[QE-users] Problem in relaxation process

[Paolo Giannozzi]

I cannot reproduce your problem

Paolo

On 17/03/2023 15:33, 叶 枕痕 wrote:
> 	
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> 
> Dear experts,
> 
> After the relaxation calculation of 6.5gpa under pressure, the pressure 
> term in the output results shows NaN. I want to know what the problem is 
> and how I can improve it
> 
> The followings are my error and my input
> 
> Error:
> 
>       Computing stress (Cartesian axis) and pressure
> 
>            total   stress  (Ry/bohr**3)                   (kbar)     
> P=         NaN
> 
>            NaN          NaN          NaN             NaN         
> NaN         NaN
> 
>            NaN          NaN          NaN             NaN         
> NaN         NaN
> 
>            NaN          NaN          NaN             NaN         
> NaN         NaN
> 
> Input:
> 
> &control
> 
>    calculation = 'vc-relax'
> 
>    restart_mode = 'from_scratch'
> 
>    prefix = 'Ce'
> 
>    verbosity = 'high'
> 
>    disk_io = 'none'
> 
>    forc_conv_thr = 1.0d-4
> 
>    etot_conv_thr = 1.0d-6
> 
>    pseudo_dir='./pseudo'
> 
> /
> 
> &system
> 
>      ibrav = 0
> 
>    nat = 2, ntyp = 1
> 
>    ecutwfc = 180
> 
>    occupations = 'smearing'
> 
>      smearing = 'gaussian'
> 
>      degauss = 0.01
> 
>    noncolin=.true.
> 
>    lspinorb=.true.
> 
> /
> 
> &electrons
> 
>    mixing_beta = 0.4
> 
>    conv_thr = 1.0d-11
> 
> /
> 
> &ions
> 
>    ion_dynamics = 'bfgs'
> 
> /
> 
> &cell
> 
>    cell_dynamics = 'bfgs'
> 
>    press=65
> 
>   press_conv_thr = 0.1
> 
> /
> 
> ATOMIC_SPECIES
> 
> Ce 1.0 Ce.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF
> 
> K_POINTS {automatic}
> 
> 9 9 6 0 0 0
> 
> CELL_PARAMETERS (angstrom)
> 
>     1.468187636   2.973370615   0.000000000
> 
>    -1.468187636   2.973370615   0.000000000
> 
>     0.000000000   0.000000000   5.073052544
> 
> ATOMIC_POSITIONS (crystal)
> 
> Ce            0.0979052192        0.0979052192        0.2500000000
> 
> Ce            0.9020947808        0.9020947808        0.7500000000
> 
> Yours sincerely,
> 
> Zhyang
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216