Re: [Pw_forum] Problems computing cholensky

[elchatz]

Hello Laurens Siemons,

Although I am not one of the experts, I had the same problem in one of  
the scf runs I was doing for a GW calculation. Because of the high  
number of bands and ecutwfc that I needed to use and in order to get  
any results, I had to run the simulation on 100 cores. The strange  
thing for me also was that the first one I tried run, but then nothing  
again. After a few weeks of trying I was notified by our cluster  
services that I should not use more than 60 cores as the I/O  
operations that are done by QE were too high and the disk could not  
cope. I gave up GW since then, but if there is a solution to this  
problem, I would like to hear it too :S


Eleni


Quoting Laurens Siemons :

> Dear all,
>
>
> I'm a master student chemistry and I'm using QE (v. 6.1) for a relax  
> calculation of a rutile 101 slab with a vacuum above it.
>
> I'm getting the famous error:
>
>
>   
> %%
>  Error in routine  cdiaghg (161):
>   problems computing cholesky
>   
> %%
>
> I've read almost every related topic on the forum that I could find  
> and I tried a lot already to overcome this, like:
> - changing values for ecutwfc and ecutrho
> - changing mixing_beta
> - changing functionals
> - Tried to run the calcualtion with other input files (anatase 101, 001...)
> - Changed diagonalization to 'cg' (In this case it calculates some  
> itterations but then crashes with the error: 'Error in routine  
> c_bands (1): >> too many bands are not converged')
>
> Nothing seems to help and I'm out of options... I even tried to run  
> a calculation of my predecessor (that has succeeded in the past) but  
> this also failed (he used an older version of QE though...).
>
> I'm postig my input file at the end here and I really hope somebody  
> can help me.
>
> Kind Regards,
> Laurens Siemons
>
> 
>   calculation = 'relax'
>   restart_mode = "from_scratch",
>   prefix   = "testen",
>   pseudo_dir =  
> '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'
>   outdir = '/data/antwerpen/204/vsc20442'
>   nstep = 100
> /
> 
>   ibrav = 0
>   A =4.59631
>   nat = 36
>   ntyp = 2
>   ecutwfc = 60
>   ecutrho = 600
> /
> 
>   electron_maxstep = 300
>   mixing_beta = 0.10
>   conv_thr =  1.0d-8
>   mixing_mode = 'local-TF'
>   diago_thr_init = 1e-4
> /
> 
>   ion_dynamics = 'bfgs'
>   ion_positions = 'default'
> /
> CELL_PARAMETERS {alat}
>   1.000   0.000   0.640859733133753
>   0.000   2.000   0.000
>   0.000   0.000   3.845158398802518
> ATOMIC_SPECIES
>O   15.99900   O.wc-n-kjpaw_psl.1.0.0.UPF
>   Ti   47.86700   Ti.wc-spn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS {crystal}
> Ti  -0.000  -0.000   0.075 0 0 0
> Ti  -0.000  -0.000   0.408
> Ti  -0.000   0.500   0.2416667
> Ti  -0.000  -0.000   0.2416667
> Ti  -0.000   0.500   0.075 0 0 0
> Ti  -0.000   0.500   0.408
> Ti   0.500   0.250   0.075 0 0 0
> Ti   0.500   0.250   0.408
> Ti   0.500   0.750   0.2416667
> Ti   0.500   0.250   0.2416667
> Ti   0.500   0.750   0.075 0 0 0
> Ti   0.500   0.750   0.408
>  O   0.3043030   0.1521515   0.0242828 0 0 0
>  O   0.3043030   0.1521515   0.35761616667
>  O   0.3043030   0.6521515   0.1909495
>  O   0.3043030   0.1521515   0.1909495
>  O   0.3043030   0.6521515   0.0242828 0 0 0
>  O   0.3043030   0.6521515   0.35761616667
>  O   0.6956970   0.3478485   0.4590505
>  O   0.6956970   0.3478485   0.2923838
>  O   0.6956970   0.8478485   0.12571716667 0 0 0
>  O   0.6956970   0.3478485   0.12571716667 0 0 0
>  O   0.6956970   0.8478485   0.4590505
>  O   0.6956970   0.8478485   0.2923838
>  O   0.8043030   0.0978485   0.0242828 0 0 0
>  O   0.8043030   0.0978485   0.35761616667
>  O   0.8043030   0.5978485   0.1909495
>  O   0.8043030   0.0978485   0.1909495
>  O   0.8043030   0.5978485   0.0242828 0 0 0
>  O   0.8043030   0.5978485   0.35761616667
>  O   0.1956970   0.4021515   0.12571716667 0 0 0
> 

Re: [Pw_forum] LPZ functional in ld1.x

[Paolo Giannozzi]

I don't think there is any such functional (in fact the code is
interpreting it as "no exchange" and "PZ=Perdew-Zunger correlation"). Where
did you find the output you report?

Paolo

On Fri, Feb 23, 2018 at 2:16 PM,  wrote:

>
> Hello all,
>
> Does anyone know what the LPZ XC functional is?
>
> 
>scalar relativistic calculation
>
>atomic number is 42.00
>dft =LPZ   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
>Exchange-correlation  = LPZ ( 0  1  0  0 0 0)
>mesh =1229 r(mesh) = 100.71859 a.u. xmin = -7.00 dx = 0.01250
>1 Ry =  13.60569193 eV, c = 137.03599966
> ---
>
> I can't find it in the functionals.f90 file or in libXC.
>
> Regards,
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] LPZ functional in ld1.x

[elchatz]

Hello all,

Does anyone know what the LPZ XC functional is?


   scalar relativistic calculation

   atomic number is 42.00
   dft =LPZ   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
   Exchange-correlation  = LPZ ( 0  1  0  0 0 0)
   mesh =1229 r(mesh) = 100.71859 a.u. xmin = -7.00 dx = 0.01250
   1 Ry =  13.60569193 eV, c = 137.03599966
---

I can't find it in the functionals.f90 file or in libXC.

Regards,


-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Problems computing cholensky

[Laurens Siemons]

Dear all,


I'm a master student chemistry and I'm using QE (v. 6.1) for a relax 
calculation of a rutile 101 slab with a vacuum above it.

I'm getting the famous error:


 %%
 Error in routine  cdiaghg (161):
  problems computing cholesky
 %%

I've read almost every related topic on the forum that I could find and I tried 
a lot already to overcome this, like:
- changing values for ecutwfc and ecutrho
- changing mixing_beta
- changing functionals
- Tried to run the calcualtion with other input files (anatase 101, 001...)
- Changed diagonalization to 'cg' (In this case it calculates some itterations 
but then crashes with the error: 'Error in routine c_bands (1): >> too many 
bands are not converged')

Nothing seems to help and I'm out of options... I even tried to run a 
calculation of my predecessor (that has succeeded in the past) but this also 
failed (he used an older version of QE though...).

I'm postig my input file at the end here and I really hope somebody can help me.

Kind Regards,
Laurens Siemons


  calculation = 'relax'
  restart_mode = "from_scratch",
  prefix   = "testen",
  pseudo_dir = 
'/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'
  outdir = '/data/antwerpen/204/vsc20442'
  nstep = 100
/

  ibrav = 0
  A =4.59631
  nat = 36
  ntyp = 2
  ecutwfc = 60
  ecutrho = 600
/

  electron_maxstep = 300
  mixing_beta = 0.10
  conv_thr =  1.0d-8
  mixing_mode = 'local-TF'
  diago_thr_init = 1e-4
/

  ion_dynamics = 'bfgs'
  ion_positions = 'default'
/
CELL_PARAMETERS {alat}
  1.000   0.000   0.640859733133753
  0.000   2.000   0.000
  0.000   0.000   3.845158398802518
ATOMIC_SPECIES
   O   15.99900   O.wc-n-kjpaw_psl.1.0.0.UPF
  Ti   47.86700   Ti.wc-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ti  -0.000  -0.000   0.075 0 0 0
Ti  -0.000  -0.000   0.408
Ti  -0.000   0.500   0.2416667
Ti  -0.000  -0.000   0.2416667
Ti  -0.000   0.500   0.075 0 0 0
Ti  -0.000   0.500   0.408
Ti   0.500   0.250   0.075 0 0 0
Ti   0.500   0.250   0.408
Ti   0.500   0.750   0.2416667
Ti   0.500   0.250   0.2416667
Ti   0.500   0.750   0.075 0 0 0
Ti   0.500   0.750   0.408
 O   0.3043030   0.1521515   0.0242828 0 0 0
 O   0.3043030   0.1521515   0.35761616667
 O   0.3043030   0.6521515   0.1909495
 O   0.3043030   0.1521515   0.1909495
 O   0.3043030   0.6521515   0.0242828 0 0 0
 O   0.3043030   0.6521515   0.35761616667
 O   0.6956970   0.3478485   0.4590505
 O   0.6956970   0.3478485   0.2923838
 O   0.6956970   0.8478485   0.12571716667 0 0 0
 O   0.6956970   0.3478485   0.12571716667 0 0 0
 O   0.6956970   0.8478485   0.4590505
 O   0.6956970   0.8478485   0.2923838
 O   0.8043030   0.0978485   0.0242828 0 0 0
 O   0.8043030   0.0978485   0.35761616667
 O   0.8043030   0.5978485   0.1909495
 O   0.8043030   0.0978485   0.1909495
 O   0.8043030   0.5978485   0.0242828 0 0 0
 O   0.8043030   0.5978485   0.35761616667
 O   0.1956970   0.4021515   0.12571716667 0 0 0
 O   0.1956970   0.4021515   0.4590505
 O   0.1956970   0.9021515   0.2923838
 O   0.1956970   0.4021515   0.2923838
 O   0.1956970   0.9021515   0.12571716667 0 0 0
 O   0.1956970   0.9021515   0.4590505
K_POINTS {automatic}
4 4 6 1 1 1

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum