",<BR> pot_extrapolation = "second_order",<BR> wfc_extrapolation = "second_order",<BR> trust_radius_min = 1.D-4, <BR> /<BR>......<BR>
*************************************************<BR>
for NSCF calculation<BR>
*************************************************<BR>
......<BR>
&CONTROL<BR> title = 'Cd',<BR> calculation = 'nscf',<BR> prefix = '1.pw',<BR> outdir = './Cd', ! Need to create this directory<BR> restart_mode = 'from_scratch', <BR> max_seconds = 259000, <BR> /<BR> &SYSTEM<BR> ibrav=1, !FCC cubic<BR> a=11.83452, <BR> nat = 64,<BR> ntyp = 3,<BR> ecutwfc = 30.0,<BR> ecutrho = 300.0,<BR> occupations='tetrahedra',<BR> ! tot_charge = -2,<BR> !Spin Polarization stuff<BR> nspin=1,<BR> /<BR> &electrons<BR> conv_thr = 1.0e-6<BR> mixing_beta = 0.7 <BR> /<BR> ATOMIC_SPECIES<BR>.........<BR>
***********************************<BR>
for dos calculation<BR>
***********************************<BR>
.........<BR>
&inputpp<BR> prefix = '1.pw',<BR> outdir = './Cd', <BR> fildos='Cd.dos',<BR> Emin=1.0, Emax=15.0, DeltaE=0.1<BR> /<BR>
************************<BR>
for PDOS calculation.<BR>
*************************<BR>
&inputpp<BR> prefix = '1.pw',<BR> outdir = './Cd', <BR> Emin=1.0, Emax=15.0, DeltaE=0.1<BR> ngauss=1, degauss=0.03<BR> /<BR>
<BR>
output file:<BR>
***************************<BR>
DOS<BR>
***************************<BR>
4.000 0.6990E+02 0.1565E+03<BR> 4.100 0.6343E+02 0.1628E+03<BR> 4.200 0.8579E+02 0.1714E+03<BR> 4.300 0.5628E+02 0.1770E+03<BR> 4.400 0.4605E+02 0.1816E+03<BR> 4.500 0.3861E+02 0.1855E+03<BR> 4.600 0.3552E+02 0.1890E+03<BR> 4.700 0.1815E+02 0.1909E+03<BR> 4.800 0.2490E+02 0.1933E+03<BR> 4.900 0.0000E+00 0.1933E+03<BR> 5.000 0.0000E+00 0.1933E+03<BR> 5.100 0.0000E+00 0.1933E+03<BR> 5.200 0.0000E+00 0.1933E+03<BR> 5.300 0.0000E+00 0.1933E+03<BR> 5.400 0.0000E+00 0.1933E+03<BR> 5.500 0.0000E+00 0.1933E+03<BR> 5.600 0.0000E+00 0.1933E+03<BR>*************************<BR>
PDOS<BR>
*************************<BR>
4.000 0.181E-01 0.181E-01<BR> 4.100 0.146E-01 0.146E-01<BR> 4.200 0.114E-01 0.114E-01<BR> 4.300 0.867E-02 0.867E-02<BR> 4.400 0.640E-02 0.640E-02<BR> 4.500 0.451E-02 0.451E-02<BR> 4.600 0.292E-02 0.292E-02<BR> 4.700 0.164E-02 0.164E-02<BR> 4.800 0.702E-03 0.702E-03<BR> 4.900 0.118E-03 0.118E-03<BR> 5.000 -0.168E-03 -0.168E-03<BR> 5.100 -0.255E-03 -0.255E-03<BR> 5.200 -0.238E-03 -0.238E-03<BR> 5.300 -0.171E-03 -0.171E-03<BR> 5.400 -0.579E-04 -0.579E-04<BR> 5.500 0.125E-03 0.125E-03<BR> 5.600 0.388E-03 0.388E-03<BR> 5.700 0.698E-03 0.698E-03<BR> 5.800 0.986E-03 0.986E-03<BR> 5.900 0.121E-02 0.121E-02<BR> 6.000 0.140E-02 0.140E-02<BR> 6.100 0.167E-02 0.167E-02<BR> 6.200 0.217E-02 0.217E-02<BR>
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