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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Dear
</span><font size="2"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Akkarach</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">,</span></p>
<p><br>
</p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Try to converge better the ground-state calculation: use
</span><font size="2"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">conv_thr</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> in the range from 10^{-10} to 10^{-15}.</span></p>
<p><br>
</p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Indeed, as
</span><font style="font-family: Tahoma, serif, "EmojiFont";" size="2" face="Tahoma" color="black"><span style="font-size: 12pt; font-weight: normal; font-family: Arial, Helvetica, sans-serif;">Mahmoud</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">
suggested try to lower </span><font size="2"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">alpha_mix(1)</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> to 0.1 or so.</span></p>
<p><br>
</p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">In general, do you observe significant changes in the band structure of
</span><font size="2"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">SrCoO3</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> when you use a +U correction? Is it a "true metal" (i.e. experimentally
it is known to be metallic)? From my experience, converging phonons+U even for bulk Ni (which is a true metal) with U>2 eV is very problematic.</span></p>
<p><br>
</p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">HTH</span></p>
<p><br>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Iurii</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, November 26, 2021 2:48:16 PM<br>
<b>To:</b> asukserm@ictp.it; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Phonons for a metal with DFT+U at finite q-points</font>
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Dear Akkarach,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">
You may play with "alpha_mix(i)", where i is the iteration number.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">
HTH</div>
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Mahmoud</div>
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---------------------------------------</div>
<div>Mahmoud Payami</div>
<div>NSTRI, AEOI, Tehran, Iran</div>
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Email: mpayami@aeoi.org.ir</div>
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Phone: +98 (0)21 82066504</div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
From: Akkarach Sukserm via users <users@lists.quantum-espresso.org><br>
To: users@lists.quantum-espresso.org<br>
Date: Fri, 26 Nov 2021 13:55:59 +0100<br>
Subject: [QE-users] Phonons for a metal with DFT+U at finite q-points<br>
<div style="font-family: monospace, courier new, courier">Dear QE developer and users:<br>
<br>
I am trying to calculate phonons for a metal with DFT+U at finite q-points<br>
(different from Gamma) with the ph.x code. With a few exceptions (very low<br>
U), the self-consistent iteration of the phonon calculation does not<br>
converge.<br>
My system is a SrCoO3 which is a metal and ferromagnetic material. I use a<br>
DFT+U calculation for considering the magnetic atom (Co) including the<br>
smearing method for the metal system. I have tried to vary the parameters,<br>
such as U-parameter, k-point grid = 4x4x4 and 8x8x8, degauss of smearing,<br>
and pseudopotential types.<br>
A representative set of SCF and PH inputs are below.<br>
Do you have a suggestion or a method to solve this problem?<br>
Thank you in advance.<br>
<br>
Akkarach Sukserm<br>
ICTP, Italy<br>
<a href="mailto:asukserm%40ictp.it">asukserm@ictp.it</a><br>
<br>
----------------------------------------------------------------------<br>
&CONTROL<br>
calculation = "scf"<br>
forc_conv_thr = 1.00000e-04<br>
nstep = 100<br>
outdir = "./temp/"<br>
prefix = "prefix"<br>
pseudo_dir = "./PP_PAW_PBE"<br>
/<br>
&SYSTEM<br>
degauss = 1.00D-02 # vary 0.01, 0.02, 0.05, 0.08<br>
ecutrho = 7.20D+02<br>
ecutwfc = 8.00D+01<br>
ibrav = 0, nat = 5<br>
nspin = 2, ntyp = 3<br>
occupations = "smearing" , smearing = "marzari-vanderbilt"<br>
starting_magnetization(2) = 0.50D0<br>
lda_plus_u = .TRUE.<br>
hubbard_u(2) = 3.00D0 # vary U= 1.25 and 3.00 eV<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.0e-08<br>
diago_david_ndim = 4<br>
diagonalization = "david"<br>
mixing_beta = 0.7D0<br>
mixing_mode = "plain", startingpot = "atomic", startingwfc =<br>
"atomic+random"<br>
/<br>
K_POINTS {automatic}<br>
8 8 8 0 0 0 # vary kp-mesh = 4x4x4 and 8x8x8<br>
<br>
CELL_PARAMETERS {bohr}<br>
7.216934286 0.000000000 0.000000000<br>
0.000000000 7.216934286 0.000000000<br>
0.000000000 0.000000000 7.216934286<br>
<br>
ATOMIC_SPECIES # vary (1) PAW-PBE, (2) PAW-PBEsol, (3) USPP-PBEsol<br>
Sr 87.62000 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Co 58.93320 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Sr 0.000000 0.000000 0.000000<br>
Co 0.500000 0.500000 0.500000<br>
O 0.500000 0.500000 0.000000<br>
O 0.500000 0.000000 0.500000<br>
O 0.000000 0.500000 0.000000<br>
----------------------------------------------------------------------<br>
This is my ph.x input:<br>
----------------------------------------------------------------------<br>
Phonon of SrCoO3 at q = 0, 0, 0.25 #NAME TAG<br>
&inputph<br>
tr2_ph=1.0d-12,<br>
amass(1)=87.62000,<br>
amass(2)=58.93320,<br>
amass(3)=15.99940,<br>
prefix='prefix',<br>
alpha_mix(1)=0.7D0 # Vary 0.5 and 0.7<br>
outdir='./temp/'<br>
fildyn='./ SrCoO3_q.dynq',<br>
/<br>
0.0 0.0 0.25<br>
----------------------------------------------------------------------<br>
This is my ph.x output:<br>
---------------------------------- PH.out ----------------------------<br>
Representation # 1 mode # 1<br>
<br>
Self-consistent Calculation<br>
iter # 1 total cpu time : 2300.3 secs av.it.: 17.2<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.086E-03<br>
<br>
iter # 2 total cpu time : 2384.5 secs av.it.: 29.1<br>
thresh= 9.532E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.768E+01<br>
<br>
iter # 3 total cpu time : 2469.9 secs av.it.: 29.9<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E+01<br>
<br>
iter # 4 total cpu time : 2533.8 secs av.it.: 20.9<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.797E+01<br>
<br>
iter # 5 total cpu time : 2607.1 secs av.it.: 24.9<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E+02<br>
…<br>
iter # 98 total cpu time : 21889.7 secs av.it.: 138.5<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E+49<br>
<br>
iter # 99 total cpu time : 22224.4 secs av.it.: 139.3<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.764E+49<br>
<br>
iter # 100 total cpu time : 22563.4 secs av.it.: 140.9<br>
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.497E+50<br>
<br>
End of self-consistent calculation<br>
No convergence has been achieved<br>
------------------------- DONE --------------------------<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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