[Pw_forum] negative PDOS is reasonable?

[wujianchun]

Dear,

 

I've done the DOS and PDOS calculations of a semiconductor system.

 

I find the pdos of some atoms is negative in the some energy range and the corresponding total DOS is Zero or positive.

 

My system is not spin polarized.

 

I want to know if this result is reasonable.

 

If not, which parameter needs to adjust?

 

Thanks in advance!

 

regards

Jianchun Wu

 

Department of physics

Soochow University,China

215006

 

Below is an example of my input file and output file.

*****************************************

for SCF calculation:

*******************************************

&CONTROL
             title = 'Cd',
       calculation = 'scf',
            prefix = '1.pw',
            outdir = './Cd',           ! Need to create this directory
        wf_collect = .true.,                          
      restart_mode = 'from_scratch',                 
       max_seconds = 259000,                           
    etot_conv_thr = 1.0D-4,
    forc_conv_thr = 1.0D-3,
  /
  &SYSTEM
              ibrav=1,                                 !FCC cubic
                  a=11.83452,                          
               nat = 64,
              ntyp = 3,
           ecutwfc = 30.0,
           ecutrho = 300.0,
      occupations  = 'smearing' ,
           degauss = 0.03,
          smearing = 'marzari-vanderbilt',
  !Spin Polarization stuff
              nspin=1,
  !If nspin=2, set ONE of these
  !tot_magnetization=1,
  !starting_magnetization(1)=1.0,starting_magnetization(2)=1.0,...starting_magnetization(ntype)=1.0,
  /
  &ELECTRONS
   electron_maxstep = 200,
       startingpot = 'atomic' ,
       startingwfc = 'atomic' ,
       conv_thr    = 1.D-6,
  /
  &IONS
      ion_dynamics = "bfgs",
      pot_extrapolation = "second_order",
      wfc_extrapolation = "second_order",
      trust_radius_min = 1.D-4, 
  /
......

*************************************************

for NSCF calculation

*************************************************

......

  &CONTROL
             title = 'Cd',
       calculation = 'nscf',
            prefix = '1.pw',
            outdir = './Cd',            ! Need to create this directory
          restart_mode = 'from_scratch',               
       max_seconds = 259000,                           
 /
 &SYSTEM
              ibrav=1,                                 !FCC cubic
                  a=11.83452,                          
               nat = 64,
              ntyp = 3,
           ecutwfc = 30.0,
           ecutrho = 300.0,
      occupations='tetrahedra',
      !   tot_charge = -2,
  !Spin Polarization stuff
              nspin=1,
 /
 &electrons
    conv_thr = 1.0e-6
    mixing_beta = 0.7 
 /
  ATOMIC_SPECIES
.........

***********************************

for dos calculation

***********************************

.........

 &inputpp
            prefix = '1.pw',
            outdir = './Cd',  
    fildos='Cd.dos',
    Emin=1.0, Emax=15.0, DeltaE=0.1
 /

************************

for PDOS calculation.

*************************

 &inputpp
            prefix = '1.pw',
            outdir = './Cd', 
    Emin=1.0, Emax=15.0, DeltaE=0.1
    ngauss=1, degauss=0.03
 /

 

output file:

***************************

DOS

***************************

 4.000  0.6990E+02  0.1565E+03
  4.100  0.6343E+02  0.1628E+03
  4.200  0.8579E+02  0.1714E+03
  4.300  0.5628E+02  0.1770E+03
  4.400  0.4605E+02  0.1816E+03
  4.500  0.3861E+02  0.1855E+03
  4.600  0.3552E+02  0.1890E+03
  4.700  0.1815E+02  0.1909E+03
  4.800  0.2490E+02  0.1933E+03
  4.900  0.0000E+00  0.1933E+03
  5.000  0.0000E+00  0.1933E+03
  5.100  0.0000E+00  0.1933E+03
  5.200  0.0000E+00  0.1933E+03
  5.300  0.0000E+00  0.1933E+03
  5.400  0.0000E+00  0.1933E+03
  5.500  0.0000E+00  0.1933E+03
  5.600  0.0000E+00  0.1933E+03
*************************

PDOS

*************************

  4.000  0.181E-01  0.181E-01
  4.100  0.146E-01  0.146E-01
  4.200  0.114E-01  0.114E-01
  4.300  0.867E-02  0.867E-02
  4.400  0.640E-02  0.640E-02
  4.500  0.451E-02  0.451E-02
  4.600  0.292E-02  0.292E-02
  4.700  0.164E-02  0.164E-02
  4.800  0.702E-03  0.702E-03
  4.900  0.118E-03  0.118E-03
  5.000 -0.168E-03 -0.168E-03
  5.100 -0.255E-03 -0.255E-03
  5.200 -0.238E-03 -0.238E-03
  5.300 -0.171E-03 -0.171E-03
  5.400 -0.579E-04 -0.579E-04
  5.500  0.125E-03  0.125E-03
  5.600  0.388E-03  0.388E-03
  5.700  0.698E-03  0.698E-03
  5.800  0.986E-03  0.986E-03
  5.900  0.121E-02  0.121E-02
  6.000  0.140E-02  0.140E-02
  6.100  0.167E-02  0.167E-02
  6.200  0.217E-02  0.217E-02

 
 		 	   		  
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