The only thing I can think of is disabling adaptive_threshold, or
changing its parameters
hth
On 04/04/2019 12:10, Prasenjit Ghosh wrote:
I realized that the cell parameters are missing.
Here they are:
CELL_PARAMETERS bohr
5.55357915495 0.000000000 0.000000000
-2.77678957747500000000 4.80954063011441531183 0.000000000
0.000000000 0.000000000 34.117402123
On Thu, 4 Apr 2019 at 13:12, Prasenjit Ghosh <[email protected]
<mailto:[email protected]>> wrote:
These are norm-conserving pseudopotentials from pseudo-dojo.
With regards,
Prasenjit
On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi <[email protected]
<mailto:[email protected]>> wrote:
Which pseudopotentials are you using? ultrasoft or norm-conserving?
Paolo
On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh
<[email protected] <mailto:[email protected]>> wrote:
Dear all,
I am using qe-6.3 to perform hybrid calculations using gau-PBE.
My system is magnetic and metallic.
The problem that I am facing is that the "dexx" is not
converging. The smallest value it goes to is 0.00011633 Ry.
The variation of "dexx" is given below:
est. exchange err (dexx) = 0.00208322 Ry
est. exchange err (dexx) = 0.00056558 Ry
est. exchange err (dexx) = 0.00025778 Ry
est. exchange err (dexx) = 0.00015787 Ry
est. exchange err (dexx) = 0.00012726 Ry
est. exchange err (dexx) = 0.00012170 Ry
est. exchange err (dexx) = 0.00011830 Ry
est. exchange err (dexx) = 0.00011673 Ry
est. exchange err (dexx) = 0.00011645 Ry
est. exchange err (dexx) = 0.00011667 Ry
est. exchange err (dexx) = 0.00011639 Ry
est. exchange err (dexx) = 0.00011646 Ry
est. exchange err (dexx) = 0.00011750 Ry
est. exchange err (dexx) = 0.00011779 Ry
est. exchange err (dexx) = 0.00011697 Ry
est. exchange err (dexx) = 0.00011673 Ry
est. exchange err (dexx) = 0.00011683 Ry
est. exchange err (dexx) = 0.00011692 Ry
est. exchange err (dexx) = 0.00011699 Ry
est. exchange err (dexx) = 0.00011544 Ry
est. exchange err (dexx) = 0.00011540 Ry
est. exchange err (dexx) = 0.00011640 Ry
est. exchange err (dexx) = 0.00011707 Ry
est. exchange err (dexx) = 0.00011741 Ry
est. exchange err (dexx) = 0.00011642 Ry
est. exchange err (dexx) = 0.00011633 Ry
est. exchange err (dexx) = 0.00011662 Ry
est. exchange err (dexx) = 0.00011663 Ry
est. exchange err (dexx) = 0.00011808 Ry
est. exchange err (dexx) = 0.00011663 Ry
est. exchange err (dexx) = 0.00011557 Ry
est. exchange err (dexx) = 0.00011635 Ry
est. exchange err (dexx) = 0.00011650 Ry
est. exchange err (dexx) = 0.00011681 Ry
est. exchange err (dexx) = 0.00011631 Ry
est. exchange err (dexx) = 0.00011668 Ry
est. exchange err (dexx) = 0.00011657 Ry
Can you please let me know what parameters (apart from those
related to smearing) in the input file can be used to
control the convergence of the fock integral ?
The following is my input file:
&control
calculation = 'relax'
prefix='titanium_${a}'
pseudo_dir = './'
outdir='./tmp'
/
&system
ibrav=0, nat= 3, ntyp= 3, nspin= 2,
ecutwfc =80, occupations= 'smearing',
starting_magnetization(1)= 1.0d0,
starting_magnetization(2)=-1.0d0,
smearing= 'mv', degauss= 0.007
exxdiv_treatment='none'
input_dft='gaupbe'
nqx1=5,nqx2=5,nqx3=1
x_gamma_extrapolation=.false.
ecutfock=90.0d0
/
&electrons
electron_maxstep = 100
diagonalization='cg'
mixing_mode = 'local-TF'
mixing_beta = 0.2
conv_thr = 1.0d-8
adaptive_thr=.true.
/
&ions
ion_dynamics='damp'
/
ATOMIC_SPECIES
Ti1 47.867 Ti.upf
Ti2 47.867 Ti.upf
C 12.01 C.upf
CELL_PARAMETERS bohr
${a} 0.000000000 0.000000000
-${bx} ${by} 0.000000000
0.000000000 0.000000000 34.117402123
ATOMIC_POSITIONS (crystal)
Ti1 0.333333333 0.666666667 0.568980897
Ti2 0.333333333 0.666666667 0.431019103
C -0.000000000 -0.000000000 0.500000000
K_POINTS {automatic}
15 15 1 0 0 0
With regards,
Prasenjit
--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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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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PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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