date:20201130

Re: [QE-users] convergence problem

2020-11-30 Thread Nicola Marzari




This:
https://www.materialscloud.org/work/tools/qeinputgenerator

and reducing the mixing

On 30/11/2020 21:42, Sohail Ahmad via users wrote:

Dear QE users,
Please have a look at the scf file and suggest measures so as it could get 
converge


   calculation = 'scf',
   restart_mode = 'from_scratch',
   prefix = 'NiCrSi',
   pseudo_dir = '/home/sohail/pseudo',
   outdir = './OUT',
/

  ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB = 
0.0, cosBC = 0.0, cosAC = 0.0,
   nat = 3, ntyp = 3,
   ecutwfc = 75,
   ecutrho = 300,
   nbnd = 25,
   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/

   mixing_beta = 0.3,
   conv_thr = 1.0d-9,
   electron_maxstep = 999,
/
ATOMIC_SPECIES
Cr  51.99  Cr.pbe-sp-van.UPF
Si  28.08  Si.pbe-n-van.UPF
Ni  58.69  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS  {alat}
Cr   0.  0.  0.
Si   0.5000  0.5000  0.5000
Ni   0.2500  0.2500  0.2500
K_POINTS AUTOMATIC
16 16 16 0 0 0




-

Sohail Ahmad

Department of Physics

King Khalid University

Saudi Arabia



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https://lists.quantum-espresso.org/mailman/listinfo/users



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[QE-users] convergence problem

2020-11-30 Thread Sohail Ahmad via users

Dear QE users,
Please have a look at the scf file and suggest measures so as it could get 
converge


  calculation = 'scf',
  restart_mode = 'from_scratch',
  prefix = 'NiCrSi',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
/

 ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB = 
0.0, cosBC = 0.0, cosAC = 0.0,
  nat = 3, ntyp = 3,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 25,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/

  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 999,
/
ATOMIC_SPECIES
Cr  51.99  Cr.pbe-sp-van.UPF
Si  28.08  Si.pbe-n-van.UPF
Ni  58.69  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS  {alat}
Cr   0.  0.  0.
Si   0.5000  0.5000  0.5000
Ni   0.2500  0.2500  0.2500
K_POINTS AUTOMATIC
16 16 16 0 0 0 




-

Sohail Ahmad

Department of Physics

King Khalid University

Saudi Arabia



___
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Re: [QE-users] QE didn't generate output files in scf calculation

2020-11-30 Thread M.Golmoammadi

yes, I renamed that file and I had scf.out but it was completely empty.
Thanks for your advice. Definitely I try working in BURAI as what you
recommended.

On Sun, Nov 29, 2020 at 12:16 AM Husak Michal  wrote:

> I expect you had renamed your input to scf.in ...
> I expect the scf.out was not created ...
>
> Sound like problem with MPI or quantum espresso on your system.
> I am not a Linux specialist (i use Linux only on supercomputers).
> Try quantum espresso on Windows or ask some Linux people for asistance 
>
> Strange your system makes 4 core run impossible ...
> 
> From: users  on behalf of
> M.Golmoammadi 
> Sent: Saturday, November 28, 2020 6:15:04 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] QE didn't generate output files in scf calculation
>
> Firstly, Thanks for your help. I entered your recommended code, but again
> I didn't receive output file. I attached the picture of the error. Also. it
> is noteworthy to mention that I use VMware Workstation Pro and Ubunthu for
> running quantum espresso calculations. I would be really thankful If you
> could help me to find how I can solve this problem and run scf calculation.
> Thanks
> Mahsa
> [Capture.JPG]
>
> On Sat, Nov 28, 2020 at 12:53 AM Husak Michal  > wrote:
> Sorry
> The sintax is:
> mpirun -np 4 pw.x < scf.in > scf.out
> You work probably on Linux ...
>
> On Windows you can use
> pw.exe < scf.in > scf.out
>
> MP is set defalut to 4 ... Can be controled by enviromental variable.
> MPI run on Windows is a bit complex (I can send .bat Monday).
>
> If you know nothing about Quantum Espresso I suggest to start under
> Windows wit BURAI user interface, before you start to do things manualy ...
>
> Michal
> 
> From: users  users-boun...@lists.quantum-espresso.org>> on behalf of M.Golmoammadi <
> mahsa.arad1...@gmail.com>
> Sent: Friday, November 27, 2020 8:55:53 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] QE didn't generate output files in scf calculation
>
> I do that, but I received this error: How can I run this file??
>
>  No executable was specified on the mpirun command line.
>
> Aborting.
>
> On Fri, Nov 27, 2020 at 10:33 PM Husak Michal  >> wrote:
> Correct sintax:
> mpirun -np 4 < scf.in > scf.out
> Check documentatio. The filenames are not paramsters, but IO sources ..
> 
> From: users  users-boun...@lists.quantum-espresso.org> users-boun...@lists.quantum-espresso.org users-boun...@lists.quantum-espresso.org>>> on behalf of M.Golmoammadi <
> mahsa.arad1...@gmail.com mahsa.arad1...@gmail.com>>
> Sent: Friday, November 27, 2020 7:50:58 PM
> To: users@lists.quantum-espresso.org users@lists.quantum-espresso.org> >
> Subject: [QE-users] QE didn't generate output files in scf calculation
>
> Hi
> I am new to quantum espresso, and as the first step, I wanna calculate SCF
> file calculation and get output files.
> I entered the following command in the terminal, but after passing up to 8
> hours I didn't have any output file. Can you help me to solve this problem??
> ==
> entered command:
> $ $ mpirun -np 2 pw.x Sample-1.pw.in<
> http://Sample-1.pw.in> Sample-a.pw.out
>
> what appeared in terminal:
> Program PWSCF v.6.3 starts on 26Nov2020 at 10:12:45
>
>  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);
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>   URL http://www.quantum-espresso.org<
> 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 2 processors
>
>  MPI processes distributed on 1 nodes
>  R & G space division:  proc/nbgrp/npool/nimage =   2
>  Waiting for input...
>
>
> thanks ahead
> Mahsa Golmohammadi
> Amirkabir University of Technology
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
> http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org users@lists.quantum-espresso.org> >
> https://lists.quantum-espresso.org/mailman/listinfo/users
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<
>

[QE-users] Error wrong ibrav

2020-11-30 Thread Diship Srivastava

Hi,
I am doing band calculation for FeOOH unit cell. During band
calculation I am getting following error :

 Error in routine find_bz_type (1):
 Wrong ibrav

I used the same input file to do scf  and nscf run which turn out to be fine.
 Any suggestions on how to remove this error. I am using v.6.5 . Input
file is below:


calculation   = "bands"
forc_conv_thr =  1.0e-04
  etot_conv_thr =   1.0d-04
nstep = 201
outdir= "./out"
prefix= "goethite"
pseudo_dir= "./pseudo"
title = "t1(bands)"
!tprnfor   = .TRUE.
!tstress   = .TRUE.
wf_collect= .TRUE.
  verbosity = 'high'
!  restart_mode = "restart"
/


! orthorhobic
!a = 3.05611900
!b = 4.64196100
!c = 10.05552300
!cosAB = 0
!cosBC = 0
!cosAC = 0
! see cell parameters
ibrav = 0
celldm(1) = 5.77522794
degauss   =  1.0e-02
! ecutrho and ecurtwfc from 10.1007/s00269-013-0648-7
ecutrho   =  480
ecutwfc   =  40
nat   = 16
nspin = 2
ntyp  = 4
occupations   = "smearing"
smearing  = "gaussian"
starting_magnetization(1) =  3.0e-01
starting_magnetization(2) = -3.0e-01
lda_plus_u= .TRUE.
hubbard_u(1)  =  3.34000e+00
hubbard_u(2)  =  3.34000e+00
/


conv_thr =  1.0e-08
electron_maxstep = 1001
mixing_beta  =  4.0e-01
!startingpot  = "atomic"
!startingwfc  = "atomic+random"
/

ATOMIC_SPECIES
Fe255.84500  Fe.pbe-nd-rrkjus.UPF
Fe155.84500  Fe.pbe-nd-rrkjus.UPF
H   1.00794  H.pbe-rrkjus.UPF
O  15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Fe1   2.30343222652.06337923843.5806769921
Fe2   2.30397236130.25437286238.6238041820
Fe1   0.76833749852.57179966066.5059552508
Fe2   0.76661470774.38076406201.4628296669
H 0.76826072474.16588357534.1153783559
H 0.76752206582.78643516519.1595637908
H 2.30407883640.46932363575.9713206338
H 2.30245970621.84867812600.9270385757
O 0.76692826950.87905503063.0607182534
O 0.76857281631.43856667198.1038441280
O 2.30421455123.75611739887.0259160214
O 2.30263744593.19658345721.9827875932
O 0.76871636043.22367142284.4657949860
O 0.76740861603.72858063159.5099552232
O 2.30398771071.41151961205.6208495642
O 2.30223194460.90653296370.5766658842

CELL_PARAMETERS (alat=  5.77522794)
   1.005025461  -0.51028  -0.01274
  -0.77730   1.516454851   0.92518
  -0.04200   0.000199856   3.300381472

K_POINTS {crystal_b}
16
gG 20
X  20
S  20
Y  20
gG 20
Z  20
U  20
R  20
T  20
Z  0
Y  20
T  0
U  20
X  0
S  20
R  0




-- 
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] convergence problem

[QE-users] convergence problem

Re: [QE-users] QE didn't generate output files in scf calculation

[QE-users] Error wrong ibrav

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