ABINIT Discussion Forums

Posted: **Tue Sep 14, 2010 10:54 am**

Hello,

I don't know if this is the right section of the forum, but when I have some problems with GW+wannier. The GW calculation goes fine, but when I want to use the results to make wannier functions something goes wrong. I think it is when abinit tries to read the generated QPS-file. I don't know if it is a compilation error or something else? Anyone who has got any similar? The program stops with this message.

mlwfovlp_qp: WARNING
The input *_WFK file of LDA wavefunctions to be converted
to GW quasiparticle wavefunctions MUST have been written in
the run that produced the GW *_KSS file using kssform 3,
the ONLY value of kssform permitted for GW Wannier functions.
Otherwise, the *_QPS file needed here will be inconsistent,
and the output quasiparticle wavefunctions will be garbage.
No internal check that can verify this is presently possible.

forrtl: severe (27): too many records in I/O statement, unit -5, file Internal Formatted Write
Image PC Routine Line Source
libirc.so 00002AD7134A5826 Unknown Unknown Unknown
libirc.so 00002AD7134A47B8 Unknown Unknown Unknown
libifcoremt.so.5 00002AD712E31B2E Unknown Unknown Unknown
libifcoremt.so.5 00002AD712DB7D50 Unknown Unknown Unknown
libifcoremt.so.5 00002AD712DB75B1 Unknown Unknown Unknown
libifcoremt.so.5 00002AD712E0125A Unknown Unknown Unknown
abinit 0000000000B28D6B Unknown Unknown Unknown
abinit 00000000006730E1 Unknown Unknown Unknown
abinit 0000000000644407 Unknown Unknown Unknown
abinit 00000000005DA484 Unknown Unknown Unknown
abinit 000000000052F655 Unknown Unknown Unknown
abinit 0000000000463876 Unknown Unknown Unknown
abinit 00000000004556AB Unknown Unknown Unknown
abinit 000000000044AAEC Unknown Unknown Unknown
abinit 0000000000446DC2 Unknown Unknown Unknown
libc.so.6 00000031A601D994 Unknown Unknown Unknown
abinit 0000000000446CE9 Unknown Unknown Unknown

Posted: **Wed Sep 15, 2010 4:35 am**

Hi,
I haven't seen this problem before (I'm new to GW+Wannier, though). It might be due to the way you generate the KSS file. Is it possible to see your input file?

Kind regards,
Thanusit

Posted: **Wed Sep 15, 2010 5:31 pm**

thanusit wrote:Hi,
I haven't seen this problem before (I'm new to GW+Wannier, though). It might be due to the way you generate the KSS file. Is it possible to see your input file?

Kind regards,
Thanusit

yes, it seems to have something to do with the KSS file and symmetries. I arrived at this error when I was extending my system to more atoms. I can also get it for the diamond structure with just two atoms in the unit cell, when using xangst instead of xred to specify the atom places so I guess it has something to do with that the symmetry is broken due to small numerical differences. Now I am trying with a system consisting of 16 atoms, all defined by xred to keep symmetry etc. but I still get the error. Is it not possible to treat larger systems with GW+Wannier?

Input file:

Code: Select all

    ndtset      5
# Diamond structure
     acell     6.7274  6.7274  6.7274 
     rprim      0.00   1.0   1.0
                1.0   0.00   1.0
                1.0   1.0   0.00
     natom      16
#      xangst         0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
#                     8.8999668827E-01  8.8999668827E-01  8.8999668827E-01    
#               0.000000000     1.799933764     1.799933764
#               0.88999668827    2.699900646     2.699900646
chkprim 0
xred
0.0 0.0 0.0
0.125 0.125 0.125
0.5 0.0 0.0
0.625 0.125 0.125
0.0 0.5 0.0
0.125 0.625 0.125
0.5 0.5 0.0
0.625 0.625 0.125
0.0 0.0 0.5
0.125 0.125 0.625
0.5 0.0 0.5
0.625 0.125 0.625
0.0 0.5 0.5
0.125 0.625 0.625
0.5 0.5 0.5
0.625 0.625 0.625
#xyzfile test.xyz
    ntypat      1
     typat      1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
     znucl     6.00 7.0 
 symmorphi      0

# Plane wave basis
      ecut      30.00  #This is too low, just for this sample case
      nstep    500     #
      istwfk  1024*1
gwpara 2
#kpoint set
  ngkpt      2 2 2
nshiftk      1  #wannier90 library can only handle one k-mesh
shiftk      0.00   0.00   0.00  # default shift

# Self-consistent run to get the density
      iscf1     5
    tolvrs1     1.00d-10
     nband1     100
    prtden1     1
    kptopt1      1
    enunit1      2
    diemac1      12.0

# Second dataset: NSCF
 prtvol2 1
   iscf2 -2
  nband2 100
  nstep2 200
 tolwfr2  1.e-10
 getwfk2  1
 getden2 1   ! Usual file handling data
 prtden2 1
 kptopt2 1       # Option for the automatic generation of k points
 kssform2 3
 nbandkss2 100
#npwkss2 150

#Third: Calc of dielec matrix - it 1
  optdriver3     3
  gwcalctyp3    28
    getkss3     2

     nband3    100
    ecuteps3   15
    ecutwfn3   15
    ppmfrq3     16.7 eV
      awtr3       0  

#Fourth: Calculation of the model GW corrections - iteration 1
  optdriver4     4
  gwcalctyp4    28
    getkss4     2
    getscr4     3
     nband4    100
   ecutsigx4   15
   ecutwfn4    15

# 7th: Wannier90
   prtvol5 1
     iscf5 -2
    nband5 100
   tolwfr5 1.e-10
   getwfk5 2
   getden5 2   # Usual file handling data
   getqps5 4
  prtwant5 3
   istwfk5 512*1
   kptopt5 3       # Option for the automatic generation of k points
   nstep5 3
    ngkpt5 2 2 2
  nshiftk5 1
   shiftk5 0.0 0.0 0.0
w90prtunk5 1
w90iniprj5 2


#Common for all calc
rhoqpmix     0.5
     nkptgw    1
      kptgw
       0.00000000E+00  0.00000000E+00  0.00000000E+00
#              2.50000000E-01  0.00000000E+00  0.00000000E+00
 #             5.00000000E-01  0.00000000E+00  0.00000000E+00
#              2.50000000E-01  2.50000000E-01  0.00000000E+00
#              5.00000000E-01  2.50000000E-01  0.00000000E+00
 #            -2.50000000E-01  2.50000000E-01  0.00000000E+00
 #             5.00000000E-01  5.00000000E-01  0.00000000E+00
  #           -2.50000000E-01  5.00000000E-01  2.50000000E-01

       bdgw
              1 8   # Only bands 1-8 are quasiparticle.  LDA will be used for
                    #  bands 9 and 10 in the wannier90 calculation.
              1 8
              1 8
              1 8
              1 8
              1 8
              1 8
              1 8

Posted: **Thu Sep 16, 2010 10:50 am**

Hi,
I tried running your input file with few changes introduced. (assuming that the structure data are properly given)
1. Reduce "nband" in all dataset to 40 (just to save time)
2. Set "znucl 6.00" (remove the value 7.0)
3. Set "getden5 1" (It is suggested in the w90_tutorial to use _DEN file from the ground state calculation for wannier90 run).
4. Set all "ecuteps", "ecutwfn", "ecutsigx" to 6 (just to save time)
5. Set "nkptgw 3", and use all the three kpts from dataset2 as "kptgw" (to make sure that kptgws are consistent to those in the KSS file).
6. Set "bdgw 1 40" for all the three kptgws (to cover the top valence band and 8 empty bands).
7. Make sure the atom position listed in the *o_DS5_w90.win file, under "begin atoms_frac", is the same as those below xred.
8. Lastly, copy all the kpts of dataset5 into the *o_DS5_w90.win, place under "begin kpoints".

The run was completed without the error. But I'm not sure which part that fixes it.
Also, be aware that the parameters, ngkpt, nband, etc., used in the test run give poorly converged results.

Hope this help,
Thanusit
PS. I run the job with Abinit 6.2.2(MPI version, prepared for a x86_64_linux_gnu4.4), in serial. The psp is 6c.pspnc.

ABINIT Discussion Forums

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