[QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?

[Christoph Wolf]

Dear all,

I was curious why I am unable to calculate a non-colinear scf run on top of
a spin-polarized charge density. e.g on top of

 &control
    calculation='scf',
    prefix='pb',
    pseudo_dir = '../',
    outdir='./',
    wf_collect = .true.
 /
 &system
    ibrav = 2,
    celldm(1) = 9.269771512,
    nat=  1 ,
    ntyp = 1 ,
    ecutwfc = 45,
    ecutrho =250
    occupations = 'smearing',
    degauss = 0.025
    nspin = 2
    starting_magnetization(1)=0.6
 /
 &electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-12
 /
ATOMIC_SPECIES
 Pb 207.2   Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Pb        0.000000000   0.000000000   0.000000000
K_POINTS AUTOMATIC
10 10 10 0 0 0

I want to run

....
..
   lspinorb =.true.
    noncolin=.true.
    starting_magnetization(1)=1.0
 /
 &electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-12
    startingpot='file'
    !startingwfc='file'
 /
ATOMIC_SPECIES
 Pb 207.2   Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
...

on top of that calculation it gives me the error



*     Error in routine read_scf (1):     Reading PAW becsum*

When changing PAW to NC pseudos it only throws the usual warning:


*     Message from routine read_rhog:     some spin components not found*


Is this a bug or expected for PAW pseudos?

(QE version 6.3/intel compilers and MKL on a cluster)

Best,
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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