The ABINIT Users Mailing List ( CLOSED )

[yx_pxmu <yx_pxmu@163.com>]

Hello,everyone!

Have anyone of you ever met the message following when using prtdos=3;

Thanks for some advise.(I used prtdos=1,and got the DOS file, while used prtdos=3,got message following and no DOS file ,and then the calcultion stopped.)

 

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1
 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1

 

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1
 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1
 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -9.83381669E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -9.83381669E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.96989735E-04  sigma(2 1)=  0.00000000E+00

 ioarr: writing density data
 ioarr: file name is del_o_DEN

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1

 SPLINE_CUBIC_SET - Fatal error!
   The number of knots must be at least 2.
   The input value of N =            1
 ioarr: data written to disk file del_o_DEN
  partial_dos_fractions : spaceComm =           91
  partial_dos_fractions :  rmax =    2.21812132610000
 Unit cell volume ucvol=  3.9913956E+02 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

my input file is:

#precise control && convergence control
occopt 3
tsmear 0.03 ev

nband  35

ecut   30
pawecutdg 30
tolvrs   1.0d-18

kptopt 1
ngkpt  6 6 10

nstep 60
nline 15
#atoms information
ntypat 2
znucl 23 8
natom 6
typat 2*1 4*2

#structure
acell  4.5546 4.5546 2.8512 Angstr
rprim  1.0 0 0
       0 1.0 0
       0 0 1.0
xred
0.0000 0.0000 0.0
0.5000 0.5000 0.5
0.3001 0.3001 0.0
0.6999 0.6999 0.0
0.8001 0.1999 0.5
0.1999 0.8001 0.5

#DOS-print
prtdos  3
#osdeltae 0.01 ev

 

thanks for reading.

 

Yuanxun

---

没有广告的终身免费邮箱,www.yeah.net