[QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

[Nicola Marzari]

On 15/04/2020 11:18, zhangkan3 at 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