Re: [QE-users] dipole moment

[Sabike Ghasemi]

dear Ari
Thank you very much for your help. I never forget your tone. This was what I 
wanted.

sabike ghasemi,phd student in Damghan university,IRAN

- Original Message -
From: "Ari P Seitsonen" 
To: "Quantum Espresso users Forum" 
Sent: Monday, November 19, 2018 8:02:01 PM
Subject: Re: [QE-users] dipole moment

Dear Sabike, [your affiliation please?]

   If I understand correctly your question, looking in the code in 
'add_efield.f90':

...
  tot_dipole  = -el_dipole + ion_dipole
...

   IF ( iverbosity > 0 ) THEN
 WRITE( stdout, '(8X,"Elec. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) 
&
 el_dipole, (el_dipole*au_debye)
 WRITE( stdout, '(8X,"Ion. dipole  ",1F15.4," Ry au, ", 1F15.4," Debye")' ) 
&
   ion_dipole, (ion_dipole*au_debye)
   END IF

   WRITE( stdout, '(8X,"Dipole   ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
   (tot_dipole* (omega/fpi)), ((tot_dipole* 
(omega/fpi))*au_debye)

   WRITE( stdout, '(8x,"Dipole field ", 1F15.4," Ry au, ")') tot_dipole


Do those lines help? So something like
"Dipole = (-el_dipole + ion_dipole) * volume / (4 pi)". Was this what you 
were looking for?

 Greetings from Lviv,

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 Sat, 17 Nov 2018, Sabike Ghasemi wrote:

> hi all,
> i am calculating dipole moment of water by pw.x.
> i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in 
> out put and relation them wit
> dipole. can i help me ?
> input :
> 
>     calculation  = "scf"
>     dipfield = .TRUE.
>     disk_io  = "default"
>     iprint   = 1
>     max_seconds  =  8.64000e+04
>     nstep    = 100
>     outdir   = "./tmp1/"
>     prefix   = "H2Otest"
>     pseudo_dir   = "./"
>     restart_mode = "from_scratch"
>     tefield  = .TRUE.
>     title    = "H2Otest"
>     tprnfor  = .TRUE.
>     verbosity    = "high"
> /
> 
> 
>     a   =  10
>     degauss =  1.0e-02
>     ecutrho =  520
>     ecutwfc = 130
>     ibrav   = 1
>     nat = 3
>     ntyp    = 2
>     occupations = "smearing"
>     smearing    = "gaussian"
>   edir    = 1
>     emaxpos =  0.9
>     eopreg  =  0.2
>  eamp    =  0.0e+00
> input_dft = "PBE"
> vdw_corr = "Grimme-D2"
> /
> 
> 
>     conv_thr =  1.0e-06
>     electron_maxstep = 200
>     mixing_beta  =  7.0e-01
>     startingpot  = "atomic"
>     startingwfc  = "atomic+random"
> /
> 
> K_POINTS {automatic}
>  3  3  3  0 0 0
> 
> ATOMIC_SPECIES
> O  15.99940  O.pbe-rrkjus.UPF
> H   1.00794  H.pbe-rrkjus.UPF
> 
> ATOMIC_POSITIONS {angstrom}
> O   5   5   5
> H   5   4.209   5.563
> H   5   5.791   5.563
> 
> 
> 
> output:
>  
> 
>  iteration #  6 ecut=   130.00 Ry beta=0.70
>  Davidson diagonalization with overlap
>  c_bands:  1 eigenvalues not converged
>  ethr =  7.81E-08,  avg # of iterations =  6.6
> 
>  negative rho (up, down):  0.438E-04 0.000E+00
> 
>  Adding external electric field
> 
>  Computed dipole along edir(3) :
>     Elec. dipole  0.0027 Ry au,   0.0068 Debye
>     Ion. dipole   0.0040 Ry au, 0.0101 Debye
>     Dipole    0.6902 Ry au,  1.7543 Debye
>     Dipole field  0.0013 Ry au
> 
>     Potential amp.   -0.0389 Ry
>     Total length 15.1178 bohr
> 
> 
>  total cpu time spent up to now is  152.0 secs
> 
>  End of self-consistent calculation
> 
> 
> 
> best regards,
> sabike ghasemi
> phd student
> 
>
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Re: [QE-users] ibrav number check

[Giovanni Cantele]

maybe you’re visualising the conventional, rather than the primitive unit cell.
Try to set Display -> Primitive Cell Mode

The bct unit cel should show up.

Giovanni

-- 

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
gcant...@gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

> On 19 Nov 2018, at 19:38, Chan, Edmund  wrote:
> 
> Dear all users,
>  
> I am currently trying to relax a methylammonium lead iodide CH3NH3PbI3 
> structure which has tetragonal structure I4/mcm. Thus, in my input file, I 
> select ibrav = 7 (body centred teragonal). However, as I visualise the input 
> and output on Xcrysden, the unit cell becomes orthorhombic. Why is that?
>  
>  
> 
>title = 'MAPI' ,
>  calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
>   outdir = './' ,
>   pseudo_dir = './' ,
>   prefix = 'CH3NH3PbI3' ,
> /
> 
>ibrav = 7,
>A = 8.83920,
>C = 12.6948,
>  nat = 12,
> ntyp = 5,
>  ecutwfc = 80 ,
>ecutrho = 800,
> /
> 
> electron_maxstep = 5000 ,
> conv_thr = 1.0d-6 ,
>  mixing_beta = 0.3 ,
> /
> 
> ion_dynamics = 'bfgs' ,
> /
> ATOMIC_SPECIES
> C   12.01070  c_pbesol_v1.2.uspp.F.UPF
> H1.00794  H.pbesol-rrkjus_psl.0.1.UPF
> N   14.00670  N.pbesol-theos.UPF
>Pb  207.2  Pb.pbesol-dn-kjpaw_psl.0.2.2.UPF
> I  126.90450  i_pbesol_v1.uspp.F.UPF
> ATOMIC_POSITIONS alat
>Pb  0.00.00.5   
> I  0.00.00.25000   
> I  0.294200.205800.5   
> I -0.29420   -0.207600.5   
> C  0.544000.921000.78400   
> H  0.609201.002100.76990   
> H  0.557300.845500.72460   
> H  0.551500.875200.86430   
> N  0.389000.987000.76700   
> H  0.324700.913900.73030   
> H  0.381401.068100.73430   
> H  0.339300.990800.83100   
> K_POINTS automatic
>   1 1 1   0 0 0
>  
> Thank you all.
>  
>  
> Kind regards,
>  
> Edmund Chan
> 
> Edmund Chan
> PhD Renewable Energy Student
> Environment & Sustainablity Institute
> College of Engineering, Mathematics and Physical Sciences
> University of Exeter, Penryn Campus
> Penryn, Cornwall
> United Kingdom
> TR10 9FE
> 
> Tel: +44 (0)7455 235 701 
> Email: thc...@exeter.ac.uk 
> LinkedIn: https://uk.linkedin.com/in/edmundchan1 
> 
> 
>  
> 
>  
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Re: [QE-users] Environ NEB trying to destroy a non allocated object

[Lance Kavalsky]

Hello everyone,


For future reference, the issue was able to be resolved by recompiling 
everything from scratch after commenting out the lines.


Best,

Lance Kavalsky

University of Toronto


From: users  on behalf of Francesco 
Nattino 
Sent: Thursday, November 15, 2018 3:52:52 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Environ NEB trying to destroy a non allocated object


Dear Lance,


 No, that should be it. After implementing the changes below are you getting 
the same error?

By commenting out the lines below I am able to run a NEB calculation with 
soft-spheres without errors (I have tested qe 6.2.1 with Environ 1.0, using NEB 
inputs from example01). Can you provide the input files for which you are 
receiving the error?


Best,


Francesco Nattino,

EPFL


On 11/14/18 20:39, Lance Kavalsky wrote:

Dear Francesco,


Thank you very much for your response.


I commented out those lines and ran 'make pw neb', but unfortunately I'm still 
receiving the error.


Are there any additional steps I need to do to properly recompile other than 
the make command?


Best,

Lance Kavalsky

University of Toronto


From: users 

 on behalf of Francesco Nattino 

Sent: Wednesday, November 14, 2018 5:49:25 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Environ NEB trying to destroy a non allocated object


Dear Lance,


 Indeed, there seem to be a problem with the soft-spheres and NEB. A quick 
workaround involves  modifying the following lines in the 
'destroy_environ_functions' subroutine in the environ source file 
utils_functions.f90 (line 173):


DO i = 1, n
   IF ( .NOT. ASSOCIATED( f(i)%pos ) ) &
& CALL errore(sub_name,'Trying to destroy a non allocated object',1)
   NULLIFY( f(i)%pos )
ENDDO


in the following way:


DO i = 1, n
!   IF ( .NOT. ASSOCIATED( f(i)%pos ) ) &
!& CALL errore(sub_name,'Trying to destroy a non allocated 
object',1)
   IF ( ASSOCIATED( f(i)%pos ) ) NULLIFY( f(i)%pos )
ENDDO


Then recompile pw.x and neb.x (make pw neb).


Best,


Francesco Nattino,

EPFL


On 11/12/18 23:42, Lance Kavalsky wrote:

Hello all,

I am finding difficulty in using neb.x with Environ1.0 and QE 6.2.1. The 
following error arises near the beginning of the simulation (before it reaches 
scf):

%%
 task # 7
 from destroy_environ_functions 
   : error # 1
 Trying to destroy a non allocated object
 %%

Any idea as to how to resolve this issue? I am using the Soft-sphere Continuum 
Solvation approach.

Thanks,
Lance Kavalsky
University of Toronto




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[QE-users] ibrav number check

[Chan, Edmund]

Dear all users,

I am currently trying to relax a methylammonium lead iodide CH3NH3PbI3 
structure which has tetragonal structure I4/mcm. Thus, in my input file, I 
select ibrav = 7 (body centred teragonal). However, as I visualise the input 
and output on Xcrysden, the unit cell becomes orthorhombic. Why is that?



   title = 'MAPI' ,
 calculation = 'relax' ,
restart_mode = 'from_scratch' ,
  outdir = './' ,
  pseudo_dir = './' ,
  prefix = 'CH3NH3PbI3' ,
/

   ibrav = 7,
   A = 8.83920,
   C = 12.6948,
 nat = 12,
ntyp = 5,
 ecutwfc = 80 ,
   ecutrho = 800,
/

electron_maxstep = 5000 ,
conv_thr = 1.0d-6 ,
 mixing_beta = 0.3 ,
/

ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
C   12.01070  c_pbesol_v1.2.uspp.F.UPF
H1.00794  H.pbesol-rrkjus_psl.0.1.UPF
N   14.00670  N.pbesol-theos.UPF
   Pb  207.2  Pb.pbesol-dn-kjpaw_psl.0.2.2.UPF
I  126.90450  i_pbesol_v1.uspp.F.UPF
ATOMIC_POSITIONS alat
   Pb  0.00.00.5
I  0.00.00.25000
I  0.294200.205800.5
I -0.29420   -0.207600.5
C  0.544000.921000.78400
H  0.609201.002100.76990
H  0.557300.845500.72460
H  0.551500.875200.86430
N  0.389000.987000.76700
H  0.324700.913900.73030
H  0.381401.068100.73430
H  0.339300.990800.83100
K_POINTS automatic
  1 1 1   0 0 0

Thank you all.


Kind regards,

Edmund Chan

Edmund Chan
PhD Renewable Energy Student
Environment & Sustainablity Institute
College of Engineering, Mathematics and Physical Sciences
University of Exeter, Penryn Campus
Penryn, Cornwall
United Kingdom
TR10 9FE

Tel: +44 (0)7455 235 701
Email: thc...@exeter.ac.uk
LinkedIn: https://uk.linkedin.com/in/edmundchan1
[uoe]

[cid:image002.gif@01D2F1A2.9AF74CE0]

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Re: [QE-users] dipole moment

[Ari P Seitsonen]

Dear Sabike, [your affiliation please?]

  If I understand correctly your question, looking in the code in 
'add_efield.f90':


...
 tot_dipole  = -el_dipole + ion_dipole
...

  IF ( iverbosity > 0 ) THEN
WRITE( stdout, '(8X,"Elec. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
el_dipole, (el_dipole*au_debye)
WRITE( stdout, '(8X,"Ion. dipole  ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
  ion_dipole, (ion_dipole*au_debye)
  END IF

  WRITE( stdout, '(8X,"Dipole   ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
  (tot_dipole* (omega/fpi)), ((tot_dipole* 
(omega/fpi))*au_debye)

  WRITE( stdout, '(8x,"Dipole field ", 1F15.4," Ry au, ")') tot_dipole


Do those lines help? So something like
"Dipole = (-el_dipole + ion_dipole) * volume / (4 pi)". Was this what you 
were looking for?


Greetings from Lviv,

   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 Sat, 17 Nov 2018, Sabike Ghasemi wrote:


hi all,
i am calculating dipole moment of water by pw.x.
i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in 
out put and relation them wit
dipole. can i help me ?
input :

    calculation  = "scf"
    dipfield = .TRUE.
    disk_io  = "default"
    iprint   = 1
    max_seconds  =  8.64000e+04
    nstep    = 100
    outdir   = "./tmp1/"
    prefix   = "H2Otest"
    pseudo_dir   = "./"
    restart_mode = "from_scratch"
    tefield  = .TRUE.
    title    = "H2Otest"
    tprnfor  = .TRUE.
    verbosity    = "high"
/


    a   =  10
    degauss =  1.0e-02
    ecutrho =  520
    ecutwfc = 130
    ibrav   = 1
    nat = 3
    ntyp    = 2
    occupations = "smearing"
    smearing    = "gaussian"
  edir    = 1
    emaxpos =  0.9
    eopreg  =  0.2
 eamp    =  0.0e+00
input_dft = "PBE"
vdw_corr = "Grimme-D2"
/


    conv_thr =  1.0e-06
    electron_maxstep = 200
    mixing_beta  =  7.0e-01
    startingpot  = "atomic"
    startingwfc  = "atomic+random"
/

K_POINTS {automatic}
 3  3  3  0 0 0

ATOMIC_SPECIES
O  15.99940  O.pbe-rrkjus.UPF
H   1.00794  H.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
O   5   5   5
H   5   4.209   5.563
H   5   5.791   5.563



output:
 

 iteration #  6 ecut=   130.00 Ry beta=0.70
 Davidson diagonalization with overlap
 c_bands:  1 eigenvalues not converged
 ethr =  7.81E-08,  avg # of iterations =  6.6

 negative rho (up, down):  0.438E-04 0.000E+00

 Adding external electric field

 Computed dipole along edir(3) :
    Elec. dipole  0.0027 Ry au,   0.0068 Debye
    Ion. dipole   0.0040 Ry au, 0.0101 Debye
    Dipole    0.6902 Ry au,  1.7543 Debye
    Dipole field  0.0013 Ry au

    Potential amp.   -0.0389 Ry
    Total length 15.1178 bohr


 total cpu time spent up to now is  152.0 secs

 End of self-consistent calculation



best regards,
sabike ghasemi
phd student

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[QE-users] 答复: Problem when running pw.x relax calculation on supercomputer

[Zhou Jianqiang]

It is simply because you do not have the required library in the cluster where 
you submit the job. This should be solved by your system manager of the 
cluster. It can be simply solved by giving correctly the compiler and libraries 
in your submission script.

Cheers,

Sky

--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Paolo Giannozzi 

发送时间: 2018年11月19日 14:15
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] Problem when running pw.x relax calculation on supercomputer

On Mon, Nov 19, 2018 at 3:04 PM Chan, Edmund 
mailto:thc...@exeter.ac.uk>> wrote:


It is not a problem regarding submitting the job to supercomputer

it is not a problem of QE either. See here:
https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION00060010

Paolo
--
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: [QE-users] Problem when running pw.x relax calculation on supercomputer

[Paolo Giannozzi]

On Mon, Nov 19, 2018 at 3:04 PM Chan, Edmund  wrote:

>
>
> It is not a problem regarding submitting the job to supercomputer
>

it is not a problem of QE either. See here:
https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION00060010

Paolo
-- 
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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[QE-users] Problem when running pw.x relax calculation on supercomputer

[Chan, Edmund]

Dear users,

Did you experience the problem when message says...

pw.x: error while loading shared libraries: libgfortran.so.4: cannot open 
shared object file: No such file or directory.

May I ask how to solve it? It is not a problem regarding submitting the job to 
supercomputer because it succeeded to run initially.

Thank you.


Kind regards,

Edmund Chan
PhD student
University of Exeter, UK
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Re: [QE-users] how to get data.save for yambo code using qe-6.3

[Pietro Delugas]

dear Zaabar Foudil


the version of Quantum Espresso you are using adopts a new format of for 
the output, the information that you are looking for in non contained in 
data-file-schema.xml.



This  new format is compatible with Yambo but you have to reconmpile p2y 
following these instructions 
 (  
http://www.yambo-code.org/doc/databases/p2y_direct.php )



Alternatively if you are using a 6.3 or an older version  you can  
recompile pw after configuring it to use the old format


You only need to pass the --disable-xml option to the configure script:


 ./configure --disable-xml


I hope this solves your problems.

Kind regards - Pietro


On 19/11/18 12:10, foudil zaabar wrote:


dear Manu

thanks for your help

i used W_collect =true for scf and nscf calculation, as you told me 
, in the" outdir  = './test',  " , ionly got the file "mose2.xml" and 
the folder "mose2.save" without g-vectors(k-points),


>~ls /mose2.save

charge-density.dat wfc10.dat  wfc14.dat  wfc18.dat  wfc3.dat  wfc7.dat

data-file-schema.xml  wfc11.dat  wfc15.dat  wfc19.dat wfc4.dat  wfc8.dat
Mo_dojo_r.upf wfc12.dat  wfc16.dat  wfc1.dat wfc5.dat  wfc9.dat
Se_dojo_r.upf wfc13.dat  wfc17.dat  wfc2.dat wfc6.dat
NOTE: I used the same input  using espresso-5.4.0, this  gave me the 
complete data.save (g-vectors, data-file.xml, charge-density.da, 
gvectors.dat Mo_dojo_r.upf, Se_dojo_r.upf )



best regards






*From:* users  on behalf of 
Manu Hegde 

*Sent:* Saturday, November 17, 2018 6:56 PM
*To:* Quantum Espresso users Forum
*Subject:* Re: [QE-users] how to get data.save for yambo code using 
qe-6.3
You should use wf_collect= true for scf calculations. make sure you 
have g-vectors saved in your output. Follow this tutorial,
http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties 

First steps: a walk through from DFT to optical properties - The Yambo 
Project - YAMBO code 


www.yambo-code.org
In this tutorial you will learn how to calculate optical spectra using 
Yambo, starting from a DFT calculation and ending with a look at local 
field effects in the optical response.




HTH,
Manu

On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar > wrote:


dear all

can any one help me  to know how to get data.save for yambo code 
using qe-6.3

i want to calculat scf and nscf using qe-6.3, to get the data base
""prefix.save ""  for yambo calculation but

i have got only the wavefunction without the k points (eigenvalues)

i used the following flags in the control namelist

for scf


  calculation = 'scf',
  pseudo_dir  = '/local/funsilab/karim/foud/outil',
  restart_mode='from_scratch',
  prefix='mose2',
  outdir  = './test',
  etot_conv_thr = 1.0D-6
  verbosity = 'high' ,

 for nscf###""
/
calculation = 'nscf',
  pseudo_dir  = "/local/funsilab/karim/foud/outil",
  restart_mode='from_scratch',
  prefix='mose2',
  outdir  = './test',
  etot_conv_thr = 1.0D-6
  wf_collect= .true.
  verbosity = 'high' ,

knowing, that i have used the same input for  qe-5.4.0 but have
gote the point k and the wavefunction

best regards

zaabar foudil
university of bejaia
algeria


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[QE-users] Fwd: dipole moment

[Sabike Ghasemi]

From: "Sabike Ghasemi"  
To: "Quantum Espresso users Forum"  
Sent: Saturday, November 17, 2018 3:08:06 PM 
Subject: [QE-users] dipole moment 

hi all, 
i am calculating dipole moment of water by pw.x. 
i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in 
out put and relation them wit dipole. can i help me ? 
input : 
 
calculation = "scf" 
dipfield = .TRUE. 
disk_io = "default" 
iprint = 1 
max_seconds = 8.64000e+04 
nstep = 100 
outdir = "./tmp1/" 
prefix = "H2Otest" 
pseudo_dir = "./" 
restart_mode = "from_scratch" 
tefield = .TRUE. 
title = "H2Otest" 
tprnfor = .TRUE. 
verbosity = "high" 
/ 

 
a = 10 
degauss = 1.0e-02 
ecutrho = 520 
ecutwfc = 130 
ibrav = 1 
nat = 3 
ntyp = 2 
occupations = "smearing" 
smearing = "gaussian" 
edir = 3 
emaxpos = 0.9 
eopreg = 0.2 
eamp = 0.0e+00 
input_dft = "PBE" 
vdw_corr = "Grimme-D2" 
/ 

 
conv_thr = 1.0e-06 
electron_maxstep = 200 
mixing_beta = 7.0e-01 
startingpot = "atomic" 
startingwfc = "atomic+random" 
/ 

K_POINTS {automatic} 
3 3 3 0 0 0 

ATOMIC_SPECIES 
O 15.99940 O.pbe-rrkjus.UPF 
H 1.00794 H.pbe-rrkjus.UPF 

ATOMIC_POSITIONS {angstrom} 
O 5 5 5 
H 5 4.209 5.563 
H 5 5.791 5.563 



output: 


iteration # 6 ecut= 130.00 Ry beta=0.70 
Davidson diagonalization with overlap 
c_bands: 1 eigenvalues not converged 
ethr = 7.81E-08, avg # of iterations = 6.6 

negative rho (up, down): 0.438E-04 0.000E+00 

Adding external electric field 

Computed dipole along edir(3) : 
Elec. dipole 0.0027 Ry au, 0.0068 Debye 
Ion. dipole 0.0040 Ry au, 0.0101 Debye 
Dipole 0.6902 Ry au, 1.7543 Debye 
Dipole field 0.0013 Ry au 

Potential amp. -0.0389 Ry 
Total length 15.1178 bohr 


total cpu time spent up to now is 152.0 secs 

End of self-consistent calculation 



best regards, 
sabike ghasemi 
phd student 

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Re: [QE-users] how to get data.save for yambo code using qe-6.3

[foudil zaabar]

dear Manu

thanks for your help

i used W_collect =true for scf and nscf calculation, as you told me , in the" 
outdir  = './test',  " , i only got the file "mose2.xml" and the folder 
"mose2.save" without  g-vectors(k-points),

>~ls /mose2.save

charge-density.datwfc10.dat  wfc14.dat  wfc18.dat  wfc3.dat  wfc7.dat

data-file-schema.xml  wfc11.dat  wfc15.dat  wfc19.dat  wfc4.dat  wfc8.dat
Mo_dojo_r.upf wfc12.dat  wfc16.dat  wfc1.dat   wfc5.dat  wfc9.dat
Se_dojo_r.upf wfc13.dat  wfc17.dat  wfc2.dat   wfc6.dat
NOTE:I used the same input  using espresso-5.4.0, this  gave me the 
complete data.save (g-vectors, data-file.xml, charge-density.da, gvectors.dat 
Mo_dojo_r.upf, Se_dojo_r.upf )


best regards






From: users  on behalf of Manu Hegde 

Sent: Saturday, November 17, 2018 6:56 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] how to get data.save for yambo code using qe-6.3

You should use wf_collect= true for scf calculations. make sure you have 
g-vectors saved in your output. Follow this tutorial,
http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties
First steps: a walk through from DFT to optical properties - The Yambo Project 
- YAMBO 
code
www.yambo-code.org
In this tutorial you will learn how to calculate optical spectra using Yambo, 
starting from a DFT calculation and ending with a look at local field effects 
in the optical response.



HTH,
Manu

On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar 
mailto:foufou191...@hotmail.fr>> wrote:

dear all

can any one help me  to know how to get data.save for yambo code  using qe-6.3

i want to calculat scf and nscf using qe-6.3, to get the data base 
""prefix.save ""  for yambo calculation but

i have got only the wavefunction without the k points (eigenvalues)

  i used the following flags in the control namelist

for scf


  calculation = 'scf',
  pseudo_dir  = '/local/funsilab/karim/foud/outil',
  restart_mode='from_scratch',
  prefix='mose2',
  outdir  = './test',
  etot_conv_thr = 1.0D-6
  verbosity = 'high' ,

 for nscf###""
/
calculation = 'nscf',
  pseudo_dir  = "/local/funsilab/karim/foud/outil",
  restart_mode='from_scratch',
  prefix='mose2',
  outdir  = './test',
  etot_conv_thr = 1.0D-6
  wf_collect= .true.
  verbosity = 'high' ,

knowing, that i have used the same input for  qe-5.4.0 but have gote the point 
k and the wavefunction

best regards

zaabar foudil
university of bejaia
algeria

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