Actually, it's working after using ibrav=14 and a,b,c and cosab, cosac, cosbc. I just don't understand what happens. All vectors look good and just some atoms' position are perturbated. Is it supposed not to check the symmetry when I use nosym and nosym_vec?
CELL_PARAMETERS alat 6.930132 -2.310044 0.000000 0.000000 -6.930132 -2.310044 2.310044 0.000000 -6.930132 ATOMIC_SPECIES O 16 o_pbe_v1.2.uspp.F.UPF Zn 65.38 zn_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS crystal O 0.214285714285714 0.928571428571429 0.357142857142857 Zn 0.625000000000000 0.625000000000000 0.625000000000000 O 0.642857142857143 0.785714285714286 0.071428571428571 Zn 0.053571428571429 0.482142857142857 0.339285714285714 O 0.500000000000000 0.500000000000000 0.500000000000000 Zn 0.910714285714286 0.196428571428571 0.767857142857143 O 1.000000000000000 1.000000000000000 1.000000000000000 Zn 0.410714285714286 0.696428571428572 0.267857142857143 O 0.428571428571429 0.857142857142857 0.714285714285714 Zn 0.839285714285714 0.553571428571429 0.982142857142857 O 0.857142857142857 0.714285714285715 0.428571428571428 Zn 0.267857142857143 0.410714285714286 0.696428571428571 O 0.285714285714286 0.571428571428572 0.142857142857143 Zn 0.696428571428572 0.267857142857143 0.410714285714286 O 0.714285714285714 0.428571428571429 0.857142857142857 Zn 0.125000000000000 0.125000000000000 0.125000000000000 O 0.142857142857143 0.285714285714286 0.571428571428572 Zn 0.553571428571429 0.982142857142857 0.839285714285714 O 0.571428571428571 0.142857142857143 0.285714285714286 Zn 0.982142857142857 0.839285714285715 0.553571428571428 O 0.071428571428571 0.642857142857142 0.785714285714286 Zn 0.482142857142857 0.339285714285714 0.053571428571429 O 0.928571428571429 0.357142857142857 0.214285714285714 Zn 0.339285714285714 0.053571428571429 0.482142857142857 O 0.357142857142857 0.214285714285714 0.928571428571429 Zn 0.767857142857143 0.910714285714285 0.196428571428572 O 0.794990546871463 0.068336484376179 0.615028359385610 Zn 0.196428571428572 0.767857142857143 0.910714285714286 Mingkai Li On Sat, Oct 15, 2016 at 5:17 PM, Paolo Giannozzi <[email protected]> wrote: > (I was referring to symmetries of the lattice alone, not symmetries of the > crystal; if you are sure that the crystal has no symmetries, commenting out > the check should do the job) > > Il 15/ott/2016 11:13 AM, "Paolo Giannozzi" <[email protected]> ha > scritto: > >> In order to find symmetries, the code uses a threshold to decide if a >> rotated vector is the same as the original one. It may sometimes happen >> that some "quasi-symmetries" are recognized as symmetries, some are not, >> leading to a "symmetry group" that is not a group. This is likely what >> happened in your case. Paolo >> >> Il 15/ott/2016 01:27 AM, "Li Mingkai" <[email protected]> ha scritto: >> >>> I tried to do the scf calculation on a perturbated cell. I used >>> "CELL_PARAMETERS alat" to specify vector. However, I got an error. >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> %%%%%%%%%%%%%%%%%%% >>> Error in routine set_sym_bl (3): >>> wrong number of symmetries! Use standard orientations for axis >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> %%%%%%%%%%%%%%%%%%% >>> >>> Since the cell is perturbated, there is no symmetry on it and space >>> group should be P1. But it seemed that the pw.x tried to find some symmetry >>> and got wrong number of symmetries. I tried nosym, nosym_vec, no_inv. >>> Nothing works. I tried old version down to 5.0, which worked. After version >>> 5.1, the error emergied. Of course, I tried to use celldm(1)~(6). It works >>> well for all version. Since this input file is generated by a script >>> automatically. I don't tend to modify the script a lot and try to figure >>> out what happened before change everything. >>> >>> -- >>> Mingkai Li >>> ======================================================= >>> School of Material Science and Engineering >>> Hubei University >>> Wuhan, Hubei Province >>> P. R. China >>> ======================================================= >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mingkai Li ======================================================= Quantum-functional Semiconductor Research Center(QSRC) Dongguk Univeristy, 3-26 Pil-dong, Joong-gu, Seoul 100-715, Korea Tel:(+82)-2-2260-3688 Fax:(+82)-2-2260-3945 =======================================================
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