[QE-users] Linear Response and TD-DFPT

2021-02-14 Thread Lucas Nicolás Lodeiro Moraga 
Hello all,
I am introducing myself into the Time Dependent DFT to compute UV-Vis
spectroscopy. Among the literature, I find that there are two
approximations for that, the Linear Response and the Real Time propagation
approaches...
But, in some codes like CP2K an Quantum ESpresso, the implemented methods
refer to TD-DFPT, which seems to be the linear response approach, but is
not clear to me if this is ok or wrong...
Does somebody know the differences and can give some insight or "simple"
references to clarify me?

Regards - Lucas Lodeiro
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Re: [QE-users] Fwd: error with qe 6.5

2021-02-14 Thread Paolo Giannozzi 
"decreasing" ?

On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra <
jccon...@icp.csic.es> wrote:

> Dear all,
>
> Even decreasing ecutwfc by two orders of magnitude the error remains the
> same. The PBE pseudopotentials are those included in
>
> https://www.materialscloud.org/discover/sssp/table/
> Please help.
>
>  Mensaje reenviado 
> Asunto: [QE-users] error with qe 6.5
> Fecha: Fri, 12 Feb 2021 13:49:24 +0100
> De: José Carlos Conesa Cegarra 
> 
> Responder a: Quantum ESPRESSO users Forum
>  
> Para: Quantum ESPRESSO users Forum 
> 
>
> Dear all,
>
> I have found (several times) this error with qe-6.5:
>
>
>  
> %%
>  Error in routine allocate_fft (1):
>  wrong ngm
>
>  
> %%
>
>  stopping ...
>
> The input file is attached. Please help
>
> --
> José C. Conesa
> Research Professor
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie, 2; Campus de Cantoblanco
> 28028 Madrid (Spain)
> Phone +34 915854766
>
>
>
>
> --
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>
>
> 
>  Libre
> de virus. www.avast.com
> 
> <#m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
> ___
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[QE-users] Fwd: error with qe 6.5

2021-02-14 Thread José Carlos Conesa Cegarra 

Dear all,

Even decreasing ecutwfc by two orders of magnitude the error remains the 
same. The PBE pseudopotentials are those included in


https://www.materialscloud.org/discover/sssp/table/

Please help.

 Mensaje reenviado 
Asunto: [QE-users] error with qe 6.5
Fecha:  Fri, 12 Feb 2021 13:49:24 +0100
De: José Carlos Conesa Cegarra 
Responder a: 	Quantum ESPRESSO users Forum 


Para:   Quantum ESPRESSO users Forum 



Dear all,

I have found (several times) this error with qe-6.5:

 %%
 Error in routine allocate_fft (1):
 wrong ngm
 %%

 stopping ...

The input file is attached. Please help

--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766



--
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virus.
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   calculation='scf'
   title='CoGeSnN4_U'
   restart_mode='from_scratch'
   outdir='./tmp'
   etot_conv_thr=1.0D-5
   pseudo_dir='../..'
/

   space_group=148, rhombohedral=.TRUE.
   A=8.6856, B=8.6856, C=8.6856
   cosAB=-0.0021014, cosAC=-0.0021014, cosBC=-0.0021014
   nat=19, ntyp=4
   starting_magnetization(1)=1, nspin=2
   ecutwfc=1.0D-6
   occupations='tetrahedra_opt'
   lda_plus_u=.TRUE.,Hubbard_U(1)=0.01,Hubbard_U(2)=0.01
/

/
ATOMIC_SPECIES
Co  59.0 Co_pbe_v1.2.uspp.F.UPF
N   14.0 N.pbe.theos.UPF
Ge  74.0 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF
Sn 120.0 Sn_pbe_v1.uspp.F.UPF

ATOMIC_POSITIONS crystal_sg
Co  0.00.00.0
N  -0.48261   -0.26780   -0.99868
N  -0.51739   -0.00132   -0.73220
N  -0.98743   -0.98331   -0.77013
N  -0.01257   -0.22987   -0.01669
N  -0.76645   -0.47954   -0.49898
N  -0.23355   -0.50102   -0.52046
N  -0.26651   -0.76957   -0.25152
N  -0.73349   -0.74848   -0.23043
N  -0.51528   -0.73873   -0.01378
N  -0.48472   -0.98622   -0.26127
N  -0.23402   -0.23402   -0.23402
Ge -0.00192   -0.24449   -0.24922
Ge -0.99808   -0.75078   -0.75551
Ge -0.49517   -0.504830.0
Ge -0.75545   -0.24455   -0.5
Sn -0.37211   -0.87601   -0.87826
Sn -0.24982   -0.75018   -0.5
Sn -0.37214   -0.37214   -0.37214

K_POINTS automatic
6 6 6  0 0 0
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Re: [QE-users] Too many bands are not converged

2021-02-14 Thread Reem Abdel-Kader Ibrahim 
Thank you very much Dr. Lorenzo Paulatto for your response. The nscf
process goes well after setting diago_thr_init to 1e-7, but when only using
*'ppcg'* diagonalization, the process also goes well. Now, should I only
change the diagonalization?

Regards,
Reem

On Tue, Feb 9, 2021 at 3:26 AM Lorenzo Paulatto <
lorenzo.paula...@sorbonne-universite.fr> wrote:

> In versions of QE before 6.7 the thereshold for diagonalization of nscf
> calculations can be too tight. Try to set it by hand by setting
> diago_thr_init t osome reasonable value, like 1e-7. Also, don't use 'cg'
> diagonalization unless energy is free in your country (you can try new
> algorithms like ppcg if you want, may be faster for nscf).
>
> regards
>
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - http://sf.net/p/d3q
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> On Feb 8 2021, at 10:48 pm, Reem Abdel-Kader Ibrahim 
> wrote:
>
> Dear users,
> I am working on doping graphene nanomesh with scandium. I did scf
> calculation and it did well. Then I ran nscf, but always got an error
> message: "*Too many bands are not converged*". I have tried to increase
> *ecutwfc* from 45 to 80 , but got the same error. Also, I have tried to
> decrease *conv_thr* to 1.0e-9, but the same error. However, I was working
> with the graphene nanomesh without Sc atom, and the scf and nscf
> calculations were doing well.
>
> The input files are following:
> scf.in:
> 
>  calculation = 'scf' ,
>  restart_mode = 'from_scratch' ,
>  pseudo_dir = '/psudo' ,
>  outdir = '/tmp',
>  prefix= 'gn.sc',
>  tstress = .true. ,
>  tprnfor = .true. ,
>   forc_conv_thr = 1.00e-03,
> wf_collect=.true.,
> nstep = 200,
> max_seconds = 65000 ,
>
>   verbosity = 'high' ,
>
> /
> 
>ibrav = 0,
>celldm(1) = 27.89615,
>  nat = 72,
> ntyp = 3,
> nspin=2,
>  starting_magnetization(1)= 0.5,
>
>  ecutwfc = 60.0 ,
>  ecutrho = 600.0 ,
> nbnd = 280,
>  occupations = 'smearing' ,
>  degauss = 0.002 ,
> smearing = 'fermi-dirac' ,
> /
> 
> conv_thr = 1.0e-8 ,
>  mixing_mode = 'local-TF' ,
>  mixing_beta = 0.2 ,
>  diagonalization = 'david' ,
>
> /
> 
>  ion_dynamics  = 'damp',
>  pot_extrapolation = 'second_order',
>  wfc_extrapolation = 'second_order',
>
> /
> CELL_PARAMETERS
>  0.8660254037844386   -0.5  0.0
>  0.86602540378443860.5  0.0
>  0.0 0.01.05
>
> ATOMIC_SPECIES
>   Sc 44.955912   Sc.pbe-spn-rrkjus_psl.1.0.0.UPF
>   C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF
>   H   1.00794H.pbe-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS (angstrom)
> Sc   0.075617968   0.289821895   0.0
> C1.841864350  -0.074257015   0.0
> C2.250599961  -1.349110971   0.0
> C2.237722708   1.230253072   0.0
> C3.644501279  -1.310104833   0.0
> C3.654938628   1.234205490   0.0
> C4.292823115  -2.522125909   0.0
> C4.298370551  -0.036748469   0.0
> C4.352481848   2.435357814   0.0
> C5.666428775  -2.501473702   0.0
> C5.678351741  -0.026836419   0.0
> C5.744806594   2.446140468   0.0
> C6.284959790  -3.754026165   0.0
> C6.337305147  -1.264814968   0.0
> C6.373876062   1.200778014   0.0
> C6.444521895   3.681593179   0.0
> C7.641960373  -3.764685380   0.0
> C7.705064112  -1.376983277   0.0
> C7.743671548   1.302833282   0.0
> C7.842694656   3.716345229   0.0
> C8.399892462  -4.905935272   0.0
> C8.259090301  -2.562973836   0.0
> C8.418611467   2.442431045   0.0
> C8.502099913   4.963849208   0.0
> C9.787113573  -4.746312031   0.0
> C9.900308327   5.039375902   0.0
> C   10.504273974  -5.938831678   0.0
> C   10.626663250  -3.602955133   0.0
> C   10.639641789   3.891306250   0.0
> C   10.653815005   6.207682579   0.0
> C   11.807843603  -5.601366538   0.0
> C   12.026935106   5.950104801   0.0
> C   11.974061635  -3.492126259   0.0
> C   11.955901485   3.683070230   0.0
> C   12.776605263  -4.653156326   0.0
> C   12.791049186

[QE-users] Installing Quantum-Espresso on Cluster running Scientific Linux (Red-Hat Derivative)

2021-02-14 Thread Syed Zain Mehmood Bukhari 
I have set-up a Computer Cluster for computational research work, the
specifications for the system are attached with this email. The system is
running on "Scientific Linux release 7.9 (Nitrogen)"
Kindly guide how to install quantum-espresso on this system ? and which
compiler will deliver the best compiled version of Quantum Espresso ?

[image: image.png]
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