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franch(½ð±Ò+3): ллָµã 2011-05-16 21:20:52
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repent03(½ð±Ò+3): ¸Ðл£¬ÎÒÖ®ºó·¢ÎÊ»áÏÈÈ¥¿´userguideµÄ 2011-05-16 17:20:00
ÒýÓûØÌû:
lelfield   LOGICAL
Default: .FALSE.  
If .TRUE. a homogeneous finite electric field described
through the modern theory of the polarization is applied.
This is different from "tefield=.true." !

ÒýÓûØÌû:
efield REAL
Default: 0.D0  
Amplitude of the finite electric field (in Ry a.u.;
1 a.u. = 36.3609*10^10 V/m). Used only if lelfield=.TRUE.
and if k-points (K_POINTS card) are not automatic.

ÒýÓûØÌû:
efield_cart(i), i=1,3 REAL
Default: (0.D0, 0.D0, 0.D0)  
Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
cartesian axis. Used only if lelfield=.TRUE. and if
k-points (K_POINTS card) are automatic.

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2Â¥2011-05-16 15:57:04
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repent03

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by souledge at 2011-05-16 15:57:04:
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µ¼Ê¦ºöȻҪÎÒÊÔÊÔquantum-espresso

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3Â¥2011-05-16 17:19:24
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souledge

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franch(½ð±Ò+1): лл»ØÌû½»Á÷ 2011-05-16 20:24:16
repent03(½ð±Ò+3): ¸ÐÖx 2011-05-17 17:20:26
ÒýÓûØÌû:
Originally posted by repent03 at 2011-05-16 17:19:24:
±§Ç¸£¬ÎҲŽӴ¥Ã»¶à¾Ã

µ¼Ê¦ºöȻҪÎÒÊÔÊÔquantum-espresso

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ÎÒÏëÎÊ£ºÏñÒ»¸öÌåϵÈç¹ûÎü¸¶ÁËOH¸ºÀë×Ó

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ÒýÓûØÌû:
tot_charge         REAL
Default:         0.0

    total charge of the system. Useful for simulations with charged cells.
    By default the unit cell is assumed to be neutral (tot_charge=0).
    tot_charge=+1 means one electron missing from the system,
    tot_charge=-1 means one additional electron, and so on.

    In a periodic calculation a compensating jellium background is
    inserted to remove divergences if the cell is not neutral.

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