[Pw_forum] spin-polarized projwf option in cp.x

[Giuseppe Mattioli]

Dear all
I'm trying to collect some post-processing data from a CP.x calculation, 
namely, I need the projection of KS wfc on atomic wfc.
For example, in the case of an O2 molecule, my inpfile looks like:

export FILE="o2-pbe-lsd"
export INPFILE=$FILE-gs-1.inp
export OUTFILE=$FILE-gs-1.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"

cat > $INPFILE << EOF
 &control
    calculation = 'cp'
    restart_mode='from_scratch',
    prefix='$FILE',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
    dt=2.0,
    iprint=200, isave=200,
    disk_io='high',
    verbosity='default+projwfc'
    ndr=90, ndw=91,
    nstep=1000,
 /
 &system
    ibrav= 1, celldm(1)=15.000000,
    nat=2, ntyp=1,
    ecutwfc =25.0,
    ecutrho =200.0,
    nr1b=20, nr2b=20, nr3b=20,
    nspin=2,
    multiplicity=3,
 /
 &electrons
    electron_dynamics='damp', electron_damping=0.05,
    emass=400., emass_cutoff=3.,
    electron_maxstep=200,
    electron_temperature='not_controlled',
    orthogonalization='ortho'
    ortho_max=100,
 /
 &ions
    ion_dynamics='none',
    ion_radius(1)=1.0,
 /
ATOMIC_SPECIES
O    15.999    O_pbe.van.UPF
ATOMIC_POSITIONS {angstrom}
O        3.522950002   3.595655772   3.312983484
O        3.873672936   4.513761776   4.065541307
EOF
$PARA_PREFIX $ESPRESSO/cp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

At the end of such an scf calculation, wfc projections are printed in my 
outfile only for spin up electrons. 

   Projection on atomic states
   atomic state    atom   specie  wfc  l  m
      1 -    2       2        1    1   0  0
      3 -    4       2        1    2   1 -1
      5 -    6       2        1    2   1  0
      7 -    8       2        1    2   1  1

   state #    1    sum c^2 =  0.9758 eV =  -32.47
    0.6212 0.6212 0.1942 0.1942 0.0905 0.0905 0.2369 0.2369
   state #    2    sum c^2 =  0.9994 eV =  -20.67
    0.6432 0.6432 0.1783 0.1783 0.0831 0.0831 0.2175 0.2175
   state #    3    sum c^2 =  0.9707 eV =  -13.37
    0.3215 0.3215 0.3746 0.3770 0.1749 0.1754 0.4594 0.4573
   state #    4    sum c^2 =  0.9906 eV =  -13.30
    0.0001 0.0002 0.0954 0.0956 0.6741 0.6737 0.1789 0.1794
   state #    5    sum c^2 =  0.9906 eV =  -13.30
    0.0007 0.0007 0.5513 0.5497 0.0377 0.0384 0.4357 0.4378
   state #    6    sum c^2 =  0.9989 eV =   -7.07
    0.0000 0.0000 0.5263 0.5262 0.0852 0.0850 0.4640 0.4639
   state #    7    sum c^2 =  0.9989 eV =   -7.07
    0.0001 0.0001 0.1945 0.1947 0.6723 0.6725 0.0974 0.0974

First question: how can I print spin down projections?

Second question: let us look at the first eigenvalue row

0.6212 (contribution of the 2s orbital of atom 1 of species 1?)
0.6212 (contribution of the 2s orbital of atom 2 of species 1?)
0.1942 (contribution of the 2p(m1) orbital of atom 1 of species 1?)
0.1942 (contribution of the 2p(m1) orbital of atom 2 of species 1?)
0.0905 ...
0.0905 ...
0.2369 ...
0.2369 ...

Is my guess correct?

Thanks

Giuseppe

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>