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parameters ENCUT, (NGX,NGY,NGZ), (NGXF,NGYF,NGZF) and ROPT: where max(ENMAX) and max(ENMIN) are the maxima of ENMAX and ENMIN found in the POTCAR file...

changes should be done only with an increased energy cutoff, e.g., ENCUT = 1.3×max(ENMAX), and PREC = High. To further control the ionic degrees of freedom that...

Default: NBANDS = [math]\displaystyle{ \max \left( \frac{1}{2}\operatorname{nint} \left(N_{\mathrm{elect}} + 2\right) + \max\left(\frac{1}{2}N_{\mathrm{ions}}...

approximation for the charge-dielectric function is given by [math]\displaystyle{ \max\left(\frac{AG^2}{G^2+B^2},A_{\rm min}\right), }[/math] where [math]\displaystyle{...

from scratch): min(1500 , max(NSW , 2*ML_MCONF_NEW * MAXAT_SP) ML_AB present (continuation of learning): MB_AB + min(1500, max(NSW , 2*ML_MCONF_NEW * MAXAT_SP)...

reciprocal lattice vector is determined by [math]\displaystyle{ N_i= \mathrm{max}(1, \mathrm{ceiling}( | \mathbf{b}_i| 2\pi / \mathrm{KSPACING} )) }[/math]...

present (learning from scratch): min(1500, max(1,NSW)) ML_AB present (continuation of learning): MCONF_AB + min(1500, max(1,NSW)) ML_MODE='SELECT': MCONF_AB +...

Projections Si:sp3 End Projections # Disentanglement dis_win_min = -7 dis_win_max = 16 dis_num_iter = 100 guiding_centres = true " Additionally, the value of...

[math]\displaystyle{ v_{G} = 4 \pi e^2 \frac{ (G_{max}-G_{min})(G_{max}-G) }{ (G_{min}^2 - G(2G_{min}-G_{max}))^2 } \qquad \mbox{for} \quad \mathrm{ENCUTG...

}[/math] and [math]\displaystyle{ \Delta \epsilon = \tfrac{\epsilon_\text{max}-\epsilon_\text{min}}{N-1} }[/math] and [math]\displaystyle{ \epsilon_\text{min}...

name=raw_input('x1_min x1_max M:\n') name=name.split() a0=float(name[0]) a1=float(name[1]) num1=int(name[2]) name=raw_input('x2_min x2_max N:\n') name=name.split()...

following real space projector functions total allocation  : max/ min on nodes  : The max/ min values should not differ too much, otherwise the load balancing...

[math]\displaystyle{ \rho_{i}^{(3)}\left(r,s,\theta\right) = \sum\limits_{l=1}^{L_{\mathrm{max}}} \sum\limits_{n=1}^{N^{l}_{\mathrm{R}}}\sum\limits_{\nu=1}^{N^{l}_{\mathrm{R}}}...

the lattice vectors of the primitive cell. Let [math]\displaystyle{ R_{\rm max}=2/\mu }[/math] be the distance for which [math]\displaystyle{ \frac{\mat...

If LTBOUNDLIBXC=.TRUE. in INCAR, then [math]\displaystyle{ \tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}}) }[/math] is applied before [math]\displaystyle{...

Default: CSHIFT = 0.1 for LOPTICS = OMEGAMAX*1.3 / max(NOMEGA,40) for GW calculations = 0.1 for BSE calculations/Casida TDDFT calculations = 0.1 for Time...

step size for optimization step (in [math]\displaystyle{ \AA }[/math]) STEP_MAX=0.1 Trust radius (upper limit) for the optimization step (in [math]\displaystyle{...

-------- max number of arrays = 262 max semaphores per array = 250 max semaphores system wide = 32000 max ops per semop call = 32 semaphore max value =...

[math]\displaystyle{ v_{G} = 4 \pi e^2 \frac{ (G_{max}-G_{min})(G_{max}-G) }{ (G_{min}^2 - G(2G_{min}-G_{max}))^2 } \qquad \mbox{for} \quad \mathrm{ENCUTG...

N_{D} = \sum\limits_{l=1}^{L_{\mathrm{max}}} \frac{1}{2} N_{R}^{l} \left( N_{R}^{l} + 1 \right) \left( L_{\mathrm{max}} + 1 \right). }[/math] In this equation...