The ABINIT Users Mailing List ( CLOSED )

[Aaron <nkleof@gmail.com>]

Thanks to iori and Matteo. Yes, I am doing spin calculation using
parallel cluster. Now I will try the patch and abinit 5.7.4

Best regards,
Aaron

On 4/16/09, iori@theory.polytechnique.fr <iori@theory.polytechnique.fr> wrote:
> i'm not so sure...i've already found something similar..anyway
>
> are you trying to compute this in parallel?
> could it be this "abinit guys"?
> the combination between the spin polarization and the parallel ?
> in the 5.6.x version i wasnt able to generate the kss in parallel for a
> spin polarized calculation using the usual procedure, dataset 1 for the
> density, dataset 2 for the kss creation.
> now in the 5.7.3 i still dont know.
>
> what do you say?
>
> ciau!
> federico iori
>
>
>> Dear abinit developers and users:
>>
>>     A error message kept showing up in my gw calculation, and it says:
>> -------------------------------------------------------------------------
>>  Opening file for KS structure output: gw_rougho_DS2_KSS
>>  number of Gamma centered plane waves        3261
>>  number of Gamma centered shells    354
>>  number of bands   3261
>>  maximum angular momentum components   4
>>  number of symmetry operations       6 (without inversion)
>>    *   g( 1)=  0  0  0
>>    *   g( 2)= -2 -2 -2
>>    *   g( 3)=  2  2  2
>>    *   g( 4)= -2  0  0
>>    *   g( 5)=  2  0  0
>>    *   g( 6)=  0  2  0
>>    *   g( 7)=  0 -2  0
>>    *   g( 8)=  0  0 -2
>>    *   g(3255)= 22 28 24
>>    *   g(3256)= 28 22 24
>>    *   g(3257)=-28-22-24
>>    *   g(3258)=-24-22-28
>>    *   g(3259)= 24 22 28
>>    *   g(3260)= 22 24 28
>>    *   g(3261)=-22-24-28
>> -P-0000
>> -P-0000  k-point   1   SPIN UP:
>>
>>  outkss: BUG -
>>   The set of g vectors is inconsistent ! Check source.
>>   Program does not stop but _KSS file will not be created...
>>   Action : contact ABINIT group.
>> ------------------------------------------------------------
>>   The system is AFII type NiO, and the job is to roughly generate KSS
>> file.
>> That is to say, the job includes two dataset. One is usual scf, another is
>> screening. I planned to do convergence study after this job and finally
>> compute
>> gw energy. The input file for this job is listed below. I hope someone
>> could
>> give me some advices.
>> ------------------------------------------------------------
>> ndtset        3
>>
>> # Dataset1: usual self-consistent ground-state calculation
>> # Definition of the k-point grid
>> kptopt1    1
>> nkpt1         570
>> ngkpt1        18 18 18
>> nshiftk1   1
>> shiftk1   0.5 0.5 0.5
>>
>> # Definition of the SCF procedure
>> toldfe1  1.0d-8
>> prtden1  1   # Print out density
>>
>> # Dataset2: calculation of kss file
>> # Definition of k-points
>> kptopt2  0           # K-points will be provided
>> nkpt2         1              # Take only 1 k-point:
>> kpt2  0.0  0.0  0.0  # the Gamma point
>> istwfk2  1           # Option needed for special k-points like Gamma
>> # Definition of the SCF procedure
>> iscf2         -2             # Non self-consistent calculation
>> getden2  -1          # Read previous density file
>> tolwfr2  1.0d-10      # Still get it converged
>> nband2        17
>>
>> # Definition of parameters for the calculation of the kss file
>> nbandkss2 -1     # Number of bands in KSS file (the maximum possible)
>>
>> # Dataset3: Calculation of the screening (epsilon^-1 matrix)
>> optdriver3  3
>> getkss3     -1
>> nband3           25
>> ecutwfn3    6
>> ecuteps3    7
>> ppmfrq3    16.7 eV
>>
>> #definition of the unit cell
>> acell         9.7351316228E+00  9.7351316228E+00  9.7351316228E+00 Bohr
>> rprim         8.1659649670E-01  4.0814835635E-01  4.0814835635E-01
>>       4.0814835635E-01  8.1659649670E-01  4.0814835635E-01
>>       4.0814835635E-01  4.0814835635E-01  8.1659649670E-01
>>
>> #definition of the atom types
>> ntypat       2
>> znucl 28 8
>> natom 4        # There are four atoms
>> typat  2*1 2*2
>> xred 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>>      5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
>>      2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
>>      7.5000000000E-01  7.5000000000E-01  7.5000000000E-01
>> nsppol              2
>> spinat         0.0000000000E+00  0.0000000000E+00 -2.0000000000E+00
>>        0.0000000000E+00  0.0000000000E+00  2.0000000000E+00
>>        0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>>        0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>> ecut 42
>> # Use only symmorphic operations
>> symmorphi 0
>>
>> nstep 100
>> diemac 4.0
>> -------------------------------------------------------
>>
>> Best regards,
>> Aaron
>>
>
>
>

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