Re: [Pw_forum] wrong number of symmetries!

2016-10-15 Thread Li Mingkai 
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 0.00
0.00 -6.930132 -2.310044
2.310044 0.00 -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 0.625 0.625 0.625
  O 0.642857142857143 0.785714285714286 0.071428571428571
  Zn 0.053571428571429 0.482142857142857 0.339285714285714
  O 0.500 0.500 0.500
  Zn 0.910714285714286 0.196428571428571 0.767857142857143
  O 1.000 1.000 1.000
  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 0.125 0.125 0.125
  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 
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"  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"  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
>>> Pw_forum@pwscf.org
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>>>
>>
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-- 
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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Re: [Pw_forum] wrong number of symmetries!

2016-10-15 Thread Paolo Giannozzi 
(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"  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"  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
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
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Re: [Pw_forum] wrong number of symmetries!

2016-10-15 Thread Paolo Giannozzi 
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"  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
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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Re: [Pw_forum] wrong number of symmetries!

2016-10-15 Thread Amer Hamzaoui 
Dear Li MingkaiThe practical solution for your problem is to set verbosity = 
'high' in your control card, change ibrav to "1", ignore CELL_PARAMETERS card, 
then do your calculation.look at the head of your output file, then copy and 
paste the new  CELL_PARAMETERS and atomic positions for ibrav=0 and redo your 
calculation.

===Amer Hamzaoui hamzaouiamer@yahoo.frDepartement of 
physicsUFAS Algeria===
 

Le Samedi 15 octobre 2016 0h30, Li Mingkai  a écrit :
 

 Sorry. I forgot the input file.
Mingkai Li
On Sat, Oct 15, 2016 at 7:27 AM, Li Mingkai  wrote:

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 EngineeringHubei UniversityWuhan, Hubei 
ProvinceP. R. China
== =




-- 
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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Re: [Pw_forum] wrong number of symmetries!

2016-10-14 Thread Li Mingkai 
Sorry. I forgot the input file.

Mingkai Li

On Sat, Oct 15, 2016 at 7:27 AM, Li Mingkai  wrote:

> 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
> ===
>



-- 
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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[Pw_forum] wrong number of symmetries!

2016-10-14 Thread Li Mingkai 
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
===
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