[Pw_forum] Pw_forum post acknowledgement

[Feng Tian]

Any suggestions. I suppose the energy shift should be the energy difference
between ground state without core-hole and the first exited state with
core-hole. so I did two scf calculations with the following two input files:
INPUT No.1
 &control
    calculation='scf',
    pseudo_dir = './pseudo/'
    outdir='./scratch/',
    prefix='h2o1_fch',
 /
 &system
    ibrav = 1,
    celldm(1) = 20.0,
    nat=3,
    ntyp=2,
    nbnd=24,
    tot_charge=1.0,
    ecutwfc=25.0,
    ecutrho=250.0,
 /
 &electrons
    mixing_beta = 0.3,
 /
ATOMIC_SPECIES
O_h 16.0 *O.star1s-pbe-van_gipaw.UPF*
H   1.00 HUSPBE.RRKJ3
ATOMIC_POSITIONS angstroms
O_h      0.000000000  -0.196963910   0.000000000
H        0.000000000   0.398481955   0.771546569
H        0.000000000   0.398481955  -0.771546569
K_POINTS automatic
1 1 1 0 0 0
INPUT No. 2
 &control
    calculation='scf',
    pseudo_dir = './pseudo/'
    outdir='./scratch/',
    prefix='h2o1_nch',
 /
 &system
    ibrav = 1,
    celldm(1) = 20.0,
    nat=3,
    ntyp=2,
    nbnd=24,
    tot_charge=0.0,
    ecutwfc=25.0,
    ecutrho=250.0,
 /
 &electrons
    mixing_beta = 0.3,
 /
ATOMIC_SPECIES
O_h 16.0 *O.pbe-van_gipaw.UPF*
H   1.00 HUSPBE.RRKJ3
ATOMIC_POSITIONS angstroms
O_h      0.000000000  -0.196963910   0.000000000
H        0.000000000   0.398481955   0.771546569
H        0.000000000   0.398481955  -0.771546569
K_POINTS automatic
1 1 1 0 0 0
The above two input files gave two total energies: -48.79948359 Ry for
INPUT No.1 and -34.24285246 Ry for INPUT No.2.  What is confusing is that
the energy of system with a core-hole(INPUT No.1)  is lower than that of a
system without a core-hole(INPUT No.2).  Am I wrong to assign these two
calculations as the system with or w/o a
core-hole? Any suggestions will be highly appreciated..

On Mon, Feb 11, 2013 at 3:57 PM, <pw_forum-bounces at pwscf.org> wrote:

> Your message entitled
>
>     calculate the XANES in absolute energy scale using QE
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