[Pw_forum] 回复： Re: [Pw_forum] Spin-orbital effects and relativistic US-PPs

[li yan]

     I also want to do some calculations including spin-orbital effects.I used the fully relativistic PPs which are generated by program LD1.But there are something wrong with it.My input and output files are followed:
 -------------------------input file-----------------------------------
  &control
     calculation='scf',
     restart_mode='from_scratch',
     prefix='2H-NbSe2'
     pseudo_dir = '/home/cpmd/yanming/xy/pwscf/pseudo//',
     outdir='/home/cpmd/yanming/xy/pwscf/tmp/tmp_5/'
     tstress=.t.,
     tprnfor=.t.
  /
  &system    
      ibrav = 4, celldm(1) = 6.50066,celldm(3) = 3.62849 nat=  6, ntyp= 2,
      ecutwfc= 60,  occupations='smearing', smearing='mp',     degauss=0.05,
      noncolin=.true.,lspinorb=.true.,starting_magnetization=0.0,
  /
  &electrons
     mixing_beta = 0.7
     conv_thr =  1.0d-8
  /
 ATOMIC_SPECIES
 Nb  92.90638   Nb.UPF
 Se  78.96000   Se.UPF
 ATOMIC_POSITIONS {crystal}
 Nb  0.0000000  0.0000000 0.2500000
 Nb  0.0000000  0.0000000 0.7500000
 Se  0.3333333  0.6666667 0.1163000
 Se  0.6666667  0.3333333 0.6163000
 Se  0.6666667  0.3333333 0.8837000
 Se  0.3333333  0.6666667 0.3837000
 K_POINTS { automatic }
  4 4 1  0 0 0 
 
 -----------------------------output file---------------------------
 Program PWSCF     v.3.0    starts ...
      Today is 26Dec2005 at 14: 2:50 
 
      Ultrasoft (Vanderbilt) Pseudopotentials
 
      Current dimensions of program pwscf are:
 
      ntypx = 10   npk = 40000  lmax =  3
      nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
 
      non-colinear magnetization allowed
 
    Generating pointlists ...
      new r_m :    0.3110708210382721     
 
 
      bravais-lattice index     =            4
      lattice parameter (a_0)   =       6.5007  a.u.
      unit-cell volume          =     863.2348 (a.u.)^3
      number of atoms/cell      =            6
      number of atomic types    =            2
      kinetic-energy cutoff     =      60.0000  Ry
      charge density cutoff     =     240.0000  Ry
      convergence threshold     =      1.0E-08
      beta                      =       0.7000
      number of iterations used =            8  plain     mixing
      Exchange-correlation      =  SLA  PW   NOGX NOGC (1400)
      Noncollinear calculation with spin-orbit
 .
 .
 .
 .
 . the Fermi energy is     7.4586 ev
 
 !    total energy              =   -97.34336003 ryd
      estimated scf accuracy    <        7.4E-09 ryd
 
      band energy sum           =     5.93867982 ryd
      one-electron contribution =    18.12432792 ryd
      hartree contribution      =     8.68735812 ryd
      xc contribution           =   -22.64271643 ryd
      ewald contribution        =  -101.50165600 ryd
      correction for metals     =    -0.01067366 ryd
 
      convergence has been achieved
 
      Forces acting on atoms (Ry/au):
 
      atom   1 type  1   force =     0.00000000    0.00000000    0.00000000
      atom   2 type  1   force =     0.00000000    0.00000000    0.00000000
      atom   3 type  2   force =     0.00000000    0.00000000    0.05065528
      atom   4 type  2   force =     0.00000000    0.00000000    0.05065528
      atom   5 type  2   force =     0.00000000    0.00000000   -0.05065528
      atom   6 type  2   force =     0.00000000    0.00000000   -0.05065528
 
      Total force =     0.101311     Total SCF correction =     0.000124
      from stress : info #        -1
      non-colinear case not implemented
 
      Writing output data file    2H-NbSe2.save
 
      PWSCF        : 13m52.13s CPU time
 
 Best wishes
 
                                                                                  Li yan
 
 
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