[Pw_forum] rhombohedral lattice wih R3c and R-3c: optimization

[Yue-Wen Fang]

Dear colleagues,

I want to calculate Volume-Energy data for R3c and R-3c BiFeO3,
respectively.

I started from a paraelectric R-3c BFO, after conducting ‘relax' with
constraining in different volumes (Bi and Fe atomic positions are fixed at
highly symmytrical points in each case), I find that at some volumes, the
symmetry of the structure is decreaed to R3c. In addition, for the similar
calculations starting from a ferroelectric R3c BFO, some structures become
R3 aftere realx calculations are done.

But, in order to get the V-E data, I think we must fix the space group
throughout the relax calculations. Is there any method which  can be used
to solve this problem?

Many thanks
Fang
-- 

Yue-Wen FANG, PhD student
East China Normal University , China
Japan Fine Ceramics Center, Japan
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Re: [Pw_forum] Unable to Successfully Install Parallel Version of QE on Windows

[Axel Kohlmeyer]

On Tue, May 31, 2016 at 10:32 PM, Suchit  wrote:
> Dear All,
>
> I would like to get parallel version of the QE code working on Windows. I
> first installed MPICH2 and integrated it into my system by following the
> instructions in the document "QE-on-Windows.pdf," available in the QE
> download page among the QE-5.3.0 related files. After installing MPICH2, I
> installed "qe-5.3.0-64bit-mpich2.exe." Despite following the instructions in
> the mentioned PDF file, it seems the QE installer is unable to detect the
> presence of a parallel environment and only downloads the serial version of
> the code. I just wanted to check if other researchers have successfully
> installed the parallel version of QE for Windows and whether you could share
> tips for successfully installing it?

the installer doesn't download anything and it doesn't try to detect
anything. the parallel version simply will not work without the mpich
package installed.
how did you determine that the version you have installed is the serial version?

axel.

>
> Thank you.
>
> With Best Regards,
> --Suchit
>
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Dr. Axel Kohlmeyer  akohl...@gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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Re: [Pw_forum] Wrong Symmetry

[Manu Hegde]

Hi Paolo,

Thank you very much!. Now it is working without an error!. I got it.


Regards,
Manu

University of Waterloo

On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi 
wrote:

> >> O1  x y z
> >> (in newer versions, O1 48f x y z)
>
> *** IN NEWER VERSIONS ***. Your version is not new.
> --
> 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] Wrong Symmetry

[Paolo Giannozzi]

>> O1  x y z
>> (in newer versions, O1 48f x y z)

*** IN NEWER VERSIONS ***. Your version is not new.
-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Wrong Symmetry

[Manu Hegde]

Hi Paolo,

Thank you very much. Here is my new input and it gives me following error,
 
 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  outdir = '/home/user/espresso-5.3.0/ino/' ,
  pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
  prefix = 'inouc' ,
   verbosity = 'high' ,
 /
 

   A = 10.117,
   space_group = 206
 nat = 3,
ntyp = 3,
 ecutwfc = 30,
 /
 
conv_thr = 1.D-8,
 /

ATOMIC_SPECIES
   In1  114.81800  In.pbe-d-rrkjus.UPF
   In2  114.81800  In.pbe-d-rrkjus.UPF
O1   15.99900  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
   In1  8b
   In2  24d 0.467
O1  48f   0.391   0.154   0.382
K_POINTS automatic
  2 2 2   0 0 0
 Output error,


 %%
 task # 2
 from read_cards : error # 1
 wrong number of columns in ATOMIC_POSITIONS
 %%

Thanks
Manu

University of Waterloo


On Tue, May 31, 2016 at 3:05 PM, Paolo Giannozzi 
wrote:

> >A = 10.117,
> >space_group = 206
> > ATOMIC_POSITIONS crystal_sg
> >In1  0.250   0.2500.250
> >In2  0.467   0.0000.255
> > O1  0.391   0.1540.382
>
> bixbyite?
>
> In1 8b
> In2 24d x
> O1  x y z
> (in newer versions, O1 48f x y z)
> Replace x,y,z with whatever applies. Or, find the obvious error in
> your data (the code works also with your syntax, provided input
> positions are correct).
>
> > My output is giving symmetry which is not making any sense to me. I have
> > just pasted here initial outpu also it is giving 52 atom unit cell
> actually
> > it is 92 atom unitcell.
>
> 92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell
>
> --
> 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] CPO-27-Zn scf not converge

[Paolo Giannozzi]

For the rhombohedral (or trigonal) trigonal lattice, cosab=-0.5 means
that the angle between any two of the three primitive vectors is 120,
that is, they lie on a plane. This is why the code complains. By the
way, here a converter between rhombohedral and hexagonal cells:
http://qpeng.org/tools/r2h.html, and here a  picture (fig.5):
http://xrayweb.chem.ou.edu/notes/symmetry.html


On Tue, May 31, 2016 at 9:57 AM, Lori 91  wrote:
> Thanks to replay Davide.
> cosab=-0.5 give me an error.
> Thanks a lot dearly
> Lorenzo
>
> Inviato da iPhone
>
>> Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide  
>> ha scritto:
>>
>> Ciao Lorenzo
>>
>> I am not sure but one problem could be that you're using cosab 0.5 (60 
>> degrees) instead of cosab=-0.5 (120 degrees)
>> another one (again just a guess) is your cut-off seems to be really low even 
>> for an ultrasoft pseudopotential.
>>
>> anyway, you should try with this electron setting
>>
>>   mixing_mode='local-TF',
>>   mixing_beta=0.6,
>>
>> I've not problem in converging it (using different pseudo though)
>>
>> Cheers
>> Davide
>>
>> P.S. the last test you can do is to use a bit of smearing, for instance:
>>
>>   occupations='smearing',
>>   smearing='marzari-vanderbilt'
>>   degauss=0.05
>> 
>> --
>>
>> Message: 2
>> Date: Sun, 29 May 2016 21:11:49 +0200
>> From: Lorenzo Don? 
>> Subject: [Pw_forum] CPO-27-Zn scf not converge
>> To: PWSCF Forum 
>> Message-ID: 
>> Content-Type: text/plain; charset="us-ascii"
>>
>> Dear all can you help me or give me some tips to make scf convergence on 
>> this calculation:
>>
>> 
>>pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
>>outdir = './',
>>wf_collect = .true.,
>>verbosity= high,
>> /
>> 
>>ibrav=  5,
>>a= 25.226, cosab= 0.5,  space_group = 148,
>>nat=  9, ntyp= 4,
>>ecutwfc =15.0,
>>occupations='fixed', smearing='gauss',
>> input_dft= PBE,
>> /
>> 
>>mixing_mode='plain'
>>diagonalization='david'
>>mixing_beta = 0.01
>>conv_thr= 1.0e-4
>>electron_maxstep=500,
>> /
>> ATOMIC_SPECIES
>> Zn 65.409 Zn.pbe-van.UPF
>> C 12.010  C.pbe-van_ak.UPF
>> O 16.00   O.pbe-van_ak.UPF
>> H 1.00H.pbe-van_ak.UPF
>> ATOMIC_POSITIONS crystal_sg
>>  C   7.127430447398E-02 -2.455696438145E-01  7.991093030472E-02
>>  C   1.197468901477E-01 -2.066445045066E-01  2.152449225957E-01
>>  C   2.117353032357E-01 -1.117780631842E-01  2.553368090727E-01
>>  C   1.646071563067E-01 -1.528403540257E-01  1.440875844425E-01
>>  H   1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
>> Zn  -1.943259345214E-02  2.834354147594E-01  3.060064447988E-01
>>  O   7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
>>  O   3.018234203718E-02 -2.947952345384E-01  1.422041978763E-01
>>  O   2.519030126218E-01 -6.097111538485E-02  1.721974260943E-01
>> K_POINTS gamma
>>
>> Thanks a lot to help me
>>
>> dearly
>>
>> lorenzo
>>
>>
>>
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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] Wrong Symmetry

[Paolo Giannozzi]

>A = 10.117,
>space_group = 206
> ATOMIC_POSITIONS crystal_sg
>In1  0.250   0.2500.250
>In2  0.467   0.0000.255
> O1  0.391   0.1540.382

bixbyite?

In1 8b
In2 24d x
O1  x y z
(in newer versions, O1 48f x y z)
Replace x,y,z with whatever applies. Or, find the obvious error in
your data (the code works also with your syntax, provided input
positions are correct).

> My output is giving symmetry which is not making any sense to me. I have
> just pasted here initial outpu also it is giving 52 atom unit cell actually
> it is 92 atom unitcell.

92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell

-- 
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] Wrong Symmetry

[Manu Hegde]

HI Paolo,
Thanks. Here is my input after changing crystal_sg and space_group.

 
 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  outdir = '/home/user/espresso-5.3.0/ino/' ,
  pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
  prefix = 'inouc' ,
   verbosity = 'high' ,
 /
 

   A = 10.117,
   space_group = 206
 nat = 3,
ntyp = 3,
 ecutwfc = 30,
 /
 
conv_thr = 1.D-8,
 /

ATOMIC_SPECIES
   In1  114.81800  In.pbe-d-rrkjus.UPF
   In2  114.81800  In.pbe-d-rrkjus.UPF
O1   15.99900  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal_sg
   In1  0.250   0.2500.250
   In2  0.467   0.0000.255
O1  0.391   0.1540.382
K_POINTS automatic
  2 2 2   0 0 0


My output is giving symmetry which is not making any sense to me. I have
just pasted here initial outpu also it is giving 52 atom unit cell actually
it is 92 atom unitcell.


 Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31May2016 at 14:12:37

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details
at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on 4 processors
 R & G space division:  proc/nbgrp/npool/nimage =   4
 Waiting for input...
 Reading input from standard input

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
   file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

 Subspace diagonalization in iterative solution of the eigenvalue
problem:
 a serial algorithm will be used


 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min 615 61517319399193992884
 Max 616 61617419402194022885
 Sum246324636937760577605   11537



 bravais-lattice index =3
 lattice parameter (alat)  =  19.1184  a.u.
 unit-cell volume  =3493.9916 (a.u.)^3
 number of atoms/cell  =   52
 number of atomic types=3
 number of electrons   =   508.00
 number of Kohn-Sham states=  254
 kinetic-energy cutoff =  30.  Ry
 charge density cutoff = 120.  Ry
 convergence threshold =  1.0E-08
 mixing beta   =   0.7000
 number of iterations used =8  plain mixing
 Exchange-correlation  =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

 celldm(1)=  19.118359  celldm(2)=   0.00  celldm(3)=   0.00
 celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00

 crystal axes: (cart. coord. in units of alat)
   a(1) = (   0.50   0.50   0.50 )
   a(2) = (  -0.50   0.50   0.50 )
   a(3) = (  -0.50  -0.50   0.50 )

 reciprocal axes: (cart. coord. in units 2 pi/alat)
   b(1) = (  1.00  0.00  1.00 )
   b(2) = ( -1.00  1.00  0.00 )
   b(3) = (  0.00 -1.00  1.00 )


 PseudoPot. # 1 for In read from file:
 /home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF
 MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28
 Pseudo is Ultrasoft + core correction, Zval = 13.0
 Generated by new atomic code, or converted to UPF format
 Using radial grid of 1241 points,  4 beta functions with:
l(1) =   2
l(2) =   2
l(3) =   0
l(4) =   0
 Q(r) pseudized with 0 coefficients


 PseudoPot. # 2 for In read from file:
 /home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF
 MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28
 Pseudo is Ultrasoft + core correction, Zval = 13.0
 Generated by new atomic code, or converted to UPF format
 Using radial grid of 1241 points,  4 beta functions with:
l(1) =   2
l(2) =   2
l(3) =   0
l(4) =   0
 Q(r) pseudized with 0 coefficients


 PseudoPot. # 3 for O  read from file:
 /home/user/espresso-5.3.0/pseudo/O.pbe-rrkjus.UPF
 MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
 Pseudo is Ultrasoft, Zval =  6.0
 Generated by new atomic code, or converted to UPF format
 Using radial grid of 1269 points,  4 beta 

Re: [Pw_forum] Wrong Symmetry

[Paolo Giannozzi]

A positive total energy is a clear signal of an incorrect structure.
Positive values for Kohn-Sham eigenvalues mean nothing

Paolo

On Tue, May 31, 2016 at 8:00 PM, Manu Hegde  wrote:
> Hi Dae,
>
> Corrected, it works well. Now I have a problem with SCF calculations. Now I
> have a problem with total energy and it is showing positive values!!. What
> is the reason for it?
>
> Regards,
> Manu
>
> On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun  wrote:
>>
>> Dear Manu Hedge,
>>
>> I think that you are using Wyckoff positions. If you are using Wyckoff
>> positions, I think you should use the space_group and change the crystal
>> option in ATOMIC_POSITIONS to crystal_sg.
>>
>> Sincerely,
>>
>> Dae Kwang Jun
>>
>>
>> On Tue, May 31, 2016 at 10:41 AM, Manu Hegde  wrote:
>>>
>>> Hello QE Users,
>>>
>>> I am trying to calculate band structure of bixbite indium oxide., but it
>>> is giving wrong symmetry operation, saying no symmetry found. Could anyone
>>> help me to overcome from this problem?. Here is my input data,
>>>
>>>  
>>>  calculation = 'scf' ,
>>> restart_mode = 'from_scratch' ,
>>>   outdir = '/home/user/espresso-5.3.0/ino/' ,
>>>   pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
>>>   prefix = 'inouc' ,
>>>verbosity = 'high' ,
>>>  /
>>>  
>>>ibrav = 3,
>>>A = 10.117,
>>>  nat = 3,
>>> ntyp = 3,
>>>  ecutwfc = 50,
>>>  /
>>>  
>>> conv_thr = 1.D-6,
>>>  /
>>>
>>> ATOMIC_SPECIES
>>>In1  114.81800  In.pbe-d-rrkjus.UPF
>>>In2  114.81800  In.pbe-d-rrkjus.UPF
>>> O1   15.99900  O.pbe-rrkjus.UPF
>>> ATOMIC_POSITIONS crystal
>>>In1  0.250   0.2500.250
>>>In2  0.467   0.0000.255
>>> O1  0.391   0.1540.382
>>> K_POINTS automatic
>>>   6 6 6   0 0 0
>>>
>>> Thanks and Regards,
>>>
>>> Manu Hegde
>>> University of Waterloo
>>> Canada
>>>
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>>
>>
>>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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Re: [Pw_forum] Wrong Symmetry

[Manu Hegde]

Hi Dae,

Corrected, it works well. Now I have a problem with SCF calculations. Now I
have a problem with total energy and it is showing positive values!!. What
is the reason for it?

Regards,
Manu

On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun  wrote:

> Dear Manu Hedge,
>
> I think that you are using Wyckoff positions. If you are using Wyckoff
> positions, I think you should use the space_group and change the crystal
> option in ATOMIC_POSITIONS to crystal_sg.
>
> Sincerely,
>
> Dae Kwang Jun
>
>
> On Tue, May 31, 2016 at 10:41 AM, Manu Hegde  wrote:
>
>> Hello QE Users,
>>
>> I am trying to calculate band structure of bixbite indium oxide., but it
>> is giving wrong symmetry operation, saying no symmetry found. Could anyone
>> help me to overcome from this problem?. Here is my input data,
>>
>>  
>>  calculation = 'scf' ,
>> restart_mode = 'from_scratch' ,
>>   outdir = '/home/user/espresso-5.3.0/ino/' ,
>>   pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,
>>   prefix = 'inouc' ,
>>verbosity = 'high' ,
>>  /
>>  
>>ibrav = 3,
>>A = 10.117,
>>  nat = 3,
>> ntyp = 3,
>>  ecutwfc = 50,
>>  /
>>  
>> conv_thr = 1.D-6,
>>  /
>>
>> ATOMIC_SPECIES
>>In1  114.81800  In.pbe-d-rrkjus.UPF
>>In2  114.81800  In.pbe-d-rrkjus.UPF
>> O1   15.99900  O.pbe-rrkjus.UPF
>> ATOMIC_POSITIONS crystal
>>In1  0.250   0.2500.250
>>In2  0.467   0.0000.255
>> O1  0.391   0.1540.382
>> K_POINTS automatic
>>   6 6 6   0 0 0
>>
>> Thanks and Regards,
>>
>> Manu Hegde
>> University of Waterloo
>> Canada
>>
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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Re: [Pw_forum] No automatic tests after installation

[Paolo Giannozzi]

Does "make test-suite" work? it should download and run automated tests

Paolo

On Tue, May 31, 2016 at 4:05 PM,   wrote:
> I have installed QE 5.4.0 (configured with ./configure -enable-parallel
> -enable-openmp -with-internal-blas -with-internal-lapack). All additional
> archives were downloaded automatically to `archive` during compilation. I
> didn't see any errors on compilation.
>
> But I have no automatic tests for PW, and CPV, i.e. PW/tests and CPV/tests
> directories.
>
> The contents of my espresso-5.4.0 directory:
> $ ls
> archiveCOUPLE  include LR_Modules  PlotPhon  README
> atomic   CPV  install Makefile  PPS3DE
> bin   dev-tools  iotk  make.sys  pseudoTDDFPT
> BLAS   Doc  lapack-3.2  Modules  PWtempdir
> clib   environment_variables  LAXlib  NEB  PWCONDupftools
> configure  FFTXlib  License PHonon  QHAXSpectra
>
> The contents of PW directory:
> Doc  examples  Makefile  src  tools
>
> I can run examples from PW directory:
> ./examples/example08/run_example
> espresso-5.4.0/PW/examples/example08 : starting
> ...
>   running scf for FeO in LDA ... done
> ...
> espresso-5.4.0/PW/examples/example08 : done
>
> How can it be explained that I have no PW/tests and CPV/tests?
>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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[Pw_forum] No automatic tests after installation

[imitrichev]

I have installed QE 5.4.0 (configured with ./configure -enable-parallel 
-enable-openmp -with-internal-blas -with-internal-lapack). All additional 
archives were downloaded automatically to `archive` during compilation. I 
didn't see any errors on compilation.

But I have no automatic tests for PW, and CPV, i.e. PW/tests and CPV/tests 
directories.

The contents of my espresso-5.4.0 directory:
$ ls
archive COUPLE include LR_Modules PlotPhon README
atomic CPV install Makefile PP S3DE
bin dev-tools iotk make.sys pseudo TDDFPT
BLAS Doc lapack-3.2 Modules PW tempdir
clib environment_variables LAXlib NEB PWCOND upftools
configure FFTXlib License PHonon QHA XSpectra

The contents of PW directory:
Doc examples Makefile src tools

I can run examples from PW directory:
./examples/example08/run_example
espresso-5.4.0/PW/examples/example08 : starting
...
 running scf for FeO in LDA ... done
...
espresso-5.4.0/PW/examples/example08 : done

How can it be explained that I have no PW/tests and CPV/tests?

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Re: [Pw_forum] uf

[Ari P Seitsonen]

Dear Ashkan,

  I am aware of this:

https://www.ifm.liu.se/theomod/compphys/band-unfolding/

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 Fri, 27 May 2016, ashkan shekaari wrote:


Dear experts,
How could one unfold the folded band structure of a supercell?

Is there a code for this purpose in QE?

--
Best,
Ashkan Shekaari
Plasma Physics Research Center
Science and Research Branch
I A U, 14778-93855 Tehran, Iran.
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Re: [Pw_forum] Job not converging

[Giovanni Cantele]

Do you want to superimpose a total magnetisation value or you want the system 
to converge to the
ground state magnetization? In the latter case, you can specify the 
starting_magnetization and allow pw.x
to calculate the magnetisation by itself.

I cannot understand where your value of tot_magnetization comes from. Indeed, 
Ni should have 10 valence electrons
(2 s and 8 d), so even considering (that is not possible) all unpaired 
electrons you have at most 10*4 = 40, so how 96 is
set up?

Giovanni


> On 31 May 2016, at 12:52, Elliot Menkah  wrote:
> 
> Hello Everyone,
> 
> I'm relaxing a ni-slab of 48 atoms and it not converging with the
> default electron_maxstep of 100. I increased it to 500 and its still not
> converging.
> 
> I then decided to change my smearing from mp to gaussian at a degauss of
> 0.05 with tot_magnetization of 96 on the basic unit, the bulk, before i
> transfer the parameters to the bigger job(the slab), and I get the error
> below:
> 
> task # 2
> from setup : error # 1
> too few spin up bands
> 
> 
> When I increased the bands, I got the error below
> 
> --
> task # 4
> from efermig : error # 1
> internal error, cannot bracket Ef
> --
> 
> 
> Can anyone please point me in the right direction. How do you use total
> magnetization? What informs on the number to set for tot_magnetization?
> Below is a copy of the input file please:
> 
> 
>   title = 'Ni-ferro-mag-revPBE' ,
>   calculation = 'vc-relax' ,
>   restart_mode = 'from_scratch' ,
>   outdir = './temp' ,
>   pseudo_dir = '/home/eliot/pseudo' ,
>   prefix = 'Ni-ferromag-revPBE',
>   tstress = .true. ,
>   tprnfor = .true. ,
>   disk_io = 'low',
>   wf_collect = .true.
>   max_seconds = 84000,
> /
> 
>   ibrav = 0,
>   celldm(1) = 1.8897259,
>   nat = 4,
>   ntyp = 1,
>   ecutwfc = 35,
>   ecutrho = 350,
>   occupations='smearing',
>   smearing='gaussian',
>   degauss=0.05,
>   nbnd=100,
>   nspin=2,
>   tot_magnetization=96,
>   vdw_corr='grimme-d2'
>   london_s6 = 1.25
>   london_rcut = 12
> /
> 
>conv_thr = 1.0D-8,
>mixing_beta = 0.2,
> /
> 
>   ion_dynamics = 'bfgs' ,
> /
> 
>   cell_dynamics = 'bfgs' ,
> /
> CELL_PARAMETERS {cubic}
>3.5227000.000.00
>0.003.5227000.00
>0.000.003.522700
> ATOMIC_SPECIES
>Ni1 58.6934   Ni.revpbe-n-rrkjus.UPF
> ATOMIC_POSITIONS (alat)
>   Ni1   1.7691699470 1.7691699470 0.00
>   Ni1   0.00 0.00 0.00
>   Ni1   1.7691699470 0.00 1.7691699470
>   Ni1   0.00 1.7691699470 1.7691699470
> K_POINTS automatic
> 6 6 6   0 0 0
> 
> Thank you,
> Kind Regards,
> Elliot.
> 
> -- 
> Elliot S. Menkah, AMRSC
> Research Student - Computational Chemistry/ Computational Material Science
> Theoretical and Computational Chemistry Lab.
> Dept. of Chemistry
> Kwame Nkrumah University of Sci. and Tech.
> Kumasi
> Ghana
> 
> Tel: +233 243-055-717
> 
> Alt Email: esmen...@knust.edu.gh
>   elliotsmen...@gmail.com
>   elliotsmen...@hotmail.com
> 
> 
> 
> ___
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> 

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele



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[Pw_forum] Job not converging

[Elliot Menkah]

Hello Everyone,

I'm relaxing a ni-slab of 48 atoms and it not converging with the
default electron_maxstep of 100. I increased it to 500 and its still not
converging.

I then decided to change my smearing from mp to gaussian at a degauss of
0.05 with tot_magnetization of 96 on the basic unit, the bulk, before i
transfer the parameters to the bigger job(the slab), and I get the error
below:

task # 2
 from setup : error # 1
 too few spin up bands


When I increased the bands, I got the error below

--
task # 4
 from efermig : error # 1
 internal error, cannot bracket Ef
--
 

Can anyone please point me in the right direction. How do you use total
magnetization? What informs on the number to set for tot_magnetization?
Below is a copy of the input file please:


   title = 'Ni-ferro-mag-revPBE' ,
   calculation = 'vc-relax' ,
   restart_mode = 'from_scratch' ,
   outdir = './temp' ,
   pseudo_dir = '/home/eliot/pseudo' ,
   prefix = 'Ni-ferromag-revPBE',
   tstress = .true. ,
   tprnfor = .true. ,
   disk_io = 'low',
   wf_collect = .true.
   max_seconds = 84000,
/
 
   ibrav = 0,
   celldm(1) = 1.8897259,
   nat = 4,
   ntyp = 1,
   ecutwfc = 35,
   ecutrho = 350,
   occupations='smearing',
   smearing='gaussian',
   degauss=0.05,
   nbnd=100,
   nspin=2,
   tot_magnetization=96,
   vdw_corr='grimme-d2'
   london_s6 = 1.25
   london_rcut = 12
/
 
conv_thr = 1.0D-8,
mixing_beta = 0.2,
/

   ion_dynamics = 'bfgs' ,
/

   cell_dynamics = 'bfgs' ,
/
CELL_PARAMETERS {cubic}
3.5227000.000.00
0.003.5227000.00
0.000.003.522700
ATOMIC_SPECIES
Ni1 58.6934   Ni.revpbe-n-rrkjus.UPF
ATOMIC_POSITIONS (alat)
   Ni1   1.7691699470 1.7691699470 0.00
   Ni1   0.00 0.00 0.00
   Ni1   1.7691699470 0.00 1.7691699470
   Ni1   0.00 1.7691699470 1.7691699470
K_POINTS automatic
 6 6 6   0 0 0
 
Thank you,
Kind Regards,
Elliot.

-- 
Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: esmen...@knust.edu.gh
   elliotsmen...@gmail.com
   elliotsmen...@hotmail.com



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[Pw_forum] cppp.x post processing

[Dae Kwang Jun]

Dear all,

I am not really familiar with the Car Parinello method and I need some
help. I would like to know whether it is possible to obtain the
workfunction or average electrostatic potential with some sort of post
processing (similar as to how it is done with pp.x and average.x). It
appears that the option is not available in cppp.x. However, there is the
option of writev (under namelist WANNIER) which states that the
electrostatic potential can be reconstructed. How can I obtain the
workfunction or average electrostatic potential with writev?


Sincerely,

Dae Kwang Jun
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Re: [Pw_forum] CPO-27-Zn scf not converge

[Lori 91]

Thanks to replay Davide.
cosab=-0.5 give me an error.
Thanks a lot dearly 
Lorenzo 

Inviato da iPhone

> Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide  ha 
> scritto:
> 
> Ciao Lorenzo
> 
> I am not sure but one problem could be that you're using cosab 0.5 (60 
> degrees) instead of cosab=-0.5 (120 degrees)
> another one (again just a guess) is your cut-off seems to be really low even 
> for an ultrasoft pseudopotential.
> 
> anyway, you should try with this electron setting
> 
>   mixing_mode='local-TF',   
>   mixing_beta=0.6,
> 
> I've not problem in converging it (using different pseudo though)
> 
> Cheers
> Davide
> 
> P.S. the last test you can do is to use a bit of smearing, for instance:
> 
>   occupations='smearing',
>   smearing='marzari-vanderbilt'
>   degauss=0.05 
> 
> --
> 
> Message: 2
> Date: Sun, 29 May 2016 21:11:49 +0200
> From: Lorenzo Don? 
> Subject: [Pw_forum] CPO-27-Zn scf not converge
> To: PWSCF Forum 
> Message-ID: 
> Content-Type: text/plain; charset="us-ascii"
> 
> Dear all can you help me or give me some tips to make scf convergence on this 
> calculation:
> 
> 
>pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
>outdir = './',
>wf_collect = .true.,
>verbosity= high,
> /
> 
>ibrav=  5,
>a= 25.226, cosab= 0.5,  space_group = 148,
>nat=  9, ntyp= 4,
>ecutwfc =15.0,
>occupations='fixed', smearing='gauss',
> input_dft= PBE,
> /
> 
>mixing_mode='plain'
>diagonalization='david'
>mixing_beta = 0.01
>conv_thr= 1.0e-4
>electron_maxstep=500,
> /
> ATOMIC_SPECIES
> Zn 65.409 Zn.pbe-van.UPF
> C 12.010  C.pbe-van_ak.UPF
> O 16.00   O.pbe-van_ak.UPF
> H 1.00H.pbe-van_ak.UPF
> ATOMIC_POSITIONS crystal_sg
>  C   7.127430447398E-02 -2.455696438145E-01  7.991093030472E-02
>  C   1.197468901477E-01 -2.066445045066E-01  2.152449225957E-01
>  C   2.117353032357E-01 -1.117780631842E-01  2.553368090727E-01
>  C   1.646071563067E-01 -1.528403540257E-01  1.440875844425E-01
>  H   1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
> Zn  -1.943259345214E-02  2.834354147594E-01  3.060064447988E-01
>  O   7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
>  O   3.018234203718E-02 -2.947952345384E-01  1.422041978763E-01
>  O   2.519030126218E-01 -6.097111538485E-02  1.721974260943E-01
> K_POINTS gamma
> 
> Thanks a lot to help me
> 
> dearly
> 
> lorenzo
> 
> 
> 
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Re: [Pw_forum] CPO-27-Zn scf not converge

[Tiana Davide]

Ciao Lorenzo

I am not sure but one problem could be that you're using cosab 0.5 (60 degrees) 
instead of cosab=-0.5 (120 degrees)
another one (again just a guess) is your cut-off seems to be really low even 
for an ultrasoft pseudopotential.

anyway, you should try with this electron setting

   mixing_mode='local-TF',   
   mixing_beta=0.6,

 I've not problem in converging it (using different pseudo though)

Cheers
Davide

P.S. the last test you can do is to use a bit of smearing, for instance:

   occupations='smearing',
   smearing='marzari-vanderbilt'
   degauss=0.05 

--

Message: 2
Date: Sun, 29 May 2016 21:11:49 +0200
From: Lorenzo Don? 
Subject: [Pw_forum] CPO-27-Zn scf not converge
To: PWSCF Forum 
Message-ID: 
Content-Type: text/plain; charset="us-ascii"

Dear all can you help me or give me some tips to make scf convergence on this 
calculation:


pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
outdir = './',
wf_collect = .true.,
verbosity= high,
/
 
ibrav=  5,
a= 25.226, cosab= 0.5,  space_group = 148,
nat=  9, ntyp= 4,
ecutwfc =15.0,
occupations='fixed', smearing='gauss',
 input_dft= PBE,
/
 
mixing_mode='plain'
diagonalization='david'
mixing_beta = 0.01
conv_thr= 1.0e-4
electron_maxstep=500,
 /
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-van.UPF
C 12.010  C.pbe-van_ak.UPF
O 16.00   O.pbe-van_ak.UPF
H 1.00H.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal_sg
  C   7.127430447398E-02 -2.455696438145E-01  7.991093030472E-02
  C   1.197468901477E-01 -2.066445045066E-01  2.152449225957E-01
  C   2.117353032357E-01 -1.117780631842E-01  2.553368090727E-01
  C   1.646071563067E-01 -1.528403540257E-01  1.440875844425E-01
  H   1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
 Zn  -1.943259345214E-02  2.834354147594E-01  3.060064447988E-01
  O   7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
  O   3.018234203718E-02 -2.947952345384E-01  1.422041978763E-01
  O   2.519030126218E-01 -6.097111538485E-02  1.721974260943E-01
K_POINTS gamma

Thanks a lot to help me

dearly

lorenzo



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Re: [Pw_forum] CPO-27-Zn scf not converge

[Lori 91]

Dear Paolo 
Thanks to help me now I have understood thanks a lot.
But can you tell why my structure is not correctly visualized from xcrysden or 
jice??
Thanks a lot again 
Dearly
Lorenzo 

Inviato da iPhone

> Il giorno 30 mag 2016, alle ore 22:42, Paolo Giannozzi 
>  ha scritto:
> 
> The cell you report is Hexagonal and is defined by two parameters, a
> and c. Space group 148 has a trigonal (R) lattice, defined by
> parameter a and alpha = angle between two vectors. You should figure
> out which alpha for the trigonal lattice corresponds to your hexagonal
> cell, then you provide in input a (in A) and cosab=cos(alpha); or,
> equivalently, celldm(1)=a (in a.u.) and celldm(4)=cos(alpha). See
> here: 
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6425376
> for definition of lattices in PW, here for the two descriptions of
> space group 148:
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=148=rhombohedral
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=148=hexagonal
> Hard to say if your atomic positions are correct, but chemical formula
> Zn_6 C_24 O_18 H_6 looks strange to me
> 
> Paolo
> 
>> On Mon, May 30, 2016 at 7:42 PM, Lorenzo Donà  
>> wrote:
>> Dear Paolo thanks for your replay and to help me
>> this is an hexagonal space group there are 54 atoms in the cell and it is
>> correct.
>> Space group R-3 with 9 atoms in the asymmetric unit cell with this cell
>> parameters for my system:
>> 26.2256326.22563 6.9552990.090.0   120.0
>> But when i open the output with xcrysden for this system i found only atoms
>> without connectivity.
>> This appears only for system like hexagonal or other system where i must put
>> coasb or cosbc etc…. in the input.
>> can you tell me where my input is wrong???
>> this is my input:
>> 
>> 
>> 
>>pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
>> 
>>wf_collect = .true.,
>> 
>>verbosity= high,
>> 
>> /
>> 
>> 
>> 
>>a= 25.226, cosab= 0.5, space_group = 148,
>> 
>>nat=  9, ntyp= 4,
>> 
>>ecutwfc =15.0,
>> 
>>   occupations='smearing', smearing='marzari-vanderbilt', degauss=0.07
>> 
>>   input_dft= PBE,
>> 
>> /
>> 
>> 
>> 
>>mixing_mode='TF'
>> 
>>diagonalization='cg'
>> 
>>mixing_beta = 0.1
>> 
>>conv_thr= 1.0e-7
>> 
>>electron_maxstep=500,
>> 
>> /
>> 
>> ATOMIC_SPECIES
>> 
>> Zn 65.409 Zn.pbe-van.UPF
>> 
>> C 12.010  C.pbe-van_ak.UPF
>> 
>> O 16.00   O.pbe-van_ak.UPF
>> 
>> H 1.00H.pbe-van_ak.UPF
>> 
>> ATOMIC_POSITIONS crystal_sg
>> 
>>  C   7.127430447398E-02 -2.455696438145E-01  7.991093030472E-02
>> 
>>  C   1.197468901477E-01 -2.066445045066E-01  2.152449225957E-01
>> 
>>  C   2.117353032357E-01 -1.117780631842E-01  2.553368090727E-01
>> 
>>  C   1.646071563067E-01 -1.528403540257E-01  1.440875844425E-01
>> 
>>  H   1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
>> 
>> Zn  -1.943259345214E-02  2.834354147594E-01  3.060064447988E-01
>> 
>>  O   7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
>> 
>>  O   3.018234203718E-02 -2.947952345384E-01  1.422041978763E-01
>> 
>>  O   2.519030126218E-01 -6.097111538485E-02  1.721974260943E-01
>> 
>> K_POINTS gamma
>> 
>> 
>> thanks a lot very very to help me.
>> dearly
>> lorenzo
>> 
>> Il giorno 30 mag 2016, alle ore 18:51, Paolo Giannozzi
>>  ha scritto:
>> 
>> You must provide what is needed: the space group number specifies the
>> lattice and the allowed atomic sites and symmetries, so you have to
>> specify
>> - the lattice parameter(s) for your lattice: either celldm, or a,b,c,
>> as described in the input documentation;
>> - the occupied sites, with the free parameter(s) (if any) of each site
>> (also described in the documentation of the input).
>> You find the information you need for your group in the Bilbao
>> Crystallographic server. If it is group 148, it can be described
>> either as hexagonal or as rhombohedra (see also option "rhombohedral":
>> I think hexagonal has 3 times the atoms of rhombohedral, so you should
>> use the latter)
>> 
>> Paolo
>> 
>> On Mon, May 30, 2016 at 5:50 PM, Lori 91  wrote:
>> 
>> Dear Paolo in the input must I put a and cosab or not with space group
>> keyword??
>> 
>> Inviato da iPhone
>> 
>> Il giorno 30 mag 2016, alle ore 14:31, Paolo Giannozzi
>>  ha scritto:
>> 
>> You need to know the space group number and the Wyckoff positions of
>> your crystal. Don't specify "ibrav", set "nat" to the number of
>> inequivalent sites, list those inequivalent sites ufter
>> ATOMIC_POSITIONS crystal_sg as explained in the documentation
>> 
>> 
>> Paolo
>> 
>> On Mon, May 30, 2016 at 12:43 PM, Lori 91  wrote:
>> Someone can help me to use correctly crystal_sg and space group number
>> because I found a connectivity problem for CPO-27Zn??
>> Thanks a lot
>> 
>> Inviato da iPhone
>>