[QE-users] PP of I from PSlib

[Dr. K. C. Bhamu]

Hii List,

I tried to get PP of "I" from PSlibrary  and I could not get UPF format
instead I am getting "I.pbe-n-rrkjus_psl.1.0.0.UPF.xml".
Could someone please suggest me how may I have PP of "I" from 1.0.0 version
in UPF format ?
Also, SSSP library do not have uspp for "I".

regards
Bhamu


K. C. Bhamu
CSIR-NCL, Pune
India
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[QE-users] Re2: Problem with ecutwfc, Error in routine ggen 1 (299008): too many g-vectors

[Lucas Nicolás Lodeiro Moraga]

Sorry I forgot to put the link where I have the files.

https://www.dropbox.com/sh/cudj1bc7cqef4dk/AAB0CNoU7BiVX3mU_eTvUvPwa?dl=0

I run the input in 6.1 and 5.3 versions, and in a variety of number of
cores.
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Re: [QE-users] vc-relax Convergence problem with 'TS' VdW correction

[Nicola Marzari]

First I would try to have a much, much tighter convergence threshold
than conv_thr = 1.0d-6; I think we use as a standard 0.2d-9 times
the number of atoms - so in your case 4.0d-9, rather than
1.0d-6. If your selfconsistency is poor, your forces are noisy, and the
relaxation slow.

I also note that there is a variable called
ts_vdw_econv_thr ; not sure what it does, but seems relevant.

nicola




On 12/10/2018 16:36, Hooman Yaghoobnejad Asl wrote:

Dear all,
I'm experiencing a problem with total force minimization when 
the vdw_corr = 'TS' is used. Without the vdw_corr option, force 
minimization completes smoothly, as shown below:


      Total force =     0.144455     Total SCF correction =     0.002938
      Total force =     0.096620     Total SCF correction =     0.004258
      Total force =     0.023833     Total SCF correction =     0.000694
      Total force =     0.013572     Total SCF correction =     0.000196
      Total force =     0.013176     Total SCF correction =     0.000775
      Total force =     0.013520     Total SCF correction =     0.001316
      Total force =     0.013322     Total SCF correction =     0.000670
      Total force =     0.013164     Total SCF correction =     0.000897
      Total force =     0.013634     Total SCF correction =     0.000800
      Total force =     0.016822     Total SCF correction =     0.000639
      Total force =     0.015558     Total SCF correction =     0.000354
      Total force =     0.012359     Total SCF correction =     0.000858
      Total force =     0.009014     Total SCF correction =     0.000322
      Total force =     0.007140     Total SCF correction =     0.000338
      Total force =     0.006073     Total SCF correction =     0.000556
      Total force =     0.005047     Total SCF correction =     0.000465
      Total force =     0.004639     Total SCF correction =     0.50
      Total force =     0.003113     Total SCF correction =     0.000382
      Total force =     0.002225     Total SCF correction =     0.000268
      Total force =     0.001698     Total SCF correction =     0.000156
      Total force =     0.001505     Total SCF correction =     0.000372
      Total force =     0.001422     Total SCF correction =     0.000244
      Total force =     0.001442     Total SCF correction =     0.000420
However, after implementing the VdW correction, it seems that the forces 
cannot be minimized further even after 200 ionic steps:


      Total force =     0.146620     Total SCF correction =     0.003488
      Total force =     0.108842     Total SCF correction =     0.004843
      Total force =     0.069519     Total SCF correction =     0.000923
      Total force =     0.016339     Total SCF correction =     0.002655
      Total force =     0.015353     Total SCF correction =     0.001041
      Total force =     0.016188     Total SCF correction =     0.000361
      Total force =     0.016350     Total SCF correction =     0.000832
      Total force =     0.015878     Total SCF correction =     0.001654
      Total force =     0.016273     Total SCF correction =     0.000560
      Total force =     0.016349     Total SCF correction =     0.000406
      Total force =     0.015879     Total SCF correction =     0.001403
      .
      .
      .
      .
      Total force =     0.015866     Total SCF correction =     0.001214
      Total force =     0.016279     Total SCF correction =     0.000263
      Total force =     0.016351     Total SCF correction =     0.000394
      Total force =     0.015879     Total SCF correction =     0.000394
      Total force =     0.016277     Total SCF correction =     0.001323
      Total force =     0.016347     Total SCF correction =     0.000194
      Total force =     0.015878     Total SCF correction =     0.000606
I was wondering if anyone can make a comment on this? I'm using QE 6.2 
on a cluster. Input copied below:

  
                        title = 'Li0.5NiO2 NCPP FM VdW ' ,
                  calculation = 'vc-relax' ,
                  max_seconds = 86300 ,
               !    wf_collect = .true. ,
                       outdir = '/' ,
                       wfcdir = '/' ,
                   pseudo_dir = '/scratch/05246/pseudo/' ,
!restart_mode = 'restart' ,
                       prefix = 'LNO' ,
                      disk_io = 'low' ,
                    verbosity = 'high' ,
nstep = 200 ,
  /
  
                        ibrav = 0,
                    celldm(1) = 1.889726,
                          nat = 21,
                         ntyp = 3,
                      ecutwfc = 80 ,
                      ecutrho = 320 ,
                 occupations = 'smearing' ,
                      degauss = 0.001 ,
                     smearing = 'gaussian' ,
                        nspin = 2 ,
    starting_magnetization(1) = 0.25,
              vdw_corr = 'TS' ,
  /
  
             electron_maxstep = 500,
                     conv_thr = 1.0d-6 ,
/
  
/
  
/
CELL_PARAMETERS {alat}
   5.79   

[QE-users] Electric Field

[Ubaid Mohd]

Dear experts,
 I am doing electronic structure calculations of van der
Waal heterostructure devices. I have done all vc-relaxation and electronic
structure calculations. Now I want to introduce an external electric field
perpendicular to the 2D system. I have been work on the tutorial examples
related to the electric field given in the espresso.
How should I start the electric field calculations? Can I start scf
calculations with the relaxed parameters for electric field or I have to
relax the system for each value of the electric field?

I would appreciate any help on the subject.
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[QE-users] vc-relax Convergence problem with 'TS' VdW correction

[Hooman Yaghoobnejad Asl]

Dear all,
I'm experiencing a problem with total force minimization when the vdw_corr
= 'TS' is used. Without the vdw_corr option, force minimization completes
smoothly, as shown below:

 Total force = 0.144455 Total SCF correction = 0.002938
 Total force = 0.096620 Total SCF correction = 0.004258
 Total force = 0.023833 Total SCF correction = 0.000694
 Total force = 0.013572 Total SCF correction = 0.000196
 Total force = 0.013176 Total SCF correction = 0.000775
 Total force = 0.013520 Total SCF correction = 0.001316
 Total force = 0.013322 Total SCF correction = 0.000670
 Total force = 0.013164 Total SCF correction = 0.000897
 Total force = 0.013634 Total SCF correction = 0.000800
 Total force = 0.016822 Total SCF correction = 0.000639
 Total force = 0.015558 Total SCF correction = 0.000354
 Total force = 0.012359 Total SCF correction = 0.000858
 Total force = 0.009014 Total SCF correction = 0.000322
 Total force = 0.007140 Total SCF correction = 0.000338
 Total force = 0.006073 Total SCF correction = 0.000556
 Total force = 0.005047 Total SCF correction = 0.000465
 Total force = 0.004639 Total SCF correction = 0.50
 Total force = 0.003113 Total SCF correction = 0.000382
 Total force = 0.002225 Total SCF correction = 0.000268
 Total force = 0.001698 Total SCF correction = 0.000156
 Total force = 0.001505 Total SCF correction = 0.000372
 Total force = 0.001422 Total SCF correction = 0.000244
 Total force = 0.001442 Total SCF correction = 0.000420
However, after implementing the VdW correction, it seems that the forces
cannot be minimized further even after 200 ionic steps:

 Total force = 0.146620 Total SCF correction = 0.003488
 Total force = 0.108842 Total SCF correction = 0.004843
 Total force = 0.069519 Total SCF correction = 0.000923
 Total force = 0.016339 Total SCF correction = 0.002655
 Total force = 0.015353 Total SCF correction = 0.001041
 Total force = 0.016188 Total SCF correction = 0.000361
 Total force = 0.016350 Total SCF correction = 0.000832
 Total force = 0.015878 Total SCF correction = 0.001654
 Total force = 0.016273 Total SCF correction = 0.000560
 Total force = 0.016349 Total SCF correction = 0.000406
 Total force = 0.015879 Total SCF correction = 0.001403
 .
 .
 .
 .
 Total force = 0.015866 Total SCF correction = 0.001214
 Total force = 0.016279 Total SCF correction = 0.000263
 Total force = 0.016351 Total SCF correction = 0.000394
 Total force = 0.015879 Total SCF correction = 0.000394
 Total force = 0.016277 Total SCF correction = 0.001323
 Total force = 0.016347 Total SCF correction = 0.000194
 Total force = 0.015878 Total SCF correction = 0.000606
I was wondering if anyone can make a comment on this? I'm using QE 6.2 on a
cluster. Input copied below:
 
   title = 'Li0.5NiO2 NCPP FM VdW ' ,
 calculation = 'vc-relax' ,
 max_seconds = 86300 ,
  !wf_collect = .true. ,
  outdir = '/' ,
  wfcdir = '/' ,
  pseudo_dir = '/scratch/05246/pseudo/' ,
! restart_mode = 'restart' ,
  prefix = 'LNO' ,
 disk_io = 'low' ,
   verbosity = 'high' ,
nstep = 200 ,
 /
 
   ibrav = 0,
   celldm(1) = 1.889726,
 nat = 21,
ntyp = 3,
 ecutwfc = 80 ,
 ecutrho = 320 ,
occupations = 'smearing' ,
 degauss = 0.001 ,
smearing = 'gaussian' ,
   nspin = 2 ,
   starting_magnetization(1) = 0.25,
 vdw_corr = 'TS' ,
 /
 
electron_maxstep = 500,
conv_thr = 1.0d-6 ,
/
 
/
 
/
CELL_PARAMETERS {alat}
  5.79   0.00   0.00
 -1.447500   2.507144   0.00
  0.00   0.00  14.221000
ATOMIC_SPECIES
   Ni   58.69000   Ni_ONCV_PBE-1.0.upf
O15.99000  O_ONCV_PBE-1.0.upf
   Li6.94000   Li_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
O   0.00   0.00   0.232000
O   0.00   0.00   0.768000
O   0.33   0.33   0.565333
O   0.33   0.33   0.101333
O   0.17   0.67   0.898667
O   0.17   0.67   0.434667
Ni 0.00   0.00   0.50
Ni 0.33   0.33   

Re: [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?

[BARRETEAU Cyrille]

Dear all

Yes we have recently aslo been faced with this type of error with version 6.2.1 
and 6.3.
Strangely sometimes (also depending on the machine!) the calculation runs 
normallly although the warning message is present, but sometimes it just 
crashes.

It was not present in the previous version where the spin-polarization.dat file 
still existed.

We are working on a systematic study of  the magnetic anisotrop in various 
systems and we get these erratic crashes depending on small variation of the 
input parameters.

Cyrille





Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE

+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email: cyrille.barret...@cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/


De : users [users-boun...@lists.quantum-espresso.org] de la part de Guido 
Menichetti [menichetti.gu...@gmail.com]
Envoyé : jeudi 11 octobre 2018 14:46
À : Quantum Espresso users Forum
Objet : Re: [QE-users] restarting a noncolinear calculation LSDA potential: not 
possible with PAW?

Dear all,

I met the same problem this morning using PAW pseudos.
I tried using the flag "lforcet=.true." and the error message was gone.
I do not think it solved the problem anyway. I will check the result with other 
pseudos.

Best regards,
Guido

Il giorno gio 11 ott 2018 alle ore 13:16 Paolo Giannozzi 
mailto:p.gianno...@gmail.com>> ha scritto:
On Thu, Oct 11, 2018 at 1:12 PM Christoph Wolf  
wrote:

 Error in routine read_scf (1):
 Reading PAW becsum

When changing PAW to NC pseudos it only throws the usual warning:

 Message from routine read_rhog:
 some spin components not found

Is this a bug or expected for PAW pseudos?

neither: nobody ever considered this case with PAW (USPP instead should work: 
see PP/examples/ForceTheorem_examplecase)

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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--
***
Guido Menichetti
Post-Doc researcher in Solid State Physics
Istituto Italiano di Tecnologia
Graphene Labs: Theory and technology of 2D materials
Address: Via Morego, 30, 16163 Genova
Email:   guido.meniche...@iit.it
 guido.meniche...@df.unipi.it
 menichetti.gu...@gmail.com

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