[QE-users] Regarding Relaxing atomic positions with version 6.8

[박민규]

Dear Konda,

Try either
diago_david_ndim = 4
or
diagonalization = ‘cg’

HTH,
==================================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
==================================================

On 25 Aug 2021, at 5:25 PM, Kondaiah Samudrala <konda.physics at gmail.com<mailto:konda.physics at gmail.com>> wrote:

Dear all,
I am a regular user of Quantum espresso and Recently, I am facing problems with NSCF and relaxation calculations for standard structures. Below I am showing you the error and my input
 (Especially, this situation isobserving with version 6.7 and 6.8 onwards)
     WARNING: integrated charge=   304.00358018, expected=   304.00000000

     total energy              =    -612.80361003 Ry
     estimated scf accuracy    <       0.02578315 Ry

     iteration #  6     ecut=    90.00 Ry     beta= 0.30
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  cdiaghg (205):
      problems computing cholesky
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='silicon',
    etot_conv_thr = 5.0D-7
    forc_conv_thr = 5.0D-3
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/konda/Work/PWSCF/Psuedo/lda',
    outdir='./tmp'
 /
&system
    ibrav=  0,
    nat=  76, ntyp= 1,
    ecutwfc =90
    occupations='smearing'
    smearing='gaussian'
    degauss=0.000734986
 /
 &electrons
   conv_thr =  1.0d-10
    mixing_beta = 0.3
 /
&ions
/
ATOMIC_SPECIES
Si 28.0855 14_Si.upf
CELL_PARAMETERS (Angstrom)
    16.708967320     0.000000000     0.000000000
     8.354483660    14.470390170     0.000000000
     0.000000000     0.000000000    20.000000000
ATOMIC_POSITIONS (Angstrom)
Si     0.000000     0.000000     8.450871
Si    10.553032    14.216524     8.892564
Si     3.517677     1.523199     8.450871
Si     5.716226     1.269332     8.892564
Si     7.035355     3.046398     8.450871
Si     9.233903     2.792531     8.892564
Si    10.553032     4.569597     8.450871
Si    12.751580     4.315730     8.892564
Si    14.070709     6.092796     8.450871
Si    16.269258     5.838929     8.892564
Si    17.588387     7.615995     8.450871
Si    19.786935     7.362128     8.892564
Si    21.106064     9.139194     8.450871
Si     6.595645     8.885327     8.892564
Si     7.914774    10.662393     8.450871
Si    10.113322    10.408526     8.892564
Si    11.432451    12.185592     8.450871
Si    13.631000    11.931725     8.892564
Si    14.950129    13.708791     8.450871
Si    17.148677    13.454924     8.892564
Si    10.113322     0.761599     8.450871
Si    12.311871     0.507733     8.892564
Si    13.631000     2.284798     8.450871
Si    15.829548     2.030932     8.892564
Si    17.148677     3.807997     8.450871
Si     2.638258     3.554131     8.892564
Si     3.957387     5.331196     8.450871
...
---
K_POINTS automatic
 8 8 1 0 0 0

Kindly suggest to me a possible solution. Thanks in advance

With Regads,
Konda

Dr. Samudrala Appalakondaiah
Postdoctoral Researcher
Department of Physics,
University of Seoul, Seoul 02504
South Korea
Phone no : +821028514541
Google Scholar ID: https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en
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