[QE-developers] A problem about hse functional

[Shuyang Yang]

Thanks so much ! When I fix that with qe-6.0, a new problem occurs：

 stopping ...
     Error in routine electrons (1):
     dexx is negative!   Check that exxdiv_treatment is appropriate for the system

So I am confused that what  exxdiv_treatment should I use ?
Currently my setting is below:

&control
 title='scf',
 calculation='scf',
pseudo_dir='/home-research/shuyang/pseudo',
prefix='eus',
 outdir='./tmp',
 tprnfor=.true.,
 etot_conv_thr=0.0001,
/
&system
 input_dft='hse',
 nbnd = 24,
 ecutwfc=60,
ecutfock=100,
 ibrav=0,
 nat=2,
 ntyp=2,     starting_magnetization(1)=1,
 exxdiv_treatment= gygi-baldereschi
/
&electrons
 conv_thr=1.0e-10,
 mixing_beta=0.7,
/
&ions
/
&cell
/
ATOMIC_SPECIES
Eu 151.964 Eu.pbe-tm-dc.UPF
S 32.065 S.pbe-tm-gipaw-new-dc.UPF
ATOMIC_POSITIONS crystal
Eu  0     0     0
S 0.5      0.5      0.5
K_POINTS automatic
 4 4 4 0 0 0            
CELL_PARAMETERS angstrom
-0.00000000      2.985      2.985
2.985     -0.00000000      2.985
2.985      2.985      0.00000000


> 在 2018年4月19日，下午4:13，Paolo Giannozzi <p.giannozzi at gmail.com> 写道：
> 
> On Sun, Apr 15, 2018 at 2:53 PM, Shuyang Yang <shuyang1 at andrew.cmu.edu <mailto:shuyang1 at andrew.cmu.edu>> wrote:
> 
> 
> Error in routine mp_start_bands (1):
>      n. of band groups  must be equal to parent_nproc if 3D-FFTs are used. To remove that restriction, recompile without __USE_3D_FFT flag. 
> 
> How can I fix this ?
> 
> it looks like you have compiled with flag -D__USE_3D_FFT flag, that works only if you have one band per processor. So you should follow what it says: either recompile without that flag,or use a single band per processor
> 
> Paolo
> 
> 
> Thanks so much !
> 
> Best,
> Sunny
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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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