[Pw_forum] DFT+U+SOC

FARAH MARSUSI marsusi at aut.ac.ir
Tue Mar 7 09:03:43 CET 2017


Dear Users,
 It seems the band structure calculation for DFT+U+SOC is not implemented yet in QE. So, I have done two separate scf runs both with DFT+SOC:  first with automatic generation of k-points, second with the manually giving interested points for plotting band structure. All other variables are the same and put lda_plus_u_kind=1.





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However, the final results are totally different (magnetization, band gap). The one with automatic generation of k-points gives the expected results. The second scf file is as below:





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 &CONTROL

                 calculation = 'scf' ,

                restart_mode = 'from_scratch' ,

                      outdir = '.' ,

                  pseudo_dir = '..' ,

                      prefix = 'soc' ,

                   verbosity = 'high' ,

 /

 &SYSTEM

                       ibrav = 4,

                   celldm(1) = 13.9377,

                   celldm(3) = 2.152435481,

                         nat = 19,

                        ntyp = 2,

                     ecutwfc = 56 ,

                     ecutrho = 420 ,

                        nbnd = 88,

                   input_dft = 'PBE' ,

                 occupations = 'smearing' ,

                     degauss = 0.01 ,

                    smearing = 'gaussian' ,

   starting_magnetization(1) = 0;,

   starting_magnetization(2) = 1;,

                    noncolin = .true. ,

                    lspinorb = .true. ,

                  lda_plus_u = .true. ,

             lda_plus_u_kind = 1 ,

                Hubbard_U(1) = 3.5,

                Hubbard_U(2) = 3.5,

 /

 &ELECTRONS

            electron_maxstep = 200,

                    conv_thr = 1.0d-7 ,

                 mixing_mode = 'plain' ,

                 mixing_beta = 0.7 ,

 /

ATOMIC_SPECIES

    C   12.00000  C.rel-pbe-n-kjpaw_psl.0.1.UPF 

    F   18.99840  F.rel-pbe-n-kjpaw_psl.0.1.UPF 

ATOMIC_POSITIONS crystal 

    C     -0.001030342   -0.001448201   -0.005471594    

    C      0.331927623   -0.001452275   -0.005467207    

    C      0.665501415   -0.001335198   -0.001997448    

    C      0.110621704    0.220830486   -0.002884856    

    C      0.442544844    0.220825727   -0.002888488    

    C      0.776605634    0.220874547   -0.002370626    

    C     -0.001187682    0.331982622   -0.001982121    

    C      0.330454625    0.328565170    0.001033596    

    C      0.665505872    0.331983251   -0.001987257    

    C      0.110611656    0.554946871   -0.002902297    

    C      0.443313622    0.554255856    0.021069846    

    C      0.776684044    0.554950124   -0.002920958    

    C     -0.001032868    0.665583408   -0.005479001    

    C      0.330442215    0.667054356    0.000999389    

    C      0.668965067    0.667059826    0.000970843    

    C      0.109954913    0.887562393   -0.005787304    

    C      0.442538177    0.886879684   -0.002912470    

    C      0.776686694    0.886885971   -0.002926438    

    F      0.443545019    0.554506156    0.118390699    

K_POINTS crystal 

17 

   0.500000000    0.000000000    0.000000000      0.012345700 

   0.450000000    0.000000000    0.000000000      0.012345700 

   0.400000000    0.000000000    0.000000000      0.012345700 

   0.350000000    0.000000000    0.000000000      0.012345700 

   0.300000000    0.000000000    0.000000000      0.012345700 

   0.250000000    0.000000000    0.000000000      0.012345700 

   0.200000000    0.000000000    0.000000000      0.012345700 

   0.150000000    0.000000000    0.000000000      0.012345700 

   0.100000000    0.000000000    0.000000000      0.012345700 

   0.050000000    0.000000000    0.000000000      0.012345700 

   0.000000000    0.000000000    0.000000000      0.012345700 

   0.058334500    0.058334500    0.000000000      0.012345700 

   0.108335500    0.108335500    0.000000000      0.012345700 

   0.158336500    0.158336500    0.000000000      0.012345700 

   0.208337500    0.208337500    0.000000000      0.012345700 

   0.258338500    0.258338500    0.000000000      0.012345700 

   0.333340000    0.333340000    0.000000000      0.012345700 




The generated k-point by QE from these k-points shown in out file are as follow:


 number of k points=    94  gaussian smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.5000000   0.2886751   0.0000000), wk =   0.0196078
        k(    2) = (   0.4500000   0.2598076   0.0000000), wk =   0.0098039
        k(    3) = (   0.4000000   0.2309401   0.0000000), wk =   0.0098039
        k(    4) = (   0.3500000   0.2020726   0.0000000), wk =   0.0098039
        k(    5) = (   0.3000000   0.1732051   0.0000000), wk =   0.0098039
        k(    6) = (   0.2500000   0.1443376   0.0000000), wk =   0.0098039
        k(    7) = (   0.2000000   0.1154701   0.0000000), wk =   0.0098039
        k(    8) = (   0.1500000   0.0866025   0.0000000), wk =   0.0098039
        k(    9) = (   0.1000000   0.0577350   0.0000000), wk =   0.0098039
        k(   10) = (   0.0500000   0.0288675   0.0000000), wk =   0.0098039
        k(   11) = (   0.0000000   0.0000000   0.0000000), wk =   0.0588235
        k(   12) = (   0.0583345   0.1010383   0.0000000), wk =   0.0098039
        k(   13) = (   0.1083355   0.1876426   0.0000000), wk =   0.0098039
        k(   14) = (   0.1583365   0.2742469   0.0000000), wk =   0.0098039
        k(   15) = (   0.2083375   0.3608511   0.0000000), wk =   0.0098039
        k(   16) = (   0.2583385   0.4474554   0.0000000), wk =   0.0098039
        k(   17) = (   0.3333400   0.5773618   0.0000000), wk =   0.0098039
        k(   18) = (  -0.5000000   0.2886751   0.0000000), wk =   0.0196078
        k(   19) = (   0.0000000   0.5773503   0.0000000), wk =   0.0196078
        k(   20) = (  -0.4500000  -0.2598076   0.0000000), wk =   0.0098039
        k(   21) = (  -0.4500000   0.2598076   0.0000000), wk =   0.0098039
        k(   22) = (   0.4500000  -0.2598076   0.0000000), wk =   0.0098039
        k(   23) = (   0.0000000   0.5196152   0.0000000), wk =   0.0098039
        k(   24) = (   0.0000000  -0.5196152   0.0000000), wk =   0.0098039
        k(   25) = (  -0.4000000  -0.2309401   0.0000000), wk =   0.0098039
        k(   26) = (  -0.4000000   0.2309401   0.0000000), wk =   0.0098039
        k(   27) = (   0.4000000  -0.2309401   0.0000000), wk =   0.0098039
        k(   28) = (   0.0000000   0.4618802   0.0000000), wk =   0.0098039
        k(   29) = (   0.0000000  -0.4618802   0.0000000), wk =   0.0098039
        k(   30) = (  -0.3500000  -0.2020726   0.0000000), wk =   0.0098039
        k(   31) = (  -0.3500000   0.2020726   0.0000000), wk =   0.0098039
        k(   32) = (   0.3500000  -0.2020726   0.0000000), wk =   0.0098039
        k(   33) = (   0.0000000   0.4041452   0.0000000), wk =   0.0098039
        k(   34) = (   0.0000000  -0.4041452   0.0000000), wk =   0.0098039
        k(   35) = (  -0.3000000  -0.1732051   0.0000000), wk =   0.0098039
        k(   36) = (  -0.3000000   0.1732051   0.0000000), wk =   0.0098039
        k(   37) = (   0.3000000  -0.1732051   0.0000000), wk =   0.0098039
        k(   38) = (   0.0000000   0.3464102   0.0000000), wk =   0.0098039
        k(   39) = (   0.0000000  -0.3464102   0.0000000), wk =   0.0098039
        k(   40) = (  -0.2500000  -0.1443376   0.0000000), wk =   0.0098039
        k(   41) = (  -0.2500000   0.1443376   0.0000000), wk =   0.0098039
        k(   42) = (   0.2500000  -0.1443376   0.0000000), wk =   0.0098039
        k(   43) = (   0.0000000   0.2886751   0.0000000), wk =   0.0098039
        k(   44) = (   0.0000000  -0.2886751   0.0000000), wk =   0.0098039
        k(   45) = (  -0.2000000  -0.1154701   0.0000000), wk =   0.0098039
        k(   46) = (  -0.2000000   0.1154701   0.0000000), wk =   0.0098039
        k(   47) = (   0.2000000  -0.1154701   0.0000000), wk =   0.0098039
        k(   48) = (   0.0000000   0.2309401   0.0000000), wk =   0.0098039
        k(   49) = (   0.0000000  -0.2309401   0.0000000), wk =   0.0098039
        k(   50) = (  -0.1500000  -0.0866025   0.0000000), wk =   0.0098039
        k(   51) = (  -0.1500000   0.0866025   0.0000000), wk =   0.0098039
        k(   52) = (   0.1500000  -0.0866025   0.0000000), wk =   0.0098039
        k(   53) = (   0.0000000   0.1732051   0.0000000), wk =   0.0098039
        k(   54) = (   0.0000000  -0.1732051   0.0000000), wk =   0.0098039
        k(   55) = (  -0.1000000  -0.0577350   0.0000000), wk =   0.0098039
        k(   56) = (  -0.1000000   0.0577350   0.0000000), wk =   0.0098039
        k(   57) = (   0.1000000  -0.0577350   0.0000000), wk =   0.0098039
        k(   58) = (   0.0000000   0.1154701   0.0000000), wk =   0.0098039
        k(   59) = (   0.0000000  -0.1154701   0.0000000), wk =   0.0098039
        k(   60) = (  -0.0500000  -0.0288675   0.0000000), wk =   0.0098039
        k(   61) = (  -0.0500000   0.0288675   0.0000000), wk =   0.0098039
        k(   62) = (   0.0500000  -0.0288675   0.0000000), wk =   0.0098039
        k(   63) = (   0.0000000   0.0577350   0.0000000), wk =   0.0098039
        k(   64) = (   0.0000000  -0.0577350   0.0000000), wk =   0.0098039
        k(   65) = (  -0.0583345  -0.1010383   0.0000000), wk =   0.0098039
        k(   66) = (  -0.0583345   0.1010383   0.0000000), wk =   0.0098039
        k(   67) = (   0.0583345  -0.1010383   0.0000000), wk =   0.0098039
        k(   68) = (   0.1166690   0.0000000   0.0000000), wk =   0.0098039
        k(   69) = (  -0.1166690   0.0000000   0.0000000), wk =   0.0098039
        k(   70) = (  -0.1083355  -0.1876426   0.0000000), wk =   0.0098039
        k(   71) = (  -0.1083355   0.1876426   0.0000000), wk =   0.0098039
        k(   72) = (   0.1083355  -0.1876426   0.0000000), wk =   0.0098039
        k(   73) = (   0.2166710   0.0000000   0.0000000), wk =   0.0098039
        k(   74) = (  -0.2166710   0.0000000   0.0000000), wk =   0.0098039
        k(   75) = (  -0.1583365  -0.2742469   0.0000000), wk =   0.0098039
        k(   76) = (  -0.1583365   0.2742469   0.0000000), wk =   0.0098039
        k(   77) = (   0.1583365  -0.2742469   0.0000000), wk =   0.0098039
        k(   78) = (   0.3166730   0.0000000   0.0000000), wk =   0.0098039
        k(   79) = (  -0.3166730   0.0000000   0.0000000), wk =   0.0098039
        k(   80) = (  -0.2083375  -0.3608511   0.0000000), wk =   0.0098039
        k(   81) = (  -0.2083375   0.3608511   0.0000000), wk =   0.0098039
        k(   82) = (   0.2083375  -0.3608511   0.0000000), wk =   0.0098039
        k(   83) = (   0.4166750   0.0000000   0.0000000), wk =   0.0098039
        k(   84) = (  -0.4166750   0.0000000   0.0000000), wk =   0.0098039
        k(   85) = (  -0.2583385  -0.4474554   0.0000000), wk =   0.0098039
        k(   86) = (  -0.2583385   0.4474554   0.0000000), wk =   0.0098039
        k(   87) = (   0.2583385  -0.4474554   0.0000000), wk =   0.0098039
        k(   88) = (   0.5166770   0.0000000   0.0000000), wk =   0.0098039
        k(   89) = (  -0.5166770   0.0000000   0.0000000), wk =   0.0098039
        k(   90) = (  -0.3333400  -0.5773618   0.0000000), wk =   0.0098039
        k(   91) = (  -0.3333400   0.5773618   0.0000000), wk =   0.0098039
        k(   92) = (   0.3333400  -0.5773618   0.0000000), wk =   0.0098039
        k(   93) = (   0.6666800   0.0000000   0.0000000), wk =   0.0098039
        k(   94) = (  -0.6666800  -0.0000000   0.0000000), wk =   0.0098039






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Thanks in advance,
F. Marsusi,


Department of Physics,
Amirkabir University of Technology.​
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