<div dir="ltr">Dear All, <div><br></div><div>I am working on thermoelectric properties using Wannier package. After performing scf and nscf calculations when i run wannier90.x -pp ***.win to generate .nnkp file, It says, </div><div>Exiting.......</div><div> Error: Wrong number of lines in block kpoints</div><div>I am attaching the input file, please correct me where ever I am doing wrong.</div><div><br></div><div>Thanks in advance.</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jun 8, 2015 at 12:19 PM, Amreen Bano <span dir="ltr"><<a href="mailto:banoamreen.7@gmail.com" target="_blank">banoamreen.7@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div> I am a new user, and i want to calculate the optical spectra using TDDFT. I have done SCF calculation at gamma but when i run the Lanczos.x file an error messege occured says: </div><div>Error in routine lr_readin (5010):</div><div> reading lr_input namelist..</div><div>My Input files are:</div><div><div>&control</div><div> calculation='scf',</div><div> pseudo_dir = '/...../Pseudo/',</div><div> outdir='./dir/',</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> prefix='CZO'</div><div> /</div><div> &system</div><div> ibrav=6,</div><div> celldm(1)= 7.6916, </div><div> celldm(3)=1.02</div><div> nat=5,</div><div> ntyp=3,</div><div> ecutwfc = 30.0,</div><div> ecutrho = 180.0,</div><div> /</div><div> &electrons</div><div> tqr=.true.</div><div> /</div><div>ATOMIC_SPECIES</div><div>Ca 40.078 Ca.pz-sp-hgh.UPF</div><div>Zr 91.22 Zr.pz-hgh.UPF</div><div>O 15.9994 O.pz-hgh.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Ca 0.000000000 0.102731894 0.102731894</div><div>Zr 0.500000000 0.584176950 0.584176950</div><div>O 0.500000000 0.383705773 -0.010095671</div><div>O 0.500000000 -0.010095671 0.383705773</div><div>O 0.000000000 0.449481055 0.449481055</div><div>K_POINTS {gamma}</div></div><div><br></div><div><div>&lr_input</div><div> prefix="CZO"</div><div> outdir='./dir'/</div><div> restart step=250</div><div>/</div><div>&lr_control</div><div> itermax=500</div><div> ipol=4</div><div> charge_response=1</div><div>/</div></div><div>Please guide me in correct path.</div><div>Best regards..</div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Sun, Jun 7, 2015 at 3:30 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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<br>
Today's Topics:<br>
<br>
1. Re: DFT+U+V (Matteo Cococcioni)<br>
2. why the value of 'total energy' within one scf cycle jumps<br>
significantly? (Yin Li)<br>
3. Re: Order of the q in the star for each dyn files (Samuel Ponc?)<br>
4. Re: A problem on k points ( Jin Zelin )<br>
5. Re: DFT+U+V (Varadharajan Srinivasan)<br>
6. Re: Convergence (Mehmet Topsakal)<br>
7. Re: Convergence (Winfred Mulwa)<br>
8. convergence (Fan Tian)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 6 Jun 2015 15:03:36 +0200<br>
From: Matteo Cococcioni <<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>><br>
Subject: Re: [Pw_forum] DFT+U+V<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMZASgEf-pbXfEh%2BDEN7kFwTZWxefU2BLXGYxKE8WjpmmrMzNQ@mail.gmail.com" target="_blank">CAMZASgEf-pbXfEh+DEN7kFwTZWxefU2BLXGYxKE8WjpmmrMzNQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Vardha,<br>
<br>
DFT+U+V is not yet available on the latest version of QE, but I'm working<br>
to port it, so stay tuned on this same channel :-). Hopefully it won't take<br>
too long.<br>
If you compute U using PRB 0235105 (2005) you are also computing V (as<br>
off-diagonal element of the interaction matrix). You can find all the<br>
details in<br>
J. Phys.: Condens. Matter 22 055602 (2010)<br>
<br>
Best,<br>
<br>
Matteo<br>
<br>
<br>
On Sat, Jun 6, 2015 at 10:48 AM, Varadharajan Srinivasan <<br>
<a href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">varadharajan.srinivasan@gmail.com</a>> wrote:<br>
<br>
> Dear all,<br>
><br>
> I was wondering if DFT+U+V option is available in the latest versions of<br>
> QE? I am testing this on some covalent systems. Also, is it possible to<br>
> calculate the V from linear response just like the U? If so, could anyone<br>
> point me to a good reference?<br>
><br>
> Thanks,<br>
> Vardha.<br>
><br>
> Asst. Prof., Chemistry<br>
> IISER Bhopal<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
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<br>
Message: 2<br>
Date: Sat, 6 Jun 2015 19:06:48 +0200<br>
From: "Yin Li" <<a href="mailto:liyincumt@gmail.com" target="_blank">liyincumt@gmail.com</a>><br>
Subject: [Pw_forum] why the value of 'total energy' within one scf<br>
cycle jumps significantly?<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:2015060619064867874722@gmail.com" target="_blank">2015060619064867874722@gmail.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear QE developers,<br>
<br>
I run a geometry optimization of my compound using QE. I employed norm-conserving pseudo potentials in this calculation. I found when the calculation went through the third scf cycle, the total energy jumped significantly and could not achieve convergence. But in the first two scf cycles, the total energy was very stable. I greatly appreciate your suggestion to improve this situation.<br>
<br>
Thank you very much for your kind help in advance!<br>
<br>
<br>
input<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
&CONTROL<br>
title = 'data_7107445-arginine' ,<br>
calculation = 'relax' ,<br>
outdir = '/home/yinli/pwscf-calc/norm-conserving' ,<br>
wfcdir = '/home/yinli/pwscf-calc/norm-conserving' ,<br>
pseudo_dir = '/home/yinli/espresso-5.1.1/pseudo/' ,<br>
prefix = 'data_7107445-arginine' ,<br>
etot_conv_thr = 5.0d-7 ,<br>
forc_conv_thr = 5.0d-4 ,<br>
/<br>
&SYSTEM<br>
ibrav = -12,<br>
celldm(1) = 18.437112,<br>
celldm(2) = 1.64229,<br>
celldm(3) = 0.571978,<br>
celldm(5) = -0.1391731,<br>
nat = 52,<br>
ntyp = 4,<br>
ecutwfc = 160 ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200 ,<br>
conv_thr = 1.0d-8 ,<br>
mixing_beta = 0.7 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00794 H.blyp-vbc.UPF<br>
C 12.01070 C.blyp-mt.UPF<br>
N 14.00670 N.blyp-mt.UPF<br>
O 15.99940 O.blyp-mt.UPF<br>
ATOMIC_POSITIONS alat<br>
O 0.006300000 0.868200000 -0.013020000<br>
O 0.227050000 0.848140000 0.009000000<br>
C 0.113660000 0.830180000 0.075430000<br>
N -0.033250000 0.760590000 0.333950000<br>
H -0.054180000 0.815120000 0.399610000<br>
H -0.037610000 0.717490000 0.457260000<br>
H 0.174350000 0.773830000 0.406070000<br>
C 0.106340000 0.762260000 0.263410000<br>
H 0.213720000 0.684400000 0.060870000<br>
H 0.164840000 0.638380000 0.288880000<br>
C 0.137820000 0.678170000 0.157380000<br>
H -0.057580000 0.626040000 0.098650000<br>
H -0.031440000 0.691400000 -0.106990000<br>
C 0.009770000 0.646120000 -0.002820000<br>
C 0.050230000 0.574960000 -0.158890000<br>
H 0.112570000 0.595930000 -0.268380000<br>
H 0.097240000 0.531350000 -0.055010000<br>
N -0.075080000 0.540090000 -0.301670000<br>
H -0.166460000 0.552870000 -0.257220000<br>
C -0.064600000 0.493230000 -0.493500000<br>
N 0.058320000 0.475550000 -0.553220000<br>
H 0.142080000 0.497130000 -0.455420000<br>
H 0.065820000 0.440830000 -0.695370000<br>
N -0.177240000 0.464120000 -0.625370000<br>
H -0.268580000 0.477200000 -0.581240000<br>
H -0.169570000 0.429410000 -0.767470000<br>
O 0.463600000 -0.043890000 0.555130000<br>
O 0.676180000 -0.009900000 0.529510000<br>
C 0.549490000 -0.001970000 0.458450000<br>
N 0.351640000 0.045210000 0.173950000<br>
H 0.337800000 -0.009980000 0.098730000<br>
H 0.317190000 0.088270000 0.055990000<br>
H 0.551850000 0.048920000 0.119150000<br>
C 0.499980000 0.058530000 0.254810000<br>
H 0.616920000 0.152610000 0.434850000<br>
H 0.513740000 0.185840000 0.206620000<br>
C 0.523500000 0.147600000 0.345010000<br>
H 0.326790000 0.177670000 0.413310000<br>
H 0.412360000 0.124580000 0.626920000<br>
C 0.417650000 0.169790000 0.510300000<br>
C 0.461390000 0.250030000 0.645100000<br>
H 0.550340000 0.241340000 0.747570000<br>
H 0.470870000 0.294590000 0.528260000<br>
N 0.356090000 0.273940000 0.797270000<br>
H 0.266500000 0.245270000 0.778340000<br>
C 0.384690000 0.331760000 0.966840000<br>
N 0.285130000 0.362190000 1.078710000<br>
H 0.189970000 0.342050000 1.036490000<br>
H 0.306350000 0.404930000 1.204040000<br>
N 0.512780000 0.359050000 1.024210000<br>
H 0.586910000 0.336560000 0.941400000<br>
H 0.533710000 0.401790000 1.149600000<br>
K_POINTS automatic<br>
1 1 2 0 0 0<br>
<br>
output<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
1st scf cycle<br>
total energy = -444.47770127 Ry<br>
total energy = -441.10569791 Ry<br>
total energy = -446.68602825 Ry<br>
total energy = -447.62548817 Ry<br>
total energy = -448.15453672 Ry<br>
total energy = -448.46833788 Ry<br>
total energy = -448.61287829 Ry<br>
total energy = -448.67285630 Ry<br>
total energy = -448.69114667 Ry<br>
total energy = -448.69770435 Ry<br>
total energy = -448.70135093 Ry<br>
total energy = -448.70226853 Ry<br>
total energy = -448.70285701 Ry<br>
total energy = -448.70298519 Ry<br>
total energy = -448.70286927 Ry<br>
total energy = -448.70303472 Ry<br>
total energy = -448.70305341 Ry<br>
total energy = -448.70306177 Ry<br>
total energy = -448.70306603 Ry<br>
total energy = -448.70306673 Ry<br>
total energy = -448.70306716 Ry<br>
total energy = -448.70306719 Ry<br>
total energy = -448.70306726 Ry<br>
total energy = -448.70306728 Ry<br>
total energy = -448.70306728 Ry<br>
total energy = -448.70306718 Ry<br>
total energy = -448.70306728 Ry<br>
! total energy = -448.70306728 Ry<br>
2nd scf cycle<br>
The total energy is the sum of the following terms:<br>
total energy = 1602.57672833 Ry<br>
total energy = -261.03039993 Ry<br>
total energy = -400.86591140 Ry<br>
total energy = -492.37764028 Ry<br>
total energy = -531.70339919 Ry<br>
total energy = -504.40776813 Ry<br>
total energy = -490.10899369 Ry<br>
total energy = -477.82852059 Ry<br>
total energy = -470.48422261 Ry<br>
total energy = -445.34876720 Ry<br>
total energy = -449.45349758 Ry<br>
total energy = -449.55291781 Ry<br>
total energy = -449.40196579 Ry<br>
total energy = -449.87915378 Ry<br>
total energy = -450.01682354 Ry<br>
total energy = -450.27164800 Ry<br>
total energy = -450.24541938 Ry<br>
total energy = -450.32092592 Ry<br>
total energy = -450.31314769 Ry<br>
total energy = -450.32636814 Ry<br>
total energy = -450.32457469 Ry<br>
total energy = -450.32850876 Ry<br>
total energy = -450.32931802 Ry<br>
total energy = -450.32968998 Ry<br>
total energy = -450.32981075 Ry<br>
total energy = -450.32987568 Ry<br>
total energy = -450.32988962 Ry<br>
total energy = -450.32990107 Ry<br>
total energy = -450.32990215 Ry<br>
total energy = -450.32990281 Ry<br>
total energy = -450.32990318 Ry<br>
total energy = -450.32990319 Ry<br>
total energy = -450.32990330 Ry<br>
total energy = -450.32990331 Ry<br>
total energy = -450.32990332 Ry<br>
total energy = -450.32990333 Ry<br>
total energy = -450.32990333 Ry<br>
! total energy = -450.32990333 Ry<br>
3rd scf cycle<br>
The total energy is the sum of the following terms:<br>
total energy = 1127.40025953 Ry<br>
total energy = -270.86466006 Ry<br>
total energy = -367.65634264 Ry<br>
total energy = -477.47919326 Ry<br>
total energy = -508.03847905 Ry<br>
total energy = -494.92529892 Ry<br>
total energy = -471.95028668 Ry<br>
total energy = -473.01270224 Ry<br>
total energy = -464.52895034 Ry<br>
total energy = -455.51329956 Ry<br>
total energy = -467.52561861 Ry<br>
total energy = -1360.44233044 Ry<br>
total energy = -1469.89042473 Ry<br>
total energy = -856.77211363 Ry<br>
total energy = -12023.72150849 Ry<br>
total energy = -17915.97548355 Ry<br>
total energy = -77606.82756320 Ry<br>
total energy = -42261.22295966 Ry<br>
total energy = -836090.62830633 Ry<br>
total energy = -115214.40657260 Ry<br>
total energy = -732510.20012879 Ry<br>
total energy =-7369029.88932775 Ry<br>
total energy = -54608.47648575 Ry<br>
total energy =-1341934.04893132 Ry<br>
total energy = -145574.48920004 Ry<br>
total energy = -164885.26726807 Ry<br>
total energy = -97756.91241949 Ry<br>
total energy = -867690.72077028 Ry<br>
total energy = 1819916.49341458 Ry<br>
total energy = -67633.18909003 Ry<br>
total energy = -402823.51572617 Ry<br>
total energy = 49301.28423335 Ry<br>
total energy = -349936.48164395 Ry<br>
total energy = -20753.07935822 Ry<br>
total energy = 7160.61155428 Ry<br>
total energy = -3602.60999725 Ry<br>
total energy = -4118.80162131 Ry<br>
total energy = -6427.01693171 Ry<br>
total energy = -29417.47652887 Ry<br>
total energy = -6155.86857951 Ry<br>
total energy = -12862.43398660 Ry<br>
total energy = 138138.85154563 Ry<br>
total energy = -90324.12371857 Ry<br>
total energy = -4282.21686040 Ry<br>
total energy =-1262004.48729237 Ry<br>
total energy = -14841.42259369 Ry<br>
total energy = 73967.33011889 Ry<br>
total energy = -57656.36027898 Ry<br>
total energy = -150330.15459908 Ry<br>
total energy = -316170.25157964 Ry<br>
total energy = -143193.85853904 Ry<br>
total energy =-1894060.44014357 Ry<br>
total energy = -25727.90739678 Ry<br>
total energy = -812915.07913064 Ry<br>
total energy = -25767.03363674 Ry<br>
total energy = 95108.46801647 Ry<br>
total energy = -106636.42022006 Ry<br>
total energy = -35525.11547877 Ry<br>
total energy = 11837.96910624 Ry<br>
total energy = 13449.30600193 Ry<br>
total energy = 5843.85495556 Ry<br>
total energy = 2841.84456624 Ry<br>
total energy = -18383.84701528 Ry<br>
total energy = -596888.03263347 Ry<br>
total energy = -603820.52949019 Ry<br>
total energy = -222463.38022556 Ry<br>
total energy = 251594.42284418 Ry<br>
total energy = -121114.52945457 Ry<br>
total energy = -63201.34503495 Ry<br>
total energy = -95968.85995367 Ry<br>
total energy = -16770.72230086 Ry<br>
total energy = -92607.36976327 Ry<br>
total energy = -41713.30243789 Ry<br>
total energy = -2430.23763788 Ry<br>
total energy = 351737.36207456 Ry<br>
total energy = -20182.46222984 Ry<br>
total energy = -52071.64253800 Ry<br>
total energy = -20916.07774523 Ry<br>
total energy = -30413.01409531 Ry<br>
total energy = -86681.50736032 Ry<br>
total energy = -20422.65580019 Ry<br>
total energy = -2427.53225565 Ry<br>
total energy = 8793.62932173 Ry<br>
total energy = -4555.10056547 Ry<br>
total energy = -433193.61487450 Ry<br>
total energy = 15908.91177033 Ry<br>
total energy = -323.44335608 Ry<br>
total energy = -50.87439070 Ry<br>
total energy = 1521.22306377 Ry<br>
total energy = -805.61684931 Ry<br>
total energy = 3930.25664776 Ry<br>
total energy = 4182.32222081 Ry<br>
total energy = -135325.40328477 Ry<br>
total energy = 10717.98974645 Ry<br>
total energy = 2370.20150636 Ry<br>
total energy = -56704.52411539 Ry<br>
total energy =-4941737.50737528 Ry<br>
total energy = -193679.01460175 Ry<br>
total energy = -425612.89539264 Ry<br>
total energy = -64835.97370133 Ry<br>
total energy = -2951.17321221 Ry<br>
total energy = -181731.79310192 Ry<br>
total energy =-2193099.93202057 Ry<br>
total energy =-1134382.06916727 Ry<br>
total energy = 5793.49554942 Ry<br>
total energy = -46848.43531190 Ry<br>
total energy = 1461.85543606 Ry<br>
total energy = -510293.26994786 Ry<br>
total energy = -7975.78885604 Ry<br>
total energy = -8725.22622145 Ry<br>
total energy = -19644.28558532 Ry<br>
total energy = 11940.18887031 Ry<br>
total energy = 6457.06323516 Ry<br>
total energy = 1103.92810436 Ry<br>
total energy = 2893.50217431 Ry<br>
total energy = -4525.42441239 Ry<br>
total energy = -4955.24472070 Ry<br>
total energy = -183165.02884820 Ry<br>
total energy = -355423.61133821 Ry<br>
total energy = -12741.87489097 Ry<br>
total energy = -85989.04863948 Ry<br>
total energy = 11631.49308038 Ry<br>
total energy = -4965.18670947 Ry<br>
total energy = 18123.33143406 Ry<br>
total energy = 2115.29844343 Ry<br>
total energy = -41960.94223872 Ry<br>
total energy = -241604.19094563 Ry<br>
total energy = 11312.34548313 Ry<br>
total energy = 4463.25753562 Ry<br>
total energy = 634.07472737 Ry<br>
total energy = 402.16790639 Ry<br>
total energy = 1245.68331418 Ry<br>
total energy = -14347.14028587 Ry<br>
total energy = -334228.09543986 Ry<br>
total energy = -53650.11813230 Ry<br>
total energy =-4650611.30012981 Ry<br>
total energy = 3118.94652115 Ry<br>
total energy = -19304.27980651 Ry<br>
total energy = 2136.07330390 Ry<br>
total energy = -38788.33233101 Ry<br>
total energy = -497224.63738388 Ry<br>
total energy = -68120.90604511 Ry<br>
total energy = -36452.05101762 Ry<br>
total energy = -31879.77151480 Ry<br>
total energy = 1376.55686795 Ry<br>
total energy = 6489.53519978 Ry<br>
total energy = -23762.45836753 Ry<br>
total energy =-3767201.60838266 Ry<br>
total energy = -11910.13119023 Ry<br>
total energy = 12936.82646959 Ry<br>
total energy = 10971.51494429 Ry<br>
total energy = -137408.01395323 Ry<br>
total energy = -37638.68014813 Ry<br>
total energy = 8082.49083028 Ry<br>
total energy = -33678.23218483 Ry<br>
total energy = -2791.18281730 Ry<br>
total energy = 11727.74715037 Ry<br>
total energy = 3326.05275710 Ry<br>
total energy = 1921.35206389 Ry<br>
total energy = 1041.10303674 Ry<br>
total energy = 501.51144015 Ry<br>
total energy = -2333.32260021 Ry<br>
total energy = -60786.08221934 Ry<br>
total energy =-1631407.70938908 Ry<br>
total energy = -13614.46974812 Ry<br>
total energy = -293.75121510 Ry<br>
total energy = -59627.79266936 Ry<br>
total energy = 11315.85754467 Ry<br>
total energy = 490.28959605 Ry<br>
total energy = -86.94797863 Ry<br>
total energy = -538.69704750 Ry<br>
total energy = -3968.51126309 Ry<br>
total energy = 1359552.78652115 Ry<br>
total energy = -453366.48247002 Ry<br>
total energy = 5177.43771390 Ry<br>
total energy = 2209.60726563 Ry<br>
total energy = -309729.76688842 Ry<br>
total energy = -69675.74528908 Ry<br>
total energy =-1247259.23403397 Ry<br>
total energy = 68454.72012497 Ry<br>
total energy = -114487.22745002 Ry<br>
total energy =-1178059.11137572 Ry<br>
total energy = -748529.99354209 Ry<br>
total energy = 10155.10016359 Ry<br>
total energy = -152305.47205160 Ry<br>
total energy = -83784.00019900 Ry<br>
total energy = -207315.59322129 Ry<br>
total energy = -60296.11405693 Ry<br>
total energy = -18983.66628191 Ry<br>
total energy = 10493.97850850 Ry<br>
total energy = -3663.05131031 Ry<br>
total energy = -25083.19846901 Ry<br>
total energy = -15574.04140223 Ry<br>
total energy = 112.58007596 Ry<br>
total energy = -50125.83396695 Ry<br>
total energy = 851.75937794 Ry<br>
total energy = 3722.24654404 Ry<br>
total energy = -214547.65101163 Ry<br>
total energy = 505429.27447907 Ry<br>
total energy = -23301.06842649 Ry<br>
<br>
<br>
<br>
Dr. Yin Li<br>
Research Associate<br>
Department of Biophysics,Medical School, University of Pecs,<br>
No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>
Phone: +36-72-535271/36271<br>
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Message: 3<br>
Date: Sat, 6 Jun 2015 18:09:33 +0100<br>
From: Samuel Ponc? <<a href="mailto:samuel.pon@gmail.com" target="_blank">samuel.pon@gmail.com</a>><br>
Subject: Re: [Pw_forum] Order of the q in the star for each dyn files<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAESzT+6kW4zX9SV2WC=QA3=<a href="mailto:8v1J9FfWRA-hMaMMigVfpg6e_fA@mail.gmail.com" target="_blank">8v1J9FfWRA-hMaMMigVfpg6e_fA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Lorenzo,<br>
<br>
The q2qstar should give the same order but it does not.<br>
<br>
Actually there is more than the order. The signs can be different.<br>
<br>
For example I get<br>
0.5 0.5 0.5 in the sxq variable of the phonon code and -0.5 -0.5 -0.5 in<br>
the sxq variable of the q2qstar code.<br>
<br>
I know that it is the same point in diamond but this can leads to problems,<br>
especially when the crystal does not respect time reversal (maybe in that<br>
case the code produce the same result, I did not test).<br>
Additionally, it does not really make sense that they produce different<br>
results.<br>
<br>
My <a href="http://scf.in" target="_blank">scf.in</a> input is<br>
&control<br>
calculation = 'scf'<br>
prefix = 'diam'<br>
restart_mode = 'from_scratch'<br>
wf_collect = .false.<br>
pseudo_dir = '../../pp'<br>
outdir = './'<br>
tprnfor = .true.<br>
tstress = .true.<br>
/<br>
&system<br>
ibrav = 2<br>
celldm(1) = 6.64245<br>
nat = 2<br>
ntyp = 1<br>
ecutwfc = 40<br>
nbnd = 4<br>
/<br>
&electrons<br>
diagonalization = 'david'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-10<br>
/<br>
ATOMIC_SPECIES<br>
C 12.01078 C.UPF<br>
ATOMIC_POSITIONS alat<br>
C 0.00 0.00 0.00<br>
C 0.25 0.25 0.25<br>
K_POINTS automatic<br>
4 4 4 1 1 1<br>
<br>
My <a href="http://ph.in" target="_blank">ph.in</a> input is<br>
prefix = 'diam',<br>
epsil = .true.,<br>
fildyn = 'diam.dyn',<br>
ldisp = .true.<br>
fildvscf = 'dvscf'<br>
nq1=6,<br>
nq2=6,<br>
nq3=6,<br>
tr2_ph = 1.0d-12,<br>
/<br>
<br>
Best Regards,<br>
<br>
Samuel Ponce,<br>
Department of Materials, University of Oxford<br>
<br>
<br>
<br>
<br>
<br>
2015-06-05 21:57 GMT+01:00 Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>><br>
:<br>
<br>
><br>
><br>
> On 05/06/15 22:26, Samuel Ponc? wrote:<br>
> > Dear all,<br>
> ><br>
> > I'm a bit confused by the ordering of the q points that belong to the<br>
> > star of a q-point.<br>
><br>
> Dear Samuel,<br>
> the order is not important, if for some reason you need a specific order<br>
> your code is going to break sooner or later.<br>
><br>
> Anyway, q2qstar uses the same subroutines as phonon, so in principle it<br>
> should give the same order. If you have a valid reason for requiring the<br>
> same order and if you provide enough input and example files to<br>
> reproduce your case, I may have a look.<br>
><br>
> regards<br>
> > --<br>
> > Dr. Lorenzo Paulatto<br>
> > IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
> > +33 (0)1 44 275 084 / skype: paulatz<br>
> > <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
> > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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Message: 4<br>
Date: Sun, 7 Jun 2015 09:17:23 +0800<br>
From: " Jin Zelin " <<a href="mailto:jzlhubei@gmail.com" target="_blank">jzlhubei@gmail.com</a>><br>
Subject: Re: [Pw_forum] A problem on k points<br>
To: " PWSCF Forum " <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:tencent_445955E41C0B4575179E5EA0@qq.com" target="_blank">tencent_445955E41C0B4575179E5EA0@qq.com</a>><br>
Content-Type: text/plain; charset="gb18030"<br>
<br>
they are in different coordinate. the input k points are in fractional reciprocial crystal coordinate.<br>
<br>
<br>
Jin Zelin<br>
School of Energy & Power Engineering<br>
Huazhong University of Science & Technology<br>
1037 Luoyu Road, Wuhan 430074, P.R. China<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------ Original ------------------<br>
From: "??(PANG Rui)";<<a href="mailto:pang.r@sustc.edu.cn" target="_blank">pang.r@sustc.edu.cn</a>>;<br>
Send time: Saturday, Jun 6, 2015 2:07 PM<br>
To: "PWSCF Forum"<<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>;<br>
<br>
Subject: [Pw_forum] A problem on k points<br>
<br>
<br>
<br>
Dear all<br>
I am trying to do a nscf calculation with QE5.1.2 .The k sampling is 6*6*1 on a square lattice . But I found the k mesh that QE really used is not the one I wrote in the input file(see the following). Could someone tell me why?<br>
The following is the input.<br>
<br>
&control<br>
pseudo_dir = "~/QE5/pseudo"<br>
calculation="nscf"<br>
prefix='fn'<br>
wf_collect=.true.<br>
verbosity='high'<br>
/<br>
&system<br>
ibrav= 0, nat= 9, ntyp= 3,<br>
ecutwfc = 50.0<br>
ecutrho= 480.0<br>
occupations='smearing',<br>
degauss=0.01,<br>
smearing='gauss'<br>
vdw_corr='dft-d'<br>
nspin=2<br>
starting_magnetization(3)=1.0<br>
nbnd=50<br>
/<br>
&electrons<br>
electron_maxstep=300<br>
/<br>
ATOMIC_SPECIES<br>
H 1 H.pbe-kjpaw_psl.0.1.UPF<br>
C 12 C.pbe-n-kjpaw_psl.0.1.UPF<br>
O 16 O.pbe-n-kjpaw_psl.0.1.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
H -4.865087542 -2.127411572 9.111552182<br>
H -6.067108003 -4.611720156 9.108780553<br>
H -3.958308796 -6.385029753 9.058720276<br>
H -1.718150718 -4.775280390 9.047217259<br>
C -4.455131635 -3.130273335 9.102503393<br>
C -5.007312357 -4.377795144 9.098769965<br>
C -3.910723167 -5.300711418 9.074028905<br>
C -2.776348928 -4.543109474 9.065277381<br>
O -3.089615232 -3.211063002 9.081589500<br>
K_POINTS crystal<br>
36<br>
0.00000000 0.00000000 0.00000000 2.777778e-02<br>
0.00000000 0.16666667 0.00000000 2.777778e-02<br>
0.00000000 0.33333333 0.00000000 2.777778e-02<br>
0.00000000 0.50000000 0.00000000 2.777778e-02<br>
0.00000000 0.66666667 0.00000000 2.777778e-02<br>
0.00000000 0.83333333 0.00000000 2.777778e-02<br>
0.16666667 0.00000000 0.00000000 2.777778e-02<br>
0.16666667 0.16666667 0.00000000 2.777778e-02<br>
0.16666667 0.33333333 0.00000000 2.777778e-02<br>
0.16666667 0.50000000 0.00000000 2.777778e-02<br>
0.16666667 0.66666667 0.00000000 2.777778e-02<br>
0.16666667 0.83333333 0.00000000 2.777778e-02<br>
0.33333333 0.00000000 0.00000000 2.777778e-02<br>
0.33333333 0.16666667 0.00000000 2.777778e-02<br>
0.33333333 0.33333333 0.00000000 2.777778e-02<br>
0.33333333 0.50000000 0.00000000 2.777778e-02<br>
0.33333333 0.66666667 0.00000000 2.777778e-02<br>
0.33333333 0.83333333 0.00000000 2.777778e-02<br>
0.50000000 0.00000000 0.00000000 2.777778e-02<br>
0.50000000 0.16666667 0.00000000 2.777778e-02<br>
0.50000000 0.33333333 0.00000000 2.777778e-02<br>
0.50000000 0.50000000 0.00000000 2.777778e-02<br>
0.50000000 0.66666667 0.00000000 2.777778e-02<br>
0.50000000 0.83333333 0.00000000 2.777778e-02<br>
0.66666667 0.00000000 0.00000000 2.777778e-02<br>
0.66666667 0.16666667 0.00000000 2.777778e-02<br>
0.66666667 0.33333333 0.00000000 2.777778e-02<br>
0.66666667 0.50000000 0.00000000 2.777778e-02<br>
0.66666667 0.66666667 0.00000000 2.777778e-02<br>
0.66666667 0.83333333 0.00000000 2.777778e-02<br>
0.83333333 0.00000000 0.00000000 2.777778e-02<br>
0.83333333 0.16666667 0.00000000 2.777778e-02<br>
0.83333333 0.33333333 0.00000000 2.777778e-02<br>
0.83333333 0.50000000 0.00000000 2.777778e-02<br>
0.83333333 0.66666667 0.00000000 2.777778e-02<br>
0.83333333 0.83333333 0.00000000 2.777778e-02<br>
CELL_PARAMETERS angstrom<br>
7.667936645865039 0.000000000000000 0.000000000000000<br>
0.000000000000000 7.667936645865040 0.000000000000000<br>
0.000000000000000 0.000000000000000 25.0<br>
<br>
And the k points showed in the output file are :<br>
number of k points= 172 gaussian smearing, width (Ry)= 0.0100<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778<br>
k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0138889<br>
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 6) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889<br>
k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0069444<br>
k( 10) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 11) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0069444<br>
k( 12) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0138889<br>
k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0069444<br>
k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889<br>
k( 16) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 17) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0138889<br>
k( 18) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0069444<br>
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0138889<br>
k( 20) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 21) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0277778<br>
k( 23) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 24) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 25) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 26) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0069444<br>
k( 27) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0138889<br>
k( 28) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 29) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0138889<br>
k( 30) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0069444<br>
k( 31) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 32) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0138889<br>
k( 33) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0069444<br>
k( 34) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 35) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0069444<br>
k( 36) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0138889<br>
k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 38) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0138889<br>
k( 40) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 41) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 42) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 43) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0138889<br>
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0069444<br>
k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0069444<br>
k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444<br>
k( 47) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 48) = ( -0.1666667 0.6666667 0.0000000), wk = 0.0069444<br>
k( 49) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0069444<br>
k( 50) = ( 0.6666667 -0.1666667 0.0000000), wk = 0.0069444<br>
k( 51) = ( -0.1666667 0.8333333 0.0000000), wk = 0.0138889<br>
k( 52) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 53) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0069444<br>
k( 54) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0069444<br>
k( 55) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444<br>
k( 56) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0138889<br>
k( 57) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 58) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0138889<br>
k( 59) = ( -0.3333333 0.8333333 0.0000000), wk = 0.0069444<br>
k( 60) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0069444<br>
k( 61) = ( 0.8333333 -0.3333333 0.0000000), wk = 0.0069444<br>
k( 62) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0138889<br>
k( 63) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 64) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 65) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 66) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 67) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 68) = ( -0.6666667 0.1666667 0.0000000), wk = 0.0069444<br>
k( 69) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0069444<br>
k( 70) = ( 0.1666667 -0.6666667 0.0000000), wk = 0.0069444<br>
k( 71) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0138889<br>
k( 72) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 73) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0138889<br>
k( 74) = ( -0.6666667 0.8333333 0.0000000), wk = 0.0069444<br>
k( 75) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0069444<br>
k( 76) = ( 0.8333333 -0.6666667 0.0000000), wk = 0.0069444<br>
k( 77) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 78) = ( -0.8333333 0.1666667 0.0000000), wk = 0.0138889<br>
k( 79) = ( -0.8333333 0.3333333 0.0000000), wk = 0.0069444<br>
k( 80) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0069444<br>
k( 81) = ( 0.3333333 -0.8333333 0.0000000), wk = 0.0069444<br>
k( 82) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 83) = ( -0.8333333 0.6666667 0.0000000), wk = 0.0069444<br>
k( 84) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0069444<br>
k( 85) = ( 0.6666667 -0.8333333 0.0000000), wk = 0.0069444<br>
k( 86) = ( -0.8333333 0.8333333 0.0000000), wk = 0.0138889<br>
k( 87) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778<br>
k( 88) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 89) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 90) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0138889<br>
k( 91) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 92) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 93) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 94) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889<br>
k( 95) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0069444<br>
k( 96) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 97) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0069444<br>
k( 98) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0138889<br>
k( 99) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 100) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0069444<br>
k( 101) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889<br>
k( 102) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 103) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0138889<br>
k( 104) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0069444<br>
k( 105) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0138889<br>
k( 106) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 107) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 108) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0277778<br>
k( 109) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 110) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 111) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 112) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0069444<br>
k( 113) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0138889<br>
k( 114) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 115) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0138889<br>
k( 116) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0069444<br>
k( 117) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 118) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0138889<br>
k( 119) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0069444<br>
k( 120) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 121) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0069444<br>
k( 122) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0138889<br>
k( 123) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 124) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 125) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0138889<br>
k( 126) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0138889<br>
k( 127) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0138889<br>
k( 128) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 129) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0138889<br>
k( 130) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0069444<br>
k( 131) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0069444<br>
k( 132) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444<br>
k( 133) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0138889<br>
k( 134) = ( -0.1666667 0.6666667 0.0000000), wk = 0.0069444<br>
k( 135) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0069444<br>
k( 136) = ( 0.6666667 -0.1666667 0.0000000), wk = 0.0069444<br>
k( 137) = ( -0.1666667 0.8333333 0.0000000), wk = 0.0138889<br>
k( 138) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 139) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0069444<br>
k( 140) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0069444<br>
k( 141) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444<br>
k( 142) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0138889<br>
k( 143) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0138889<br>
k( 144) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0138889<br>
k( 145) = ( -0.3333333 0.8333333 0.0000000), wk = 0.0069444<br>
k( 146) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0069444<br>
k( 147) = ( 0.8333333 -0.3333333 0.0000000), wk = 0.0069444<br>
k( 148) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0138889<br>
k( 149) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 150) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 151) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0138889<br>
k( 152) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0138889<br>
k( 153) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 154) = ( -0.6666667 0.1666667 0.0000000), wk = 0.0069444<br>
k( 155) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0069444<br>
k( 156) = ( 0.1666667 -0.6666667 0.0000000), wk = 0.0069444<br>
k( 157) = ( -0.6666667 0.3333333 0.0000000), wk = 0.0138889<br>
k( 158) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0138889<br>
k( 159) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0138889<br>
k( 160) = ( -0.6666667 0.8333333 0.0000000), wk = 0.0069444<br>
k( 161) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0069444<br>
k( 162) = ( 0.8333333 -0.6666667 0.0000000), wk = 0.0069444<br>
k( 163) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 164) = ( -0.8333333 0.1666667 0.0000000), wk = 0.0138889<br>
k( 165) = ( -0.8333333 0.3333333 0.0000000), wk = 0.0069444<br>
k( 166) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0069444<br>
k( 167) = ( 0.3333333 -0.8333333 0.0000000), wk = 0.0069444<br>
k( 168) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0138889<br>
k( 169) = ( -0.8333333 0.6666667 0.0000000), wk = 0.0069444<br>
k( 170) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0069444<br>
k( 171) = ( 0.6666667 -0.8333333 0.0000000), wk = 0.0069444<br>
k( 172) = ( -0.8333333 0.8333333 0.0000000), wk = 0.0138889<br>
<br>
Thanks for your help.<br>
Best wishes.<br>
<br>
<br>
<br>
<br>
------------------<br>
<br>
<br>
??(PANG Rui)<br>
<br>
<br>
<br>
South University of Science and Technology of China/Department of Physics<br>
<br>
No.1088,Xueyuan Road, Shenzhen,Guangdong<br>
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<br>
Message: 5<br>
Date: Sun, 7 Jun 2015 08:53:49 +0530<br>
From: Varadharajan Srinivasan <<a href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">varadharajan.srinivasan@gmail.com</a>><br>
Subject: Re: [Pw_forum] DFT+U+V<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAGgq-Nn4-vhXOWP_Q=3tS2NvB8ViiB5JRQ5=<a href="mailto:MQSGp-FHjRPy8g@mail.gmail.com" target="_blank">MQSGp-FHjRPy8g@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Matteo,<br>
<br>
Thanks. I will eagerly await your port.<br>
<br>
I figured V had to be calculated this way but I wasn't able to get this<br>
clearly out of the paper from your paper. I will read more carefully.<br>
<br>
Best,<br>
Vardha.<br>
<br>
On Sat, Jun 6, 2015 at 6:33 PM, Matteo Cococcioni <<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>> wrote:<br>
<br>
> Dear Vardha,<br>
><br>
> DFT+U+V is not yet available on the latest version of QE, but I'm working<br>
> to port it, so stay tuned on this same channel :-). Hopefully it won't take<br>
> too long.<br>
> If you compute U using PRB 0235105 (2005) you are also computing V (as<br>
> off-diagonal element of the interaction matrix). You can find all the<br>
> details in<br>
> J. Phys.: Condens. Matter 22 055602 (2010)<br>
><br>
> Best,<br>
><br>
> Matteo<br>
><br>
><br>
> On Sat, Jun 6, 2015 at 10:48 AM, Varadharajan Srinivasan <<br>
> <a href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">varadharajan.srinivasan@gmail.com</a>> wrote:<br>
><br>
>> Dear all,<br>
>><br>
>> I was wondering if DFT+U+V option is available in the latest versions of<br>
>> QE? I am testing this on some covalent systems. Also, is it possible to<br>
>> calculate the V from linear response just like the U? If so, could anyone<br>
>> point me to a good reference?<br>
>><br>
>> Thanks,<br>
>> Vardha.<br>
>><br>
>> Asst. Prof., Chemistry<br>
>> IISER Bhopal<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
Message: 6<br>
Date: Sat, 6 Jun 2015 23:01:40 -0500<br>
From: Mehmet Topsakal <<a href="mailto:mtopsaka@umn.edu" target="_blank">mtopsaka@umn.edu</a>><br>
Subject: Re: [Pw_forum] Convergence<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CA+K2PLFApmkX450akHeuNqxxFCvw2Cyo=<a href="mailto:g8ee1bPe5CyT6o_Qg@mail.gmail.com" target="_blank">g8ee1bPe5CyT6o_Qg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Milwa,<br>
<br>
Erbium has f-electrons and they are very tough in DFT calculations.<br>
<br>
See <a href="http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html" target="_blank">http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html</a><br>
and<br>
<a href="http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf" target="_blank">http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf</a><br>
<br>
You need to switch magnetization on (nspin=2)<br>
Maybe you need to add U.<br>
Also you need to control occupations using starting_ns_eigenvalue tag (<br>
<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024</a><br>
)<br>
<br>
For Er, you should use this potential:<br>
<a href="http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml" target="_blank">http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml</a><br>
<br>
Good luck<br>
<br>
On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <<a href="mailto:mulwawinfred@gmail.com" target="_blank">mulwawinfred@gmail.com</a>><br>
wrote:<br>
<br>
> Dear all,<br>
> I am doing the optical properties of TiO2 doped with Erbium, but my scf<br>
> calculation<br>
> is not converging. Please some body help. Attached is the input file.<br>
> Kind regards<br>
> Mulwa Winfred.<br>
> D Phil Student, Computational Material Science Group,<br>
> University of the Free State - QwaQwa,<br>
> South Africa.<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Mehmet Topsakal<br>
Chemical Engineering and Materials Science,<br>
University of Minnesota, Postdoctoral Associate,<br>
<a href="http://www.researchgate.net/profile/Mehmet_Topsakal" target="_blank">www.researchgate.net/profile/Mehmet_Topsakal</a><br>
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------------------------------<br>
<br>
Message: 7<br>
Date: Sun, 7 Jun 2015 09:28:03 +0200<br>
From: Winfred Mulwa <<a href="mailto:mulwawinfred@gmail.com" target="_blank">mulwawinfred@gmail.com</a>><br>
Subject: Re: [Pw_forum] Convergence<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAOH0W46p9xTp3QrPza%2B51wqV5bz5oidp6c_GoehrdLPK0CJK_g@mail.gmail.com" target="_blank">CAOH0W46p9xTp3QrPza+51wqV5bz5oidp6c_GoehrdLPK0CJK_g@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thank you so much<br>
Kind regards<br>
<br>
On Sun, Jun 7, 2015 at 6:01 AM, Mehmet Topsakal <<a href="mailto:mtopsaka@umn.edu" target="_blank">mtopsaka@umn.edu</a>> wrote:<br>
<br>
> Dear Milwa,<br>
><br>
> Erbium has f-electrons and they are very tough in DFT calculations.<br>
><br>
> See <a href="http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html" target="_blank">http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html</a><br>
> and<br>
> <a href="http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf" target="_blank">http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf</a><br>
><br>
> You need to switch magnetization on (nspin=2)<br>
> Maybe you need to add U.<br>
> Also you need to control occupations using starting_ns_eigenvalue tag (<br>
> <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024</a><br>
> )<br>
><br>
> For Er, you should use this potential:<br>
> <a href="http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml" target="_blank">http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml</a><br>
><br>
> Good luck<br>
><br>
> On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <<a href="mailto:mulwawinfred@gmail.com" target="_blank">mulwawinfred@gmail.com</a>><br>
> wrote:<br>
><br>
>> Dear all,<br>
>> I am doing the optical properties of TiO2 doped with Erbium, but my scf<br>
>> calculation<br>
>> is not converging. Please some body help. Attached is the input file.<br>
>> Kind regards<br>
>> Mulwa Winfred.<br>
>> D Phil Student, Computational Material Science Group,<br>
>> University of the Free State - QwaQwa,<br>
>> South Africa.<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> Mehmet Topsakal<br>
> Chemical Engineering and Materials Science,<br>
> University of Minnesota, Postdoctoral Associate,<br>
> <a href="http://www.researchgate.net/profile/Mehmet_Topsakal" target="_blank">www.researchgate.net/profile/Mehmet_Topsakal</a><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Mulwa Winfred.<br>
D Phil Student, Computational Material Science Group,<br>
University of the Free State - QwaQwa,<br>
South Africa.<br>
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<br>
Message: 8<br>
Date: Sun, 7 Jun 2015 15:57:54 +0800<br>
From: Fan Tian <<a href="mailto:lesite@live.cn" target="_blank">lesite@live.cn</a>><br>
Subject: [Pw_forum] convergence<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <BLU437-SMTP97D504E6F934F4D787FC57CDB00@phx.gbl><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
I am doing relax for my BiPO4 surface structure by using a slab model.<br>
but my BFGS steps seems not conveging. Attached is my input file.how can<br>
i improve it?<br>
<br>
Kind regards<br>
--<br>
Fan Tian? School of Chemistry and Environmental Engineering? Wuhan<br>
Institute of Technology Wuhan 430072 Hubei, PR China TEL:+86 15827220613<br>
Email? <a href="mailto:lesite@live.cn" target="_blank">lesite@live.cn</a> <a href="mailto:lesite2009@gmail.com" target="_blank">lesite2009@gmail.com</a><br>
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&CONTROL<br>
calculation = 'relax' ,<br>
outdir = '/home/tianfan/Work/BPO/Bi-BiPOx' ,<br>
pseudo_dir = '/home/tianfan/Work/upf_files/' ,<br>
/<br>
&SYSTEM<br>
ibrav = 14,<br>
celldm(1) = 15.44325274,<br>
celldm(2) = 1.699172342,<br>
celldm(3) = 2.272195393,<br>
celldm(4) = 0,<br>
celldm(5) = 0,<br>
celldm(6) = 0,<br>
nat = 92,<br>
ntyp = 3,<br>
ecutwfc = 50 ,<br>
ecutrho = 600 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.D-7 ,<br>
mixing_mode = 'local-TF' ,<br>
mixing_beta = 0.3D0 ,<br>
mixing_ndim = 10,<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
/<br>
ATOMIC_SPECIES<br>
O 15.99900 O.pbe-rrkjus.UPF<br>
P 30.97400 P.pbe-n-van.UPF<br>
Bi 208.98000 Bi.pbe-d-mt.UPF<br>
ATOMIC_POSITIONS crystal<br>
O 0.335289020 0.003890429 0.277370470<br>
O 0.448891245 0.166669693 0.260501442<br>
O 0.981346000 0.170515000 0.000000000 0 0 0<br>
O 0.118349000 0.073130000 0.047562000 0 0 0<br>
O 0.622606367 0.042798518 0.327699412<br>
O 0.395600195 0.109054824 0.392499250<br>
O 0.904644000 0.104445000 0.095310000 0 0 0<br>
O 0.150839000 0.254995000 0.181570000 0 0 0<br>
O 0.609613493 0.260469483 0.473044501<br>
O 0.046204000 0.420515000 0.179434000 0 0 0<br>
O 0.482721318 0.432504943 0.461206540<br>
Bi 0.490275557 0.213775902 0.577686524<br>
O 0.909201000 0.323130000 0.131872000 0 0 0<br>
O 0.122905000 0.354445000 0.084125000 0 0 0<br>
O 0.558385129 0.339218089 0.348679384<br>
O 0.093128925 0.518746657 0.465249510<br>
O 0.650839000 0.495005000 0.181570000 0 0 0<br>
O 0.057025835 0.340317041 0.478365924<br>
O 0.546204000 0.329485000 0.179434000 0 0 0<br>
O 0.409201000 0.426870000 0.131872000 0 0 0<br>
O 0.833299832 0.440115287 0.415808963<br>
O 0.081795345 0.408286482 0.348191621<br>
O 0.622905000 0.395555000 0.084125000 0 0 0<br>
O 0.849496227 0.250985968 0.271151086<br>
O 0.481346000 0.079485000 0.000000000 0 0 0<br>
O 0.946565788 0.084593611 0.260477830<br>
O 0.128547604 0.201603181 0.326646041<br>
O 0.618349000 0.176870000 0.047562000 0 0 0<br>
O 0.404644000 0.145555000 0.095310000 0 0 0<br>
O 0.869214923 0.153486154 0.388486322<br>
O 0.347113496 0.501464833 0.274388063<br>
O 0.449366349 0.667762074 0.258615571<br>
O 0.981346000 0.670515000 0.000000000 0 0 0<br>
O 0.118349000 0.573130000 0.047562000 0 0 0<br>
O 0.628967779 0.550739508 0.328426264<br>
O 0.389164748 0.608932324 0.389071867<br>
O 0.904644000 0.604445000 0.095310000 0 0 0<br>
O 0.150839000 0.754995000 0.181570000 0 0 0<br>
O 0.604357689 0.740409987 0.466774689<br>
O 0.046204000 0.920515000 0.179434000 0 0 0<br>
O 0.541903495 0.920008670 0.472203214<br>
O 0.341204887 0.805435588 0.411920525<br>
O 0.909201000 0.823130000 0.131872000 0 0 0<br>
O 0.122905000 0.854445000 0.084125000 0 0 0<br>
O 0.585623350 0.840955052 0.345368553<br>
O 0.108838954 1.002161782 0.470950694<br>
O 0.650839000 0.995005000 0.181570000 0 0 0<br>
O 0.026142932 0.824209032 0.471706812<br>
O 0.546204000 0.829485000 0.179434000 0 0 0<br>
O 0.409201000 0.926870000 0.131872000 0 0 0<br>
O 0.843011186 0.948041683 0.411559667<br>
O 0.083837754 0.903629138 0.347207732<br>
O 0.622905000 0.895555000 0.084125000 0 0 0<br>
O 0.851025842 0.747488918 0.272711527<br>
O 0.481346000 0.579485000 0.000000000 0 0 0<br>
O 0.952301027 0.580705105 0.260958152<br>
O 0.129497976 0.698864321 0.329953643<br>
O 0.618349000 0.676870000 0.047562000 0 0 0<br>
O 0.404644000 0.645555000 0.095310000 0 0 0<br>
O 0.882950945 0.645437268 0.390044567<br>
P 0.444758330 0.080368119 0.315375447<br>
P 0.987297000 0.081820000 0.035345000 0 0 0<br>
P 0.040253000 0.331820000 0.144089000 0 0 0<br>
P 0.488261759 0.328864587 0.428374136<br>
P 0.026924895 0.427372841 0.429309544<br>
P 0.540253000 0.418180000 0.144089000 0 0 0<br>
P 0.487297000 0.168180000 0.035345000 0 0 0<br>
P 0.946681202 0.172168350 0.315550721<br>
P 0.445771900 0.581438793 0.312514075<br>
P 0.987297000 0.581820000 0.035345000 0 0 0<br>
P 0.040253000 0.831820000 0.144089000 0 0 0<br>
P 0.531190305 0.826427029 0.426660197<br>
P 0.030443948 0.921349134 0.429256194<br>
P 0.540253000 0.918180000 0.144089000 0 0 0<br>
P 0.487297000 0.668180000 0.035345000 0 0 0<br>
P 0.946700232 0.668356725 0.313867087<br>
Bi 0.190064000 0.069560000 0.173646000 0 0 0<br>
Bi 0.664301540 0.063456829 0.451000689<br>
Bi 0.301701403 0.318593418 0.278620374<br>
Bi 0.837486000 0.319560000 0.005788000 0 0 0<br>
Bi 0.337486000 0.430440000 0.005788000 0 0 0<br>
Bi 0.812509104 0.422354073 0.286894574<br>
Bi 0.200481543 0.198495481 0.467761181<br>
Bi 0.690064000 0.180440000 0.173646000 0 0 0<br>
Bi 0.190064000 0.569560000 0.173646000 0 0 0<br>
Bi 0.652670718 0.565583758 0.448486572<br>
Bi 0.315306093 0.826567240 0.285270542<br>
Bi 0.837486000 0.819560000 0.005788000 0 0 0<br>
Bi 0.337486000 0.930440000 0.005788000 0 0 0<br>
Bi 0.821430056 0.926963002 0.285360452<br>
Bi 0.161359734 0.686618854 0.450626688<br>
Bi 0.690064000 0.680440000 0.173646000 0 0 0<br>
K_POINTS tpiba<br>
1<br>
0.000000000 0.000000000 0.000000000 1.000000000<br>
<br>
------------------------------<br>
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End of Pw_forum Digest, Vol 95, Issue 6<br>
***************************************<br>
</blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br><div><div dir="ltr"><div style="font-family:arial;font-size:small">Amreen Bano</div><div style="font-family:arial;font-size:small">Department of Physics,</div><div style="font-family:arial;font-size:small">Barkatullah University,</div><div style="font-family:arial;font-size:small">Bhopal-462 026</div><div style="font-family:arial;font-size:small">INDIA</div><div style="font-family:arial;font-size:small">+91-7805081167</div><div style="font-family:arial;font-size:small"><a href="mailto:banoamreen.7@gmail.com" target="_blank">banoamreen.7@gmail.com</a></div></div></div>
</font></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div style="font-family:arial;font-size:small">Amreen Bano</div><div style="font-family:arial;font-size:small">Department of Physics,</div><div style="font-family:arial;font-size:small">Barkatullah University,</div><div style="font-family:arial;font-size:small">Bhopal-462 026</div><div style="font-family:arial;font-size:small">INDIA</div><div style="font-family:arial;font-size:small">+91-7805081167</div><div style="font-family:arial;font-size:small"><a href="mailto:banoamreen.7@gmail.com" target="_blank">banoamreen.7@gmail.com</a></div></div></div>
</div>