date:20161102

[Pw_forum] method to create high-symmetry k-paths?

2016-11-02 Thread 신소재공학과

Dear all!

Sometimes I have to plot the phonon dispersion along a certain k-path 
(G->X->R…).

Usually I pick the k-path in xcrysden, then run a band structure calculation 
with crystal_b, pick the k-path from the out-file and insert it into my matdyn 
in file. But that procedure, despite working well, is just cumbersome and I was 
wondering if there is a more direct way to generate the k-path (without coding 
my own, which I did for cubic but I am worried about other symmetries, weights, 
…).

Obviously the routine is embedded in QE because it never failed to generate a 
k-path during the band-structure calculation but I was not capable to access it 
directly!

Thank you for your help in advance!

Yours,
Chris

Christoph Wolf
Postech University, Pohang, South Korea
Dep. Of Materials Science and Engineering



[http://home.postech.ac.kr/wp-content/themes/postech/images/mail_logo_postech30.png]
30POSTECH
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[Pw_forum] problem in post-processing: charge density minus superposition of atomic densities

2016-11-02 Thread Uri Argaman

Dear QE experts
I do a PP calculation to get the charge density minus superposition of
atomic densities with the following input:
 
prefix  = 'ti'
outdir = '/home/uriargaman/tmp8086/TMP_PLOTDELTARHO/'
filplot = 'ti_delta_charge'
plot_num= 9
 /
 
nfile = 1
filepp(1) = 'ti_delta_charge'
weight(1) = 1.0
iflag = 3
output_format = 5
fileout = 'ti.delta_rho.xsf'
e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0,
e3(1) =0.0, e3(2)=0.0, e3(3) = 1.0,
nx=50, ny=50, nz=50
The most negative value is: -0.008 and the most positive value is: 0.05. In
addition, the positive values do not balanced with the negative values (the
integral over all space is positive). Why this integral do not vanish?
Thank you very much
Uri Argaman
Ben-Gurion University
Israel
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[Pw_forum] plot charge density individually

2016-11-02 Thread Vîpîñ Kúmår

Hello friends,

I have a doubts in QE that how to plot charge density individually only for
the bands which are crossing the Fermi level like Fermi surfaces..


-- 

With Regards,

*Mr. Vipin Kumar*

Ph*.*D*.* Research Scholar of Applied Physics *&* Ph.D. Councillor of
Science Dept.*,*

*E-mail: *vipinkumar0...@gmail.com*;* d14ph...@ashd.svnit.ac.in

*Contact:  +91-9099737258 (M)*

*National Institute of Technology, Surat*
Ichchhanath, Dumas Road,
State - Gujarat (INDIA) - 395007
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[Pw_forum] 6.0 + environ

2016-11-02 Thread Giuseppe Mattioli


Dear all
Do you know if the latest 6.0 version can work with the environ 0.2 plugin?
Thanks in advance
Giuseppe


- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672342 - Fax +39 06 90672316
   E-mail: 
   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
   ResearcherID: F-6308-2012

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Re: [Pw_forum] Is there any effective way to reduce memory requirements in ph.x calculation?

2016-11-02 Thread Paolo Giannozzi

It depends. There is a minimum below which there is no way to go.

Paolo

On Wed, Nov 2, 2016 at 4:13 AM, Yin Li  wrote:

> Dear QE community,
>
> Since my university's HPC has a maximum memory limitation for user, is
> there any tricks which can reduce the memory requirement in ph.x
> calculation?
>
> Thank you very much!
>
>
> Best Regards,
>
> --
> --
> Dr. Yin Li
> Department of Biophysics,Medical School, University of Pecs,
> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
> Phone: +36-72-535271/36271
>
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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] neb.x

2016-11-02 Thread Paolo Giannozzi

Notice to everybody:
- Please specify the QE version you are using
- Please attach files instead of "cut-and-pasting" them into the message.
The exact file format, with spaces and other invisible characters,  may be
important.

In this case, it looks like there are initial spaces in NEB cards that
not-so recent versions of NEB may not like

Paolo

On Wed, Nov 2, 2016 at 7:14 AM, Marco Fronzi  wrote:

> Hi,
>
> I am trying to run a neb calculation but I obtain the following error
> message and an empty output file:
>
>  "parsing_file_name: input.in
>
> forrtl: severe (24): end-of-file during read, unit 99, file
> /short/sb4/mxf562/QE/DIAMOND/CO-110-neb/input.in"
>
> my input file is :
>
> BEGIN
>
>  BEGIN_PATH_INPUT
>
> 
>
>restart_mode  = 'from_scratch'
>
>string_method = 'neb',
>
>nstep_path= 20,
>
>ds= 2.D0,
>
>opt_scheme= "broyden",
>
>num_of_images = 5,
>
>k_max = 0.3D0,
>
>k_min = 0.2D0,
>
>CI_scheme = "auto",
>
>path_thr  = 0.1D0,
>
>first_last_opt= .TRUE.,
>
>  /
>
>  END_PATH_INPUT
>
>  BEGIN_ENGINE_INPUT
>
>  
>
>prefix = "CO-110"
>
>   outdir = "/tmp",
>
>pseudo_dir = "/home/562/mxf562/QEpseudo/upf_files",
>
> /
>
>  
>
>ibrav  = 0,
>
>celldm(1)  = 1.D0,
>
>nat= 129,
>
>ntyp   = 2,
>
>ecutwfc= 20.0D0,
>
>ecutrho= 100.0D0,
>
>occupations= "smearing",
>
>degauss= 0.03D0,
>
>  /
>
>  
>
>conv_thr= 1.D-8,
>
>mixing_beta = 0.3D0,
>
>  /
>
>  
>
>pot_extrapolation = "second_order",
>
>wfc_extrapolation = "second_order",
>
>  /
>
>  ATOMIC_SPECIES
>
>  C  6  C.pbe-n-rrkjus_psl.0.1.UPF
>
>  O  8  O.pbe-n-rrkjus_psl.0.1.UPF
>
>  BEGIN_POSITIONS
>
>  FIRST_IMAGE
>
>  ATOMIC_POSITIONS {Angstrom}
>
> C 3.411186108 -2.412031797 14.570260262
>
> C 3.411186108 -7.236172822 14.570260262
>
> C 0.03725 -2.412031797 14.570260262
>
> C 0.03725 -7.236172822 14.570260262
>
> C 4.160307394 -1.157185567 14.570256637
>
> C 4.160307394 -5.981326593 14.570256637
>
> C 0.749125011 -1.157185567 14.570256637
>
> C 0.749125011 -5.981326593 14.570256637
>
> C 4.160307595 -3.666882866 14.570255768
>
> C 4.160307595 -8.491023891 14.570255768
>
> C 0.749125213 -3.666882866 14.570255768
>
> C 0.749125213 -8.491023891 14.570255768
>
> C 3.411184074 -4.824106915 14.472452362
>
> C 3.411184074 -9.648247940 14.472452362
>
> C 0.01692 -4.824106915 14.472452362
>
> C 0.01692 -9.648247940 14.472452362
>
> C 2.523748577 -9.648245144 13.413034799
>
> C 5.934930959 -9.648245144 13.413034799
>
> C 5.934930959 -4.824104437 13.413034656
>
> C 2.523748577 -4.824104437 13.413034656
>
> C 5.934930185 -2.412035410 13.315407889
>
> C 5.934930185 -7.236176436 13.315407889
>
> C 2.523747802 -2.412035410 13.315407889
>
> C 2.523747802 -7.236176436 13.315407889
>
> C 1.636435735 -1.157093774 13.315322239
>
> C 5.047618117 -1.157093774 13.315322239
>
> C 5.047618117 -5.981234481 13.315322095
>
> C 1.636435735 -5.981234481 13.315322095
>
> C 5.047618039 -3.666974517 13.315317653
>
> C 5.047618039 -8.491115542 13.315317653
>
> C 1.636435656 -3.666974517 13.315317653
>
> C 1.636435656 -8.491115542 13.315317653
>
> C 0.03725 -9.648243017 12.158190068
>
> C 3.411186108 -9.648243017 12.158190068
>
> C 3.411186108 -4.824102310 12.158189924
>
> C 0.03725 -4.824102310 12.158189924
>
> C 0.749125011 -8.393396787 12.158186442
>
> C 4.160307394 -8.393396787 12.158186442
>
> C 4.160307394 -3.569256080 12.158186299
>
> C 0.749125011 -3.569256080 12.158186299
>
> C 0.749125213 -1.254812671 12.158185574
>
> C 4.160307595 -1.254812671 12.158185574
>
> C 4.160307595 -6.078953378 12.158185430
>
> C 0.749125213 -6.078953378 12.158185430
>
> C 0.01692 -2.412036720 12.060382167
>
> C 3.411184074 -2.412036720 12.060382167
>
> C 3.411184074 -7.236177427 12.060382024
>
> C 0.01692 -7.236177427 12.060382024
>
> C 5.934930959 -2.412034243 11.000964461
>
> C 2.523748577 -2.412034243 11.000964461
>
> C 5.934930959 -7.236174632 11.000964461
>
> C 2.523748577 -7.236174632 11.000964461
>
> C 2.523747802 -9.648246630 10.903337694
>
> C 5.934930185 -9.648246630 10.903337694
>
> C 5.934930185 -4.824105923 10.903337551
>
> C 2.523747802 -4.824105923 10.903337551
>
> C 5.047618117 -8.393304675 10.903251900
>
> C 5.047618117 -3.569164286 10.903251900
>
> C 1.636435735 -8.393304675 10.903251900
>
> C 1.636435735 -3.569164286 10.903251900
>
> C 1.636435656 -1.254904322 10.903247459
>
> C 5.047618039 -1.254904322 10.903247459
>
> C 5.047618039 -6.079045029 10.903247315
>
> C 1.636435656 -6.079045029 10.903247315
>
> C 3.411186108 -7.236172504 9.746119729
>
> C 3.411186108 -2.412032115 9.746119729
>
> C 0.03725 -7.236172504 9.746119729
>
> C 0.03725 -2.412032115 9.746119729
>
> C 4.160307394

[Pw_forum] neb.x

2016-11-02 Thread Marco Fronzi

Hi,

I am trying to run a neb calculation but I obtain the following error
message and an empty output file:

 "parsing_file_name: input.in

forrtl: severe (24): end-of-file during read, unit 99, file
/short/sb4/mxf562/QE/DIAMOND/CO-110-neb/input.in"

my input file is :

BEGIN

 BEGIN_PATH_INPUT



   restart_mode  = 'from_scratch'

   string_method = 'neb',

   nstep_path= 20,

   ds= 2.D0,

   opt_scheme= "broyden",

   num_of_images = 5,

   k_max = 0.3D0,

   k_min = 0.2D0,

   CI_scheme = "auto",

   path_thr  = 0.1D0,

   first_last_opt= .TRUE.,

 /

 END_PATH_INPUT

 BEGIN_ENGINE_INPUT

 

   prefix = "CO-110"

  outdir = "/tmp",

   pseudo_dir = "/home/562/mxf562/QEpseudo/upf_files",

/

 

   ibrav  = 0,

   celldm(1)  = 1.D0,

   nat= 129,

   ntyp   = 2,

   ecutwfc= 20.0D0,

   ecutrho= 100.0D0,

   occupations= "smearing",

   degauss= 0.03D0,

 /

 

   conv_thr= 1.D-8,

   mixing_beta = 0.3D0,

 /

 

   pot_extrapolation = "second_order",

   wfc_extrapolation = "second_order",

 /

 ATOMIC_SPECIES

 C  6  C.pbe-n-rrkjus_psl.0.1.UPF

 O  8  O.pbe-n-rrkjus_psl.0.1.UPF

 BEGIN_POSITIONS

 FIRST_IMAGE

 ATOMIC_POSITIONS {Angstrom}

C 3.411186108 -2.412031797 14.570260262

C 3.411186108 -7.236172822 14.570260262

C 0.03725 -2.412031797 14.570260262

C 0.03725 -7.236172822 14.570260262

C 4.160307394 -1.157185567 14.570256637

C 4.160307394 -5.981326593 14.570256637

C 0.749125011 -1.157185567 14.570256637

C 0.749125011 -5.981326593 14.570256637

C 4.160307595 -3.666882866 14.570255768

C 4.160307595 -8.491023891 14.570255768

C 0.749125213 -3.666882866 14.570255768

C 0.749125213 -8.491023891 14.570255768

C 3.411184074 -4.824106915 14.472452362

C 3.411184074 -9.648247940 14.472452362

C 0.01692 -4.824106915 14.472452362

C 0.01692 -9.648247940 14.472452362

C 2.523748577 -9.648245144 13.413034799

C 5.934930959 -9.648245144 13.413034799

C 5.934930959 -4.824104437 13.413034656

C 2.523748577 -4.824104437 13.413034656

C 5.934930185 -2.412035410 13.315407889

C 5.934930185 -7.236176436 13.315407889

C 2.523747802 -2.412035410 13.315407889

C 2.523747802 -7.236176436 13.315407889

C 1.636435735 -1.157093774 13.315322239

C 5.047618117 -1.157093774 13.315322239

C 5.047618117 -5.981234481 13.315322095

C 1.636435735 -5.981234481 13.315322095

C 5.047618039 -3.666974517 13.315317653

C 5.047618039 -8.491115542 13.315317653

C 1.636435656 -3.666974517 13.315317653

C 1.636435656 -8.491115542 13.315317653

C 0.03725 -9.648243017 12.158190068

C 3.411186108 -9.648243017 12.158190068

C 3.411186108 -4.824102310 12.158189924

C 0.03725 -4.824102310 12.158189924

C 0.749125011 -8.393396787 12.158186442

C 4.160307394 -8.393396787 12.158186442

C 4.160307394 -3.569256080 12.158186299

C 0.749125011 -3.569256080 12.158186299

C 0.749125213 -1.254812671 12.158185574

C 4.160307595 -1.254812671 12.158185574

C 4.160307595 -6.078953378 12.158185430

C 0.749125213 -6.078953378 12.158185430

C 0.01692 -2.412036720 12.060382167

C 3.411184074 -2.412036720 12.060382167

C 3.411184074 -7.236177427 12.060382024

C 0.01692 -7.236177427 12.060382024

C 5.934930959 -2.412034243 11.000964461

C 2.523748577 -2.412034243 11.000964461

C 5.934930959 -7.236174632 11.000964461

C 2.523748577 -7.236174632 11.000964461

C 2.523747802 -9.648246630 10.903337694

C 5.934930185 -9.648246630 10.903337694

C 5.934930185 -4.824105923 10.903337551

C 2.523747802 -4.824105923 10.903337551

C 5.047618117 -8.393304675 10.903251900

C 5.047618117 -3.569164286 10.903251900

C 1.636435735 -8.393304675 10.903251900

C 1.636435735 -3.569164286 10.903251900

C 1.636435656 -1.254904322 10.903247459

C 5.047618039 -1.254904322 10.903247459

C 5.047618039 -6.079045029 10.903247315

C 1.636435656 -6.079045029 10.903247315

C 3.411186108 -7.236172504 9.746119729

C 3.411186108 -2.412032115 9.746119729

C 0.03725 -7.236172504 9.746119729

C 0.03725 -2.412032115 9.746119729

C 4.160307394 -5.981326275 9.746116104

C 4.160307394 -1.157185885 9.746116104

C 0.749125011 -5.981326275 9.746116104

C 0.749125011 -1.157185885 9.746116104

C 4.160307595 -8.491023573 9.746115236

C 4.160307595 -3.666883184 9.746115236

C 0.749125213 -8.491023573 9.746115236

C 0.749125213 -3.666883184 9.746115236

C 3.411184074 -9.648247622 9.648311829

C 3.411184074 -4.824107233 9.648311829

C 0.01692 -9.648247622 9.648311829

C 0.01692 -4.824107233 9.648311829

C 2.523748577 -4.824104437 8.588894267

C 5.934930959 -4.824104437 8.588894267

C 5.934930959 -9.648245144 8.588894123

C 2.523748577 -9.648245144 8.588894123

C 5.934930185 -7.236176118 8.491267356

C 5.934930185 -2.412035728 8.491267356

C 2.523747802 -7.236176118 8.491267356

C 2.523747802 -2.412035728 8.491267356

C 1.636435735

[Pw_forum] method to create high-symmetry k-paths?

[Pw_forum] problem in post-processing: charge density minus superposition of atomic densities

[Pw_forum] plot charge density individually

[Pw_forum] 6.0 + environ

Re: [Pw_forum] Is there any effective way to reduce memory requirements in ph.x calculation?

Re: [Pw_forum] neb.x

[Pw_forum] neb.x

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