Re: [Pw_forum] QE installation with OpenMPI

[Amer Hamzaoui]

Dear Aldo
Try this
./configure  --enable-parallel MPIF90=mpiifort --with-scalapack=intel
--
Amer HAMZAOUI Departement of physics UFAS1 - ALGERIA
-- 

Le Mardi 24 janvier 2017 17h28, Aldo Ugolotti <a.ugolo...@campus.unimib.it> 
a écrit :
 

 Dear QE users,

I am trying to install QE on a parallel machine; I have already compiled 
the OpenMPI(v 2.0.1) library and tested it with some simple codes 
without problems. When I compile QE by this command:

./configure FC=mpifort F77=mpifort CC=mpicc

I get this warning message:

checking version of mpif90... gfortran gcc version 5.4.0 20160609 
(Ubuntu 5.4.0-6ubuntu1~16.04.4)
configure: WARNING: parallel compiler mpif90 uses gfortran, but serial 
compiler mpifort was detected
configure: WARNING: assuming F90=gfortran, discarding mpifort

and QE has problems in running in parallelization.

If I don't specify the compilers' flags I find no warning but I still 
have the same parallelization issue, that means that the calculation in 
not starting on the host (I can only see an orted process) and I have an 
mpirun process on the master.

Can you help me in solving this puzzle?

Thanks in advance,

-- 
Aldo Ugolotti

Department of Materials Science,
University of Milano-Bicocca,
U5, Via R. Cozzi 55,
20125 Milano, Italy.

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Re: [Pw_forum] problem about inputfile

[Amer Hamzaoui]

Dear Nasim
you wrote "ATOMIC POSITIONS" the wrong way.
 
**Department of physics ufas Algeria

**   

 Le Dimanche 1 janvier 2017 16h30, Ari P Seitsonen  a 
écrit :
 

 
Dear Nasim,

  Spelling of 'POSITIONS' maybe...?

    Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sun, 1 Jan 2017, Nasim Ha wrote:

> I want run pw.x but it stopped with this eroor :    Error in routine
> read_cards_pw (1):
>    atomic position info missing
> I insert inputfile.
> -- 
> N.H.Jazi
> PhD student of Physics.
> Physics Department,Central Tehran Branch,Islamic Azad
> University,Tehran,88074907,Iran.
>
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Re: [Pw_forum] ev.x issue on recent QE release

[Amer Hamzaoui]

Dear Dr.K.C.Bhamu
'hex' and 'noncubic' are the same for ev.xyou have this error because you write 
'noncubic' like this "non cubic"
====
Amer Hamzaoui
Department of physics - UFAS - Algeria
 

Le Lundi 31 octobre 2016 21h43, Paolo Giannozzi <p.gianno...@gmail.com> a 
écrit :
 

 If you do not figure out how to modify your version of ev.f90, just get a more 
recent version of it (the fix dates back to Jan. 2015). The attached one is the 
current version
On Sun, Oct 30, 2016 at 3:03 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote:

Dear QE Community members,

I am facing an issue in ev.x command, see below;

laptop/new:~/Espresso_test/PbO $ ev.x
 Lattice parameter or Volume are in (au, Ang) > au
 Enter type of bravais lattice (fcc, bcc, sc, noncubic) > noncubic
 ev: unexpected lattice non     
    >>> how to overcome this problem?
laptop/new:~/Espresso_test/PbO $

I found a link to solve it but it contains very short description.  please help 
me.

http://www.qe-forge.org/gf/pro ject/q-e/tracker/?action=Track 
erItemEdit_item_id=162

One of my colleague have different option. In his version he has "hex" option 
instead of nocubic.

Waiting for our kind response

Kind regards

K. C. Bhamu
Department of Physics
Goa University, Goa-403 206
India



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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222


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Re: [Pw_forum] vc-relax

[Amer Hamzaoui]

this problem is related to 'vdW-DF'
your kernel table should be generated with a larger number of radial points.

Amer Hamzaoui
Department of physics - UFAS - Algeria
 

Le Lundi 17 octobre 2016 7h21, Aa Bb <dihi6...@gmail.com> a écrit :
 

 dear all
I am trying to do vc-relax calculations but i got this error.

    task #        2
    from interpolate kernel : error #        1
    k value requested is out of range


input file is listed below

 
                calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                etot_conv_thr = 1.0E-6  ,
              forc_conv_thr = 1.0D-6 ,
              outdir=    '/home/mahdi/Desktop/esp/vdw/out',
              pseudo_dir = '/home/mahdi/Desktop/esp/vdw/ps',
                tprnfor  = .true.
                tstress = .true.
/
 
                      ibrav = 4,
                      celldm(1) = 9.459 ,
                      celldm(3) = 3.99 ,
                        nbnd = 40,
                      nat = 14,
                      ntyp = 2,
                    ecutwfc = 70,
                    ecutrho = 700 ,

    input_dft          = 'vdW-DF'

/
 
                  conv_thr = 1.D-6 ,
/

                ion_dynamics= 'bfgs',

/
/
 
  cell_dynamics = 'bfgs' ,
  cell_factor = 5,
 /
ATOMIC_SPECIES


C    12.0107    C.pbe-hgh.UPF,
N    14.00674  N.pbe-hgh.UPF,
ATOMIC_POSITIONS (angstrom)

C      2.5028  0.0    7.5
N      1.2514  0.7225  7.5
N      3.7542  0.7225  7.5
C      1.2514  2.1675  7.5
N      0.0      2.89    7.5
N      2.5028  2.89    7.5
C      3.7542  2.1675  7.5
C      2.5028  1.4449  4.24
N      1.2514  2.1674  4.24
N      3.7542  2.1674  4.24
C      1.2514  3.6123  4.24
N      0.0      4.3349  4.24
N      2.5028  4.3349  4.24
C      3.7542  3.6123  4.24
K_POINTS {automatic}
5 5 2  0  0  0


It would be really helpful to me if I could get some help in this issue



Thanks and Regards,
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Re: [Pw_forum] wrong number of symmetries!

[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 <mingka...@gmail.com> a écrit :
 

 Sorry. I forgot the input file.
Mingkai Li
On Sat, Oct 15, 2016 at 7:27 AM, Li Mingkai <mingka...@gmail.com> 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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