[QE-users] wrong offset

[Timrov Iurii]

Dear José,


>    V_ONCV_PBE_FR-1.0.upf


This pseudpotential does not contain the atomic functions, I think, and that is why you have this error message.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of José C. Conesa <jcconesa at icp.csic.es>
Sent: Thursday, November 19, 2020 10:12:09 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] wrong offset

Dear all,

Using pw.x of qe-6.6 I have found the following error message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine offset_atom_wfc (1):
      wrong offset
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      stopping ...

The input file was the following:

&CONTROL
    title='VSn11Ge12N32'
    calculation='scf'
    prefix = 'VGeSnN4'
    outdir = './tmp'
    etot_conv_thr = 1.0D-5
    pseudo_dir = '/home/icp/jcconesa/espresso/sg15_oncv_upf_2020-02-06'
/

&SYSTEM
    space_group=155, rhombohedral=.TRUE.
    A=8.7018, B=8.7018, C=8.7018
    cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
    nat=13, ntyp=4
    occupations ='smearing', degauss= 0.003
    starting_magnetization(1)=1
    lda_plus_u = .TRUE.
    Hubbard_U(1)=0.01
    ecutwfc=50.0
/

&ELECTRONS
     diagonalization='david'
     electron_maxstep = 100
     mixing_mode = 'plain'
     conv_thr =  1.0d-8
/

ATOMIC_SPECIES
V   50.9   V_ONCV_PBE_FR-1.0.upf
Ge  72.6  Ge_ONCV_PBE_FR-1.0.upf
Sn 118.7  Sn_ONCV_PBE_FR-1.1.upf
N   14     N_ONCV_PBE_FR-1.0.upf

ATOMIC_POSITIONS crystal_sg
V        0.00000    0.00000    0.00000
Ge      -0.75399   -0.99800   -0.74920
N       -0.73084   -0.51728   -0.00123
N       -0.01635   -0.01149   -0.23613
N       -0.52047   -0.23372   -0.50080
N       -0.22951   -0.73368   -0.74864
N       -0.26226   -0.48504   -0.98625
Sn      -0.12491   -0.62544   -0.12283
Ge       0.00000   -0.49511   -0.50489
Ge      -0.50000   -0.75534   -0.24466
Sn      -0.50000   -0.24993   -0.75007
N       -0.76700   -0.76700   -0.76700
Sn      -0.62767   -0.62767   -0.62767

K_POINTS  automatic
10 10 10   0 0 0

Wich may be the reason?

Thanks in advance,

--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766

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