[Pw_forum] LDA+U

[sefa at fen.bilkent.edu.tr]

Dear Sir,

I am new user of PWSCF program.  I would like to use LDA+U routine for my magnetic system. Initially I wanted to check the program for Fe. I wanted to find U parameter for Fe. First I run program without U. After that I added U parameters in the input file. I prepared input file like that:

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/root/NEWPWSCF/examples/example13/results/nickel/IRON' ,
                  pseudo_dir = '/root/NEWPWSCF/pseudo/' ,
                      prefix = iron ,
 /
 &SYSTEM
                       ibrav = 2,
                           A = 5.65 ,
                           B = 5.65 ,
                           C = 5.65 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 2,
                        ntyp = 2,
                     ecutwfc = 35 ,
                     ecutrho = 420 ,
                        nbnd = 15,
                 occupations = 'smearing' ,
                     degauss = 0.005 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.7,
   starting_magnetization(2) = 0.7,
                  lda_plus_u = .true. ,
                Hubbard_U(1) = 0.0,
                Hubbard_U(2) = 0.0,
            Hubbard_alpha(1) = 0.1,
            Hubbard_alpha(2) = 0.0,
 /
 &ELECTRONS
                    conv_thr = 1.0e-12 ,
                 startingpot = 'file' ,
                 startingwfc = 'file' ,
                 mixing_mode = 'potential' ,
                 mixing_beta = 0.2 ,  
             diagonalization = 'david' ,
              diago_thr_init = 6.52e-10 ,
 /
ATOMIC_SPECIES
  Fe1   55.84700  Fe.pz-nd-rrkjus.UPF 
  Fe2   55.84700  Fe.pz-nd-rrkjus.UPF 
ATOMIC_POSITIONS alat 
  Fe1      0.000000000    0.000000000    0.000000000    
  Fe2      0.500000000    0.500000000    0.500000000    
K_POINTS automatic 
  8 8 8   0  0  0


When I run the program It gave this error message:
---------------------------------------------------------------------
forrtl: severe (24): end-of-file during read, unit 14, file /root/NEWPWSCF/examples/example13/results/nickel/IRON/iron.occup
Image              PC        Routine            Line        Source             
pw.x               084F40A8  Unknown               Unknown  Unknown
pw.x               084F390C  Unknown               Unknown  Unknown
pw.x               084D1DDD  Unknown               Unknown  Unknown
pw.x               08496348  Unknown               Unknown  Unknown
pw.x               084967EB  Unknown               Unknown  Unknown
pw.x               084AF4CE  Unknown               Unknown  Unknown
pw.x               080DD118  Unknown               Unknown  Unknown
pw.x               080B3DC1  Unknown               Unknown  Unknown
pw.x               0804B248  Unknown               Unknown  Unknown
pw.x               420158D4  Unknown               Unknown  Unknown
pw.x               0804B101  Unknown               Unknown  Unknown
-------------------------------------------------------------------------------

Can you explain what is the meaning of this error? Where do I made a mistake?

Thank You for Your help
Yours Sincerely,
Sefa Dag