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

[Timrov Iurii]

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
________________________________
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
————————————————————————

_______________________________________________
developers mailing list
developers at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/developers
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20200814/82731661/attachment.html>