The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

You seem to have a primitive tetragonal cell but your kpt set is
appropriate for FCC, I'm not sure it is also appropriate for the
tetragonal cell. You might re-try with nshiftk 1, shiftk 3*1/2, and
ngkpt 4 4 2 for example.

On Tue, Mar 17, 2009 at 12:56 PM, Timothy Mason
<millionsofbillions@gmail.com> wrote:
> Dear all,
>
> I'm trying to do phonon calculations as was done in the second response
> function tutorial.
> My calculation seems to get bogged down in the D/DK non-scf calculation.
> tolwfrs is set to 1.0d-22 and the band residuals in the log file seem to be
> compliant with this except for the upper 2 bands....but I thought nbdbuffer
> should be automatically set to 2 and take care of this.
>
> so why does the calculation not declare convergence?   I've posting the
> input file and the band residuals.   am I looking at the right this to
> determine if convergence should be reached?   thankyou.
>
>
> ndtset 10
>
> ########### data set 1 ground state calculation########
>
> getwfk1 0        # cancel default
> kptopt1 1        # automatic generation of K points
> nqpt1   0        # turn off phonons for GS calculation
> rfphon1 0
> tolvrs1  1.0d-18  # rigid SCF stopping criterion for ground state
> iscf1    7   #scf algorithm for ground state, may set to common
>
>
>
> ####    qvectors for all datasets
>
> nqpt 1   #  one qpt for each data set
>
> qpt2   0.00000000E+00 0.00000000E+00 0.00000000E+00
> qpt3   0.00000000E+00 0.00000000E+00 0.00000000E+00
> qpt4   2.50000000E-01 0.00000000E+00 0.00000000E+00
> qpt5   5.00000000E-01 0.00000000E+00 0.00000000E+00
> qpt6   2.50000000E-01 2.50000000E-01 0.00000000E+00
> qpt7   5.00000000E-01 2.50000000E-01 0.00000000E+00
> qpt8  -2.50000000E-01 2.50000000E-01 0.00000000E+00
> qpt9   5.00000000E-01 5.00000000E-01 0.00000000E+00
> qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-01
>
> #######  data set 2 : calculation of d/dk wave function ######
>
>
> iscf2 -3
> kptopt2 2
> rfphon2 0
> rfelfd2 2
> tolvrs2 0.0
> tolwfr2 1.0d-22
> nband 22
>
> #####  data set 3:  Reponse function calcultation of Q=0 phonons and
> electric field part #####
>
> getddk3 2
> kptopt3 2
> rfelfd3 3
>
>
> ## Finite-wave-vector phonon calculations (default for all datasets)  ####
>
> getwfk 1
> kptopt 3
> rfphon 1
> rfatpol 1 24
> rfdir 1 1 1
> tolvrs 1.0d-8
>
> #################################
> # common input variables
>
> chkprim 0 ###  to allow for non primitive vectors
>
> acell 3*1 angstrom
>
> rprim
>
> 4.98295731 0.00000000 0.00000000
> 0.00000000 4.98295731 0.00000000
> 0.00000000 0.00000000 11.08035583
>
> xred
>
> 0.264543360000 0.607298320000 0.044088580000
> 0.142701680000 0.514543360000 0.294088580000
> 0.735456640000 0.892701680000 0.044088580000
> 0.857298320000 0.985456640000 0.294088580000
> 0.735456640000 0.392701680000 0.955911420000
> 0.857298320000 0.485456640000 0.705911420000
> 0.264543360000 0.107298320000 0.955911420000
> 0.142701680000 0.014543360000 0.705911420000
> 0.764543360000 0.107298320000 0.544088580000
> 0.642701680000 0.014543360000 0.794088580000
> 0.235456640000 0.392701680000 0.544088580000
> 0.357298320000 0.485456640000 0.794088580000
> 0.235456640000 0.892701680000 0.455911420000
> 0.357298320000 0.985456640000 0.205911420000
> 0.764543360000 0.607298320000 0.455911420000
> 0.642701680000 0.514543360000 0.205911420000
> 0.000000000000 0.250000000000 0.125000000000
> 0.500000000000 0.250000000000 0.375000000000
> 0.000000000000 0.750000000000 0.875000000000
> 0.500000000000 0.750000000000 0.625000000000
> 0.000000000000 0.250000000000 0.625000000000
> 0.500000000000 0.250000000000 0.875000000000
> 0.000000000000 0.750000000000 0.375000000000
> 0.500000000000 0.750000000000 0.125000000000
>
>
>
> ntypat    3
> znucl   1  11  13
>
> natom   24
> typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3
>
>
> #Definition of planewaves and kpoints
> ecut 20
>
> ngkpt 4 4 4
> nshiftk 4
> shiftk 0.5 0.5 0.5
>        0.5 0.0 0.0
>        0.0 0.5 0.0
>        0.0 0.0 0.5
>
>
> #Definition of scf procedure
> nstep 200
>
> #optimization parameters
>
>
> #occupation number
> occopt 1
>
>
>
>
>  Non-SCF iterations; k pt #    1  k= -0.12500 -0.25000  0.00000  band
> residuals:
> 27671   1.90E-23  9.76E-23  4.38E-23  9.80E-23  2.09E-23  3.57E-23
> 9.86E-23  1.86E-23
> 27672   6.66E-23  5.10E-23  3.02E-23  7.25E-23  2.68E-23  1.45E-23
> 6.27E-23  2.19E-23
> 27673   5.13E-23  2.71E-23  5.74E-23  5.11E-23  3.49E-23  5.44E-23
> 27674
> 27675  Non-SCF iterations; k pt #    2  k= -0.25000 -0.12500  0.00000  band
> residuals:
> 27676   3.88E-23  5.17E-23  4.16E-23  4.66E-23  9.17E-23  3.62E-23
> 5.56E-23  1.40E-23
> 27677   7.04E-23  7.34E-23  5.95E-23  7.03E-23  7.43E-23  3.25E-23
> 4.98E-23  2.62E-23
> 27678   4.37E-23  4.27E-23  8.72E-23  6.33E-23  7.64E-23  5.91E-23
> 27679
> 27680  Non-SCF iterations; k pt #    3  k= -0.12500 -0.12500  0.12500  band
> residuals:
> 27681   3.00E-23  4.05E-23  6.56E-23  8.92E-23  6.82E-23  5.55E-23
> 6.85E-23  9.43E-23
> 27682   3.65E-23  2.16E-23  1.85E-23  8.50E-23  4.18E-23  6.00E-23
> 8.21E-23  7.09E-23
> 27683   8.30E-23  3.79E-23  9.51E-23  3.87E-23  3.41E-23  6.42E-09
> 27684
> 27685  Non-SCF iterations; k pt #    4  k= -0.12500  0.50000  0.00000  band
> residuals:
> 27686   4.31E-23  4.34E-23  4.06E-23  6.53E-23  5.51E-23  3.51E-23
> 1.85E-23  2.57E-23
> 27687   8.38E-23  8.01E-23  1.04E-23  4.13E-23  8.43E-23  2.85E-23
> 2.50E-23  3.45E-23
> 27688   9.49E-23  5.33E-23  1.73E-23  6.61E-23  3.99E-23  5.91E-23
> 27689
> 27690  Non-SCF iterations; k pt #    5  k= -0.25000 -0.37500  0.00000  band
> residuals:
> 27691   5.93E-23  4.51E-23  6.69E-23  1.44E-23  8.13E-23  4.86E-23
> 9.42E-23  3.72E-23
> 27692   3.85E-23  6.84E-23  5.83E-23  9.26E-23  1.57E-23  4.31E-23
> 7.81E-23  1.71E-23
> 27693   2.37E-23  5.25E-23  3.77E-23  4.08E-23  6.30E-23  9.72E-15
> 27694
> 27695  Non-SCF iterations; k pt #    6  k= -0.12500 -0.37500  0.12500  band
> residuals:
> 27696   4.37E-23  8.19E-23  5.09E-23  4.71E-23  4.59E-23  3.70E-23
> 5.04E-23  3.29E-23
> 27697   9.90E-23  3.67E-23  4.43E-23  2.64E-23  6.06E-23  5.59E-23
> 4.46E-23  2.85E-23
> 27698   8.37E-23  5.52E-23  6.27E-23  3.29E-23  5.87E-23  1.50E-21
> 27699
> 27700  Non-SCF iterations; k pt #    7  k= -0.37500 -0.25000  0.00000  band
> residuals:
> 27701   4.45E-23  4.30E-23  7.09E-23  3.57E-23  8.14E-23  8.14E-23
> 1.75E-23  5.57E-23
> 27702   1.29E-23  2.81E-23  2.23E-23  4.81E-23  9.96E-23  4.85E-23
> 9.15E-23  4.56E-23
> 27703   6.65E-23  5.55E-23  4.43E-23  9.47E-23  8.35E-17  5.42E-07
> 27704
> 27705  Non-SCF iterations; k pt #    8  k= -0.25000 -0.25000  0.12500  band
> residuals:
> 27706   4.92E-23  8.76E-23  3.59E-23  1.53E-23  2.43E-23  2.71E-23
> 8.37E-23  3.42E-23
> 27707   8.38E-23  8.30E-23  9.05E-23  5.55E-23  5.77E-23  5.67E-23
> 5.31E-23  2.90E-23
> 27708   2.28E-23  7.33E-23  5.79E-23  8.29E-23  6.09E-23  1.83E-10
> 27709
> 27710  Non-SCF iterations; k pt #    9  k= -0.12500 -0.25000  0.25000  band
> residuals:
> 27711   4.02E-23  7.11E-23  9.98E-23  6.77E-23  3.76E-23  7.92E-23
> 9.97E-23  2.65E-23
> 27712   2.29E-23  4.74E-23  5.59E-23  5.40E-23  7.49E-23  1.35E-23
> 3.18E-23  8.97E-23
> 27713   1.31E-23  7.45E-23  7.90E-23  4.93E-23  5.96E-23  9.63E-23
>
>  Non-SCF iterations; k pt #   10  k=  0.50000 -0.12500  0.00000  band
> residuals:
> 27716   4.70E-23  5.34E-23  2.91E-23  3.75E-23  3.72E-23  2.02E-23
> 1.43E-23  4.05E-23
> 27717   3.88E-23  5.04E-23  7.32E-23  9.34E-24  2.35E-23  8.90E-23
> 4.48E-23  1.56E-23
> 27718   8.81E-23  8.75E-23  3.90E-23  9.33E-23  4.57E-23  8.94E-23
> 27719
> 27720  Non-SCF iterations; k pt #   11  k= -0.37500 -0.12500  0.12500  band
> residuals:
> 27721   6.87E-23  2.18E-23  4.74E-23  2.34E-23  4.29E-23  3.36E-23
> 4.73E-23  2.88E-23
> 27722   9.16E-23  7.80E-23  5.87E-23  1.70E-23  2.48E-23  1.63E-23
> 3.89E-23  5.59E-23
> 27723   8.25E-23  3.47E-23  7.00E-23  1.99E-23  5.38E-23  7.06E-23
> 27724
> 27725  Non-SCF iterations; k pt #   12  k= -0.25000 -0.12500  0.25000  band
> residuals:
> 27726   8.95E-23  7.48E-23  2.55E-23  1.36E-23  7.36E-23  7.39E-23
> 3.54E-23  7.56E-23
> 27727   3.27E-23  2.54E-23  2.60E-23  6.19E-23  4.50E-23  3.97E-23
> 8.59E-23  2.96E-23
> 27728   3.00E-23  3.34E-23  5.64E-23  5.78E-23  3.85E-23  1.53E-15
> 27729
> 27730  Non-SCF iterations; k pt #   13  k= -0.12500 -0.12500  0.37500  band
> residuals:
> 27731   4.18E-23  8.06E-23  1.51E-23  5.31E-23  5.68E-23  9.72E-23
> 3.72E-23  1.90E-23
> 27732   9.01E-23  8.67E-23  7.34E-23  3.41E-23  7.99E-23  2.06E-23
> 9.04E-23  1.66E-23
> 27733   5.44E-23  3.20E-23  4.91E-23  4.81E-23  3.85E-23  6.21E-23
> 27734
> 27735  Non-SCF iterations; k pt #   14  k= -0.12500  0.25000  0.00000  band
> residuals:
> 27736   4.63E-23  3.33E-23  4.07E-23  2.27E-23  2.91E-23  4.88E-23
> 9.39E-23  3.49E-23
> 27737   4.43E-23  3.83E-23  1.90E-23  5.88E-23  3.50E-23  2.48E-23
> 2.32E-23  8.81E-23
> 27738   4.61E-23  6.15E-23  9.29E-23  4.42E-23  6.92E-23  7.28E-23
> 27739
> 27740  Non-SCF iterations; k pt #   15  k= -0.25000  0.37500  0.00000  band
> residuals:
> 27741   8.14E-23  3.73E-23  2.80E-23  3.57E-23  7.15E-23  3.04E-23
> 5.05E-23  4.85E-23
> 27742   2.97E-23  3.80E-23  6.96E-23  6.29E-23  8.65E-23  2.45E-23
> 7.74E-23  8.60E-23
> 27743   8.95E-23  7.88E-23  2.36E-23  9.52E-23  6.88E-17  1.04E-07
> 27744
> 27745  Non-SCF iterations; k pt #   16  k= -0.12500  0.37500  0.12500  band
> residuals:
> 27746   7.58E-23  5.23E-23  9.07E-23  4.26E-23  5.38E-23  3.59E-23
> 2.41E-23  2.09E-23
> 27747   5.56E-23  3.43E-23  2.79E-23  5.13E-23  3.53E-23  2.53E-23
> 2.44E-23  1.25E-23
> 27748   4.82E-23  4.27E-23  1.94E-23  5.85E-23  6.44E-23  3.80E-23
> 27749
> 27750  Non-SCF iterations; k pt #   17  k= -0.37500  0.50000  0.00000  band
> residuals:
> 27751   2.03E-23  3.32E-23  7.47E-23  2.62E-23  5.01E-23  3.30E-23
> 5.24E-23  2.36E-23
> 27752   2.39E-23  6.60E-23  3.61E-23  1.81E-23  3.68E-23  7.19E-23
> 4.76E-23  2.02E-23
> 27753   5.45E-23  7.10E-23  2.80E-23  8.47E-23  1.50E-21  1.67E-08
> 27754
> 27755  Non-SCF iterations; k pt #   18  k= -0.25000  0.50000  0.12500  band
> residuals:
> 27756   3.11E-23  7.17E-23  1.48E-23  2.71E-23  2.20E-23  5.29E-23
> 6.95E-23  2.22E-23
> 27757   2.86E-23  8.63E-23  1.49E-23  1.84E-23  2.86E-23  3.43E-23
> 4.26E-23  3.12E-23
> 27758   4.17E-23  9.43E-23  4.57E-23  6.12E-23  6.85E-23  4.22E-04
>  Non-SCF iterations; k pt #   19  k= -0.12500  0.50000  0.25000  band
> residuals:
> 27761   7.13E-23  6.99E-23  9.08E-23  3.06E-23  9.19E-23  3.56E-23
> 2.82E-23  1.73E-23
> 27762   2.20E-23  9.63E-23  3.03E-23  3.66E-23  2.33E-23  3.98E-23
> 4.66E-23  6.48E-23
> 27763   4.27E-23  7.52E-23  8.85E-23  7.05E-23  8.93E-23  7.76E-23
> 27764
> 27765  Non-SCF iterations; k pt #   20  k=  0.50000 -0.37500  0.00000  band
> residuals:
> 27766   2.80E-23  1.47E-23  6.16E-23  4.21E-23  2.81E-23  5.88E-23
> 2.42E-23  1.98E-23
> 27767   1.54E-23  5.76E-23  3.05E-23  2.90E-23  7.28E-23  6.20E-23
> 4.98E-23  3.14E-23
> 27768   8.19E-23  4.67E-23  9.20E-23  2.39E-23  8.16E-23  3.19E-06
> 27769
> 27770  Non-SCF iterations; k pt #   21  k= -0.37500 -0.37500  0.12500  band
> residuals:
> 27771   3.03E-23  9.76E-23  6.55E-23  9.67E-23  6.41E-23  3.02E-23
> 1.97E-23  1.77E-23
> 27772   4.51E-23  9.69E-23  2.65E-23  7.88E-23  2.85E-23  3.08E-23
> 2.79E-23  7.39E-23
> 27773   2.46E-23  5.68E-23  1.91E-23  4.29E-23  2.31E-23  2.71E-17
> 27774
> 27775  Non-SCF iterations; k pt #   22  k= -0.25000 -0.37500  0.25000  band
> residuals:
> 27776   9.56E-23  6.29E-23  3.97E-23  1.92E-23  8.43E-23  7.49E-23
> 5.27E-23  4.13E-23
> 27777   3.22E-23  2.77E-23  2.90E-23  5.33E-23  1.45E-23  5.53E-23
> 5.51E-23  8.72E-23
> 27778   8.33E-23  5.86E-23  4.42E-23  7.77E-23  1.06E-20  2.33E-14
> 27779
> 27780  Non-SCF iterations; k pt #   23  k= -0.12500 -0.37500  0.37500  band
> residuals:
> 27781   6.08E-23  8.31E-23  5.55E-23  3.17E-23  4.59E-23  3.19E-23
> 5.30E-23  1.99E-23
> 27782   3.75E-23  3.28E-23  3.05E-23  2.32E-23  1.95E-23  3.34E-23
> 5.15E-23  5.59E-23
> 27783   8.72E-23  6.18E-23  4.72E-23  3.87E-23  4.82E-23  5.65E-23
> 27784
> 27785  Non-SCF iterations; k pt #   24  k=  0.37500 -0.25000  0.00000  band
> residuals:
> 27786   2.26E-23  3.21E-23  2.45E-23  4.20E-23  8.82E-23  3.20E-23
> 5.19E-23  2.49E-23
> 27787   2.04E-23  1.56E-23  1.84E-23  3.11E-23  4.17E-23  1.04E-23
> 1.49E-23  6.60E-23
> 27788   7.11E-23  6.89E-23  6.74E-23  5.63E-23  8.90E-23  3.31E-15
> 27789
> 27790  Non-SCF iterations; k pt #   25  k=  0.50000 -0.25000  0.12500  band
> residuals:
> 27791   5.00E-23  6.54E-23  2.71E-23  4.19E-23  2.98E-23  7.48E-23
> 2.17E-23  1.91E-23
> 27792   2.51E-23  2.23E-23  3.91E-23  8.88E-23  5.71E-23  7.63E-23
> 7.60E-23  3.13E-23
> 27793   3.09E-23  7.15E-23  4.84E-23  3.91E-23  7.83E-23  3.55E-04
> 27794
> 27795  Non-SCF iterations; k pt #   26  k= -0.37500 -0.25000  0.25000  band
> residuals:
> 27796   8.73E-23  4.84E-23  6.17E-23  2.44E-23  5.98E-23  2.50E-23
> 5.09E-23  2.87E-23
> 27797   1.33E-23  7.39E-23  3.26E-23  2.05E-23  5.50E-23  4.02E-23
> 3.06E-23  8.39E-23
> 27798   9.23E-23  4.38E-23  2.28E-23  7.85E-23  6.01E-23  7.77E-23
> 27799
>
>
>
>



-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca