[Pw_forum] projwfc.x cannot produce the correct Lowdin charges or fail completely

[Li, Run]

Dear all,

I tried to use projwfc.x to produce PDOS and lowdin charges. Two of my systems run into different problems while the others seemed okay. Could you please help me figure out what is going on?


1.       A 73 atom molecule Zn(II) Phthalocyanine tetrasulfonic acid in 3D cell. PBE-D calculation with PAW and USPP potential. SCF in m-p smearing using gamma point. Nscf calculation is in the same parameter (no increase of k point, no tetrahedral occupation). Then projwfc.x output file gives really small numbers for psi^2 (<0.005, mostly 0.000), and Lowdin charge less than 0.005. The corresponding .wfc files can correctly generate charge distribution for pp.x, and Bader analysis gives reasonable charges on the atoms.

2.       The molecule above put on top of a graphene sheet. PBE-D calculation with PAW and USPP potential. SCF in m-p smearing using gamma point. Case 1: No nscf calculation, directly calculate PDOS, projwfc.x works. Case 2: tetrahedral occupation with automatic k point (2 2 1 1 1 1), projwfc dies after checking Problem Size, gives: APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)



My input/output files are  listed below:

System1, scf//nscf:
&CONTROL
                 calculation = 'scf' , // calculation = 'nscf' ,
                      prefix = 'Zn' ,
                       nstep = 100 ,
                forc_conv_thr= 5.0D-3,
                  pseudo_dir = '/share/apps/espresso/pseudo/',
/
&SYSTEM
                       ibrav = 8,
                   celldm(1) = 65.1924,
                   celldm(2) = 0.989743318610787,
                   celldm(3) = 0.76996,
                         nat = 73,
                        ntyp = 6,
                     ecutwfc = 47.0D0 ,
                   input_dft = pbe ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       london= .true.,
                    london_s6= 0.75,
                  london_rcut= 200,
/
&ELECTRONS
            electron_maxstep = 200,
           scf_must_converge = .true. ,
                    conv_thr = 1.D-6  ,
                adaptive_thr = .false. ,
/
ATOMIC_SPECIES
    C   12.00000  C.pbe-n-kjpaw_psl.0.1.UPF
    H    1.00000  H.pbe-kjpaw.UPF
    O   16.00000  O.pbe-n-kjpaw_psl.0.1.UPF
    N   14.00000  N.pbe-n-kjpaw_psl.0.1.UPF
    S   32.00000  S.pbe-n-kjpaw_psl.0.1.UPF
Zn   65.39000  Zn.pbe-van.UPF
/
...


System1, PDOS:
&projwfc
    outdir='./'
    prefix= 'Zn'
    io_choice='both'
    Emin=-40.0, Emax=0.0, DeltaE=0.2
/


OUTPUT of PDOS:
...
     state # 245: atom  73 (O  ), wfc  2 (l=1 m= 2)
     state # 246: atom  73 (O  ), wfc  2 (l=1 m= 3)

k =   0.0000000000  0.0000000000  0.0000000000
     e =   -29.07327 eV
     psi =
    |psi|^2 = 0.009
     e =   -29.07218 eV
     psi =
    |psi|^2 = 0.005
     e =   -29.06742 eV
     psi =
    |psi|^2 = 0.004
     e =   -29.06691 eV
     psi =
|psi|^2 = 0.005
...
    |psi|^2 = 0.000
     e =    -0.21485 eV
     psi =
    |psi|^2 = 0.000
     e =    -0.17288 eV
     psi =
    |psi|^2 = 0.000

Lowdin Charges:

     Atom #   1: total charge =   0.0050, s =  0.0004, p =  0.0000, d =  0.0046,
     Atom #   2: total charge =   0.0011, s =  0.0003, p =  0.0008, d =  0.0000,
     Atom #   3: total charge =   0.0011, s =  0.0003, p =  0.0008, d =  0.0000,
...

System 2, scf:
&CONTROL
                 calculation = 'scf' ,
                      prefix = 'Abs' ,
                       nstep = 100 ,
                forc_conv_thr= 5.0D-3,
                  pseudo_dir = '/share/apps/espresso/pseudo/',
/
&SYSTEM
                       ibrav = 8,
                   celldm(1) = 65.1924,
                   celldm(2) = 0.989743318610787,
                   celldm(3) = 0.76996,
                         nat = 521,
                        ntyp = 6,
                     ecutwfc = 47.0D0 ,
                   input_dft = pbe ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       london= .true.,
                    london_s6= 0.75,
                  london_rcut= 200,
/
&ELECTRONS
            electron_maxstep = 200,
           scf_must_converge = .true. ,
                    conv_thr = 1.D-6  ,
                adaptive_thr = .false. ,
/
...

System2, nscf:
Change to : occupations = 'tetrahedra' ,
K_POINTS automatic
2 2 1 1 1 1

System2, pdos
&projwfc
    outdir='./'
    prefix='Abs'
    io_choice='both'
    Emin=-4.3784 Emax=-1.3784, DeltaE=0.02
    ngauss=1, degauss=0.02
/

System2, pdos output file
  Problem Sizes
  natomwfc =         2038
  nbnd     =         1250
  nkstot   =            1
  npwx     =       143602
  nkb      =         4082

APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)



Thank you very much,
-----------------------------------------------
Run Li
Ph.D. candicate for Chemistry
Dr. Mark  R. Hoffmann research group
University of North Dakota
Cell: (612)-865-9844
Email: run.li at my.und.edu

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