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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Title: Signature text

Hi Don,

thanks a lot, I completely missed this one !!!!

Xenophon

Xenophon Krokidis, PhD
Scienomics
T: + 33 (0)1 40 07 56 60
F: + 33 (0)1 71 19 75 83
M: + 33 (0)6 76 68 06 47

D. R. Hamann wrote:

4AEF1E87.3070609@mat-simresearch.com" type="cite">Dear Xenophon,

This is a feature -- not an error.  Your shiftk set is wrong for fcc.  Look at the input file for exercise 6 of the tutorial on elastic properties.  Alternatively, you can use nshiftk 1, shiftk 0 0 0, and a bigger ngkpt set for comparable convergence.

Don  Hamann

xenophon.krokidis@scienomics.com wrote:

Dear All,

I am using the input below to compute elastic properties but I get the
following error message when the 3rd dataset is executed (note that if I use
nshiftk = 1 and shiftk 0.0 0.0 0.0 I don't get this error).

Thak you for the help.

Xenophon

 

ERROR<<<<<
           

 symkchk : found identity, with number    1
 symkchk : ERROR -
   k-point set must have full space-group symmetry
   there is no match for kpt   1 transformed by symmetry   3
   Action : change kptopt to 2 or 3 and/or change or use shiftk
        shiftk = 0 0 0 is always a safe choice.

 leave_new : decision taken to exit ...

 

INPUT<<<<<
           

# Diamond
 acell 3.5668 3.5668 3.5668 Angstr
 rprim 0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0
 chkprim 0
 ecut 150.0 eV
 ecutsm 13.6057 eV
 iscf 5
 nkpt 0
 kptopt 1
 ngkpt 4 4 4
 nshiftk 4
 shiftk 0.500000 0.500000 0.500000
    0.500000 0.000000 0.000000
    0.000000 0.500000 0.500000
    0.000000 0.000000 0.500000
 nstep 50
 ixc 1
 nband    6
 nsppol 1
 natom 2
 natrd 2
 ntypat 1
 occopt 1
 prtden 1
 typat 1 1
 xred 0 0 0
 0.25 0.25 0.25
 znucl 6

 # Calculation of elastic constants
 iscf1        5
 kptopt1    1
 tolvrs1    1.0d-18

 getwfk2   -1
 iscf2       -3
 kptopt2    2
 nqpt2        1
 qpt2        0.0 0.0 0.0
 rfelfd2    2
 rfdir2     1 1 1
 tolwfr2    1.0d-20

 getddk3   -1
 getwfk3   -2
 iscf3        5
 kptopt3    2
 nqpt3        1
 qpt3        0.0 0.0 0.0
 rfphon3    1
 rfatpol3   1 2
 rfstrs3    3
 rfdir3     1 1 1
 tolvrs3    1.0d-10
 ndtset 3

 

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fn:Xenophon Krokidis
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org:Scienomics
adr:;;17 square Edouard VII;Paris;;75009;France
email;internet:Xenophon.Krokidis@Scienomics.com
title:Managing Director
tel;work:+33 (0)1 53 43 51 05
tel;fax:+ 33 (0)1 53 43 92 92
tel;cell:+33 (0)6 76 68 06 47
version:2.1
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