[Pw_forum] charge density difference calculation error!

Yue-Wen Fang yuewen.fang at gmail.com
Tue Sep 18 14:55:11 CEST 2012


Dear all,
It happened a problem to me when calculating the charge density difference.
*My input*:
&inputpp
/
&plot
nfile = 2
    filepp(1) = 'SRO-up.rho'   *(SRO-up.rho is a file which records the
charge density data of this system, it was given at last step)*
    filepp(2) = 'SROup-doping.rho'
    weight(1) = 1.0
    weight(2) = -1.0
    iflag = 2
    output_format = 3
    fileout = 'test_diff.xsf'
e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
x0(1) =0.0, x0(2)=0.50, x0(3) = 0.0,
nx=56, ny=40
/
*The output*:
     R & G space division:  proc/pool =    4
     Reading header from file  SRO-up.rho
     Reading data from file  SRO-up.rho

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from chdens : error #         1
     *incompatible nr1x or nr2x    (I haven't found what nr1x means)*
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from chdens : error #         1
     incompatible nr1x or nr2x
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from chdens : error #         1
     incompatible nr1x or nr2x
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from chdens : error #         1
     incompatible nr1x or nr2x
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p0_22690:  p4_error: : 0
rm_l_1_22720: (0.140625) net_send: could not write to fd=5, errno = 32
rm_l_3_22778: (0.058594) net_send: could not write to fd=5, errno = 32
p0_22690: (4.222656) net_send: could not write to fd=4, errno = 32
p1_22695: (4.144531) net_send: could not write to fd=5, errno = 32
p3_22753: (4.062500) net_send: could not write to fd=5, errno = 32


-- 
----
Yue-Wen Fang
Shanghai, China
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