Hello all,
I'm currently trying to use Quantum Espresso to generate the
eigenfunctions for bulk and slab systems of PbS, which I then plan on
projecting onto one another to determine the relative surface or bulk
character of specific slab states. I've generated my sample systems and
have run the scf/nscf calculations, but I've hit some trouble with the
eigenvectors obtained from 'pw_export.x'. I have a couple questions that
I hope some of you may be able to answer. Of course all my input files
will be attached.
To my surprise I found that different eigenstates of the same system are
NOT orthonormal (<psi_i|psi_i> ~= 0.75, abs(<psi_i|psi_j>) ~= 0.15).
I've done some searching and determined this may have to do with the PAW
psuedo-potentials I am using. Is the PAW method the problem here?
In trying to troubleshoot this, I found that eigenstate orthonormality
may be obtained by including the 'uspp_spsi = .TRUE.' option in the
'pw_export.x' input file, which produces S|psi>, which is orthonormal by
<psi_i|S|psi_j>. Is this correct? If so, how can I project the two
different systems on one another (bulk/slab), i.e. which system's
eigenvector gets the 'S'?
Finally (and sorry for all the questions at once), I've tried using the
'uspp_spsi = .TRUE.' option for both the bulk and slab systems, but I
receive an error message for the bulk (but not the slab!):
*** glibc detected *** pw_export.x: malloc(): memory corruption:
0x0000000002b3a650 ***
This occurs right as pw_export.x tries to produce the S|psi> files.
I'm at a loss, and cannot proceed to troubleshoot this by myself any
further. Does anyone have any insight into:
(A) Whether I'm even taking the right approach, or (B) Why I could be
getting this error for the bulk system but not the slab?
Thank you all for your time,
Hank Seeley
University of Oregon, Chemistry Dept.
&CONTROL
calculation='nscf',
outdir='./outdir/',
prefix='PbS.111Pb_nlm127_scf',
pseudo_dir='/ibrix/home6/hseeley/espresso-5.1.2/pseudo/',
wf_collect = .true. ,
/
&SYSTEM
ibrav=0,
celldm(1)=8.014979096,
nat=24,
ntyp=2,
ecutwfc=40 ,
nbnd = 288 ,
noncolin = .true. ,
lspinorb = .true. ,
/
&ELECTRONS
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
1.000000000000d0 0.000000000000d0 0.000000000000d0
-1.000000000000d0 1.732050807569d0 0.000000000000d0
0.000000000000d0 0.000000000000d0 9.797979000000d0
ATOMIC_SPECIES
Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {alat}
Pb -0.500000000 0.892231699 0.887974438
S 0.000000000 0.601863122 1.194208995
S -0.500000000 1.413869605 1.229674758
Pb 0.500000000 0.285644600 1.640518112
Pb 0.000000000 1.169064255 1.611757402
S 0.000000000 0.010823804 2.027962843
S -0.500000000 0.843840523 2.041869132
Pb 0.000000000 0.581181279 2.436519368
Pb -0.500000000 1.441040791 2.457622591
S 0.500000000 0.288675135 2.857738033
S 0.000000000 1.154700538 2.857738033
Pb 0.000000000 0.000000000 3.265986324
Pb -0.500000000 0.866025404 3.265986324
S 0.000000000 0.577350269 3.674234614
S -0.500000000 1.443375673 3.674234614
Pb 0.500000000 0.284832308 4.095465222
Pb 0.000000000 1.157038022 4.074350526
S 0.000000000 0.022183370 4.490167719
S -0.500000000 0.855209399 4.503996884
Pb 0.000000000 0.580385802 4.891465862
Pb -0.500000000 1.428998515 4.920233353
S 0.500000000 0.264154080 5.337732348
S 0.000000000 1.184230640 5.302306283
Pb 0.000000000 -0.026216765 5.643945872
K_POINTS {automatic}
1 1 1 0 0 0
&CONTROL
title = 'PbS' ,
calculation = 'nscf' ,
outdir = './outdir/' ,
pseudo_dir = '/ibrix/home6/hseeley/espresso-5.1.2/pseudo/' ,
prefix = 'bulk_111PC' ,
wf_collect = .true. ,
verbosity = 'high' ,
/
&SYSTEM
ibrav=0,
celldm(1)=8.014979096,
nat=2,
ntyp=2,
ecutwfc=40 ,
noncolin = .true. ,
lspinorb = .true. ,
nbnd = 28 ,
/
&ELECTRONS
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
1.000000000000d0 0.000000000000d0 0.000000000000d0
-0.500000000000d0 0.866025403784d0 0.000000000000d0
-0.500000000000d0 0.288675134595d0 0.816496580928d0
ATOMIC_SPECIES
Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {alat}
S 0.0000000000d0 0.5773502692d0 0.4082482905d0
Pb -0.5000000000d0 0.2886751346d0 0.8164965809d0
K_POINTS {automatic}
1 1 1 0 0 0
&INPUTPP
prefix = 'bulk_111PC' ,
outdir = './outdir/' ,
ascii = .true. ,
uspp_spsi = .true. ,
/
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
