On 15/04/2020 11:18, zhangk...@mail.sysu.edu.cn wrote:
Dear experts,
I am currently doing an scf calculation and have encountered several
blocks here. Here is the input script:
Try the QE input generator,
https://www.materialscloud.org/work/tools/qeinputgenerator
choose the option "magnetic".
nicola
&system
ibrav = 4
celldm(1) = 15.227846653
celldm(2) = 1
celldm(3) = 0.4640435926996375
celldm(4) = 120.000
celldm(5) = 90.000
celldm(6) = 90.000
nat = 3
ntyp = 2
ecutwfc = 33.07
nspin = 2
tot_magnetization=0.4285714
/
&electrons
conv_thr = 1.D-12
diagonalization = 'cg'
/
ATOMIC_SPECIES
C 12.01 C_ONCV_PBE_fr.upf
N 14.01 N_ONCV_PBE_fr.upf
ATOMIC_POSITIONS {crystal}
C 0.0000000000000000 0.0000000000000000 0.9974228266286470
C 0.0000000000000000 0.0000000000000000 0.3359239109776594
N 0.0000000000000000 0.0000000000000000 0.6666531993936927
K_POINTS {automatic}
10 10 18 0 0 0
Firstly I was blocked by forgetting the system is spin-polarized and
adding nspin=2; And then got stuck here:fixed occupations and lsda need
tot_magnetization, *here the point: I have difficulties on how to
specify the magnetization related variables. Why these variables must be
specified? *I got the first error in warning to add smearing, but it
supposed that this system should be a semiconductor. And then, based on
the first point, I have tried to execute a vasp calculation and extract
the magnetization=0.4285714 from OUTCAR (I am not sure if this set is
suitable). The after error report is: Error in routine card_kpoints
(1):error while reading automatic k points.
I am afraid that this will be a dead cycle. So I am here to seeking some
suggestions, sincerely.
Kan Zhang
from Sun Yat-sen University,China
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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