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

[zhangkan3 at mail.sysu.edu.cn]

Thanks a lot, Nicola. This really helped.
all best,
Kan Zhang


> -----原始邮件-----
> 发件人: "Nicola Marzari" <nicola.marzari at epfl.ch>
> 发送时间: 2020-04-15 17:29:25 (星期三)
> 收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>, zhangkan3 at mail.sysu.edu.cn
> 抄送: 
> 主题: Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)
> 
> 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




    
        
            
             
				
            
            
                
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