[QE-developers] Bug for U_projection_type = 'ortho-atomic'

[Max Amsler]

Thanks Iurii,
I recompiled with your recommended changes, but it the run no just hangs after reaching self consistency without reporting any error messages. Any idea what the reason could be?

Best
Max

> On 14 Aug 2020, at 11:00, Timrov Iurii <iurii.timrov at epfl.ch> wrote:
> 
> Dear Max,
> 
> Thank you for reporting the bug! It is easy to fix it, in PW/src/force_hub.f90, on line 438 replace
> IF (okvan) DEALLOCATE (dproj_us)
> by
> IF (ALLOCATED(dproj_us)) DEALLOCATE (dproj_us)
> 
> Another solution is to move
> IF (okvan) DEALLOCATE (dproj_us)
> before line 436
> 
> > starting_magnetization(1) = 5.
> 
> BTW, starting_magnetization should be in the range from -1 to +1.
> 
> Greetings,
> Iurii
> 
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334 <http://people.epfl.ch/265334>
> From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Max Amsler <amsler.max at gmail.com>
> Sent: Friday, August 14, 2020 9:04:27 AM
> To: General discussion list for Quantum ESPRESSO developers
> Subject: [QE-developers] Bug for U_projection_type = 'ortho-atomic'
>  
> Dear all,
> I have been trying to run a vc-relaxation with version 6.6 of QE, using the newly implemented U_projection_type = 'ortho-atomic’. After the SCF has converged and the forces on the atoms are about to be computed, pw.x crashes with an error complaining that an array is not being allocated:
> 
> forrtl: severe (153): allocatable array or pointer is not allocated
> Image              PC                Routine            Line        Source             
> pw.x               0000000000EA50B4  Unknown               Unknown  Unknown
> pw.x               0000000000757C94  dndtau_k_                 438  force_hub.f90
> pw.x               000000000074B521  force_hub_                160  force_hub.f90
> pw.x               00000000004C92ED  forces_                   116  forces.f90
> pw.x               00000000005CCE5C  run_pwscf_                172  run_pwscf.f90
> pw.x               000000000041005D  MAIN__                    106  pwscf.f90
> pw.x               000000000040FE92  Unknown               Unknown  Unknown
> libc-2.26.so       00002AAAB2F60F8A  __libc_start_main     Unknown  Unknown
> pw.x               000000000040FDAA  Unknown               Unknown  Unknown
> 
> pw.x was compiled on daint at CSCS, with the intel compiler version 19.0.1.144.
> 
> Running on 144 cores with -nk 4.
> 
> The input file is as follows:
> 
> ———————————————————————— 
>  &control
>     calculation='vc-relax'
>     restart_mode='from_scratch',
>     pseudo_dir = './',
>     outdir='./',
>     prefix='CrO2',
>     nstep=100,
>     disk_io='low',
>     max_seconds=79200
>     forc_conv_thr = 1.d-5
>     etot_conv_thr = 1.d-5
>  /
>  &system
> U_projection_type = 'ortho-atomic'
>     nspin = 2
>     starting_magnetization(1) = 5.
>     starting_magnetization(2) = 0.
>     ibrav= 0, 
>     nat=  6, 
>     ntyp = 2
>     nosym=.false.
>     ecutwfc  =  100.0 ,
>     ecutrho  = 1200.0 ,
>     occupations  =  'smearing' ,
>     smearing  =  'gaussian' ,
>     degauss  =  0.01 ,
>     lda_plus_u=.true.
>     lda_plus_u_kind     = 0,
>     Hubbard_U(1) = 6.5022
>  /
>  &electrons
>     conv_thr =  1.0d-12,
>     mixing_beta = 0.4,
>  /
>  &ions
>  /
>  &cell
>  press_conv_thr = 0.1
>  /
> ATOMIC_SPECIES
> Cr0 51.9961 Cr.pbe-spn-rrkjus_psl.1.0.0.UPF
> O  15.99   O.pbe-n-rrkjus_psl.1.0.0.UPF
> K_POINTS automatic
>    8 8 12         0    0    0
> CELL_PARAMETERS (angstrom)
>    4.515875669   0.000000000   0.000000000
>    0.000000000   4.515868266   0.000000000
>    0.000000000   0.000000000   3.010520517
> 
> ATOMIC_POSITIONS (crystal)
> Cr0 0.0000000000 0.0000000000 0.0000000000
> Cr0 0.5000000000 0.5000000000 0.5000000000
> O 0.3038809317 0.3038796501 0.0000000000
> O 0.8038809317 0.1961203369 0.5000000000
> O 0.6961190683 0.6961203499 0.0000000000
> O 0.1961190683 0.8038796501 0.5000000000
> ———————————————————————— 
> 
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