[Pw_forum] Pw_forum Digest, Vol 95, Issue 6
Amreen Bano
banoamreen.7 at gmail.com
Tue Aug 11 13:15:31 CEST 2015
Dear All,
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,
Exiting.......
Error: Wrong number of lines in block kpoints
I am attaching the input file, please correct me where ever I am doing
wrong.
Thanks in advance.
On Mon, Jun 8, 2015 at 12:19 PM, Amreen Bano <banoamreen.7 at gmail.com> wrote:
> Dear all,
> 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:
> Error in routine lr_readin (5010):
> reading lr_input namelist..
> My Input files are:
> &control
> calculation='scf',
> pseudo_dir = '/...../Pseudo/',
> outdir='./dir/',
> tstress = .true.
> tprnfor = .true.
> prefix='CZO'
> /
> &system
> ibrav=6,
> celldm(1)= 7.6916,
> celldm(3)=1.02
> nat=5,
> ntyp=3,
> ecutwfc = 30.0,
> ecutrho = 180.0,
> /
> &electrons
> tqr=.true.
> /
> ATOMIC_SPECIES
> Ca 40.078 Ca.pz-sp-hgh.UPF
> Zr 91.22 Zr.pz-hgh.UPF
> O 15.9994 O.pz-hgh.UPF
> ATOMIC_POSITIONS (crystal)
> Ca 0.000000000 0.102731894 0.102731894
> Zr 0.500000000 0.584176950 0.584176950
> O 0.500000000 0.383705773 -0.010095671
> O 0.500000000 -0.010095671 0.383705773
> O 0.000000000 0.449481055 0.449481055
> K_POINTS {gamma}
>
> &lr_input
> prefix="CZO"
> outdir='./dir'/
> restart step=250
> /
> &lr_control
> itermax=500
> ipol=4
> charge_response=1
> /
> Please guide me in correct path.
> Best regards..
>
> On Sun, Jun 7, 2015 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:
>
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>>
>> Today's Topics:
>>
>> 1. Re: DFT+U+V (Matteo Cococcioni)
>> 2. why the value of 'total energy' within one scf cycle jumps
>> significantly? (Yin Li)
>> 3. Re: Order of the q in the star for each dyn files (Samuel Ponc?)
>> 4. Re: A problem on k points ( Jin Zelin )
>> 5. Re: DFT+U+V (Varadharajan Srinivasan)
>> 6. Re: Convergence (Mehmet Topsakal)
>> 7. Re: Convergence (Winfred Mulwa)
>> 8. convergence (Fan Tian)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Sat, 6 Jun 2015 15:03:36 +0200
>> From: Matteo Cococcioni <matteo at umn.edu>
>> Subject: Re: [Pw_forum] DFT+U+V
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <
>> CAMZASgEf-pbXfEh+DEN7kFwTZWxefU2BLXGYxKE8WjpmmrMzNQ at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear Vardha,
>>
>> DFT+U+V is not yet available on the latest version of QE, but I'm working
>> to port it, so stay tuned on this same channel :-). Hopefully it won't
>> take
>> too long.
>> If you compute U using PRB 0235105 (2005) you are also computing V (as
>> off-diagonal element of the interaction matrix). You can find all the
>> details in
>> J. Phys.: Condens. Matter 22 055602 (2010)
>>
>> Best,
>>
>> Matteo
>>
>>
>> On Sat, Jun 6, 2015 at 10:48 AM, Varadharajan Srinivasan <
>> varadharajan.srinivasan at gmail.com> wrote:
>>
>> > Dear all,
>> >
>> > I was wondering if DFT+U+V option is available in the latest versions of
>> > QE? I am testing this on some covalent systems. Also, is it possible to
>> > calculate the V from linear response just like the U? If so, could
>> anyone
>> > point me to a good reference?
>> >
>> > Thanks,
>> > Vardha.
>> >
>> > Asst. Prof., Chemistry
>> > IISER Bhopal
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 2
>> Date: Sat, 6 Jun 2015 19:06:48 +0200
>> From: "Yin Li" <liyincumt at gmail.com>
>> Subject: [Pw_forum] why the value of 'total energy' within one scf
>> cycle jumps significantly?
>> To: pw_forum <pw_forum at pwscf.org>
>> Message-ID: <2015060619064867874722 at gmail.com>
>> Content-Type: text/plain; charset="us-ascii"
>>
>> Dear QE developers,
>>
>> 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.
>>
>> Thank you very much for your kind help in advance!
>>
>>
>> input
>>
>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>> &CONTROL
>> title = 'data_7107445-arginine' ,
>> calculation = 'relax' ,
>> outdir = '/home/yinli/pwscf-calc/norm-conserving' ,
>> wfcdir = '/home/yinli/pwscf-calc/norm-conserving' ,
>> pseudo_dir = '/home/yinli/espresso-5.1.1/pseudo/' ,
>> prefix = 'data_7107445-arginine' ,
>> etot_conv_thr = 5.0d-7 ,
>> forc_conv_thr = 5.0d-4 ,
>> /
>> &SYSTEM
>> ibrav = -12,
>> celldm(1) = 18.437112,
>> celldm(2) = 1.64229,
>> celldm(3) = 0.571978,
>> celldm(5) = -0.1391731,
>> nat = 52,
>> ntyp = 4,
>> ecutwfc = 160 ,
>> /
>> &ELECTRONS
>> electron_maxstep = 200 ,
>> conv_thr = 1.0d-8 ,
>> mixing_beta = 0.7 ,
>> diagonalization = 'david' ,
>> /
>> &IONS
>> ion_dynamics = 'bfgs' ,
>> /
>> ATOMIC_SPECIES
>> H 1.00794 H.blyp-vbc.UPF
>> C 12.01070 C.blyp-mt.UPF
>> N 14.00670 N.blyp-mt.UPF
>> O 15.99940 O.blyp-mt.UPF
>> ATOMIC_POSITIONS alat
>> O 0.006300000 0.868200000 -0.013020000
>> O 0.227050000 0.848140000 0.009000000
>> C 0.113660000 0.830180000 0.075430000
>> N -0.033250000 0.760590000 0.333950000
>> H -0.054180000 0.815120000 0.399610000
>> H -0.037610000 0.717490000 0.457260000
>> H 0.174350000 0.773830000 0.406070000
>> C 0.106340000 0.762260000 0.263410000
>> H 0.213720000 0.684400000 0.060870000
>> H 0.164840000 0.638380000 0.288880000
>> C 0.137820000 0.678170000 0.157380000
>> H -0.057580000 0.626040000 0.098650000
>> H -0.031440000 0.691400000 -0.106990000
>> C 0.009770000 0.646120000 -0.002820000
>> C 0.050230000 0.574960000 -0.158890000
>> H 0.112570000 0.595930000 -0.268380000
>> H 0.097240000 0.531350000 -0.055010000
>> N -0.075080000 0.540090000 -0.301670000
>> H -0.166460000 0.552870000 -0.257220000
>> C -0.064600000 0.493230000 -0.493500000
>> N 0.058320000 0.475550000 -0.553220000
>> H 0.142080000 0.497130000 -0.455420000
>> H 0.065820000 0.440830000 -0.695370000
>> N -0.177240000 0.464120000 -0.625370000
>> H -0.268580000 0.477200000 -0.581240000
>> H -0.169570000 0.429410000 -0.767470000
>> O 0.463600000 -0.043890000 0.555130000
>> O 0.676180000 -0.009900000 0.529510000
>> C 0.549490000 -0.001970000 0.458450000
>> N 0.351640000 0.045210000 0.173950000
>> H 0.337800000 -0.009980000 0.098730000
>> H 0.317190000 0.088270000 0.055990000
>> H 0.551850000 0.048920000 0.119150000
>> C 0.499980000 0.058530000 0.254810000
>> H 0.616920000 0.152610000 0.434850000
>> H 0.513740000 0.185840000 0.206620000
>> C 0.523500000 0.147600000 0.345010000
>> H 0.326790000 0.177670000 0.413310000
>> H 0.412360000 0.124580000 0.626920000
>> C 0.417650000 0.169790000 0.510300000
>> C 0.461390000 0.250030000 0.645100000
>> H 0.550340000 0.241340000 0.747570000
>> H 0.470870000 0.294590000 0.528260000
>> N 0.356090000 0.273940000 0.797270000
>> H 0.266500000 0.245270000 0.778340000
>> C 0.384690000 0.331760000 0.966840000
>> N 0.285130000 0.362190000 1.078710000
>> H 0.189970000 0.342050000 1.036490000
>> H 0.306350000 0.404930000 1.204040000
>> N 0.512780000 0.359050000 1.024210000
>> H 0.586910000 0.336560000 0.941400000
>> H 0.533710000 0.401790000 1.149600000
>> K_POINTS automatic
>> 1 1 2 0 0 0
>>
>> output
>>
>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>> 1st scf cycle
>> total energy = -444.47770127 Ry
>> total energy = -441.10569791 Ry
>> total energy = -446.68602825 Ry
>> total energy = -447.62548817 Ry
>> total energy = -448.15453672 Ry
>> total energy = -448.46833788 Ry
>> total energy = -448.61287829 Ry
>> total energy = -448.67285630 Ry
>> total energy = -448.69114667 Ry
>> total energy = -448.69770435 Ry
>> total energy = -448.70135093 Ry
>> total energy = -448.70226853 Ry
>> total energy = -448.70285701 Ry
>> total energy = -448.70298519 Ry
>> total energy = -448.70286927 Ry
>> total energy = -448.70303472 Ry
>> total energy = -448.70305341 Ry
>> total energy = -448.70306177 Ry
>> total energy = -448.70306603 Ry
>> total energy = -448.70306673 Ry
>> total energy = -448.70306716 Ry
>> total energy = -448.70306719 Ry
>> total energy = -448.70306726 Ry
>> total energy = -448.70306728 Ry
>> total energy = -448.70306728 Ry
>> total energy = -448.70306718 Ry
>> total energy = -448.70306728 Ry
>> ! total energy = -448.70306728 Ry
>> 2nd scf cycle
>> The total energy is the sum of the following terms:
>> total energy = 1602.57672833 Ry
>> total energy = -261.03039993 Ry
>> total energy = -400.86591140 Ry
>> total energy = -492.37764028 Ry
>> total energy = -531.70339919 Ry
>> total energy = -504.40776813 Ry
>> total energy = -490.10899369 Ry
>> total energy = -477.82852059 Ry
>> total energy = -470.48422261 Ry
>> total energy = -445.34876720 Ry
>> total energy = -449.45349758 Ry
>> total energy = -449.55291781 Ry
>> total energy = -449.40196579 Ry
>> total energy = -449.87915378 Ry
>> total energy = -450.01682354 Ry
>> total energy = -450.27164800 Ry
>> total energy = -450.24541938 Ry
>> total energy = -450.32092592 Ry
>> total energy = -450.31314769 Ry
>> total energy = -450.32636814 Ry
>> total energy = -450.32457469 Ry
>> total energy = -450.32850876 Ry
>> total energy = -450.32931802 Ry
>> total energy = -450.32968998 Ry
>> total energy = -450.32981075 Ry
>> total energy = -450.32987568 Ry
>> total energy = -450.32988962 Ry
>> total energy = -450.32990107 Ry
>> total energy = -450.32990215 Ry
>> total energy = -450.32990281 Ry
>> total energy = -450.32990318 Ry
>> total energy = -450.32990319 Ry
>> total energy = -450.32990330 Ry
>> total energy = -450.32990331 Ry
>> total energy = -450.32990332 Ry
>> total energy = -450.32990333 Ry
>> total energy = -450.32990333 Ry
>> ! total energy = -450.32990333 Ry
>> 3rd scf cycle
>> The total energy is the sum of the following terms:
>> total energy = 1127.40025953 Ry
>> total energy = -270.86466006 Ry
>> total energy = -367.65634264 Ry
>> total energy = -477.47919326 Ry
>> total energy = -508.03847905 Ry
>> total energy = -494.92529892 Ry
>> total energy = -471.95028668 Ry
>> total energy = -473.01270224 Ry
>> total energy = -464.52895034 Ry
>> total energy = -455.51329956 Ry
>> total energy = -467.52561861 Ry
>> total energy = -1360.44233044 Ry
>> total energy = -1469.89042473 Ry
>> total energy = -856.77211363 Ry
>> total energy = -12023.72150849 Ry
>> total energy = -17915.97548355 Ry
>> total energy = -77606.82756320 Ry
>> total energy = -42261.22295966 Ry
>> total energy = -836090.62830633 Ry
>> total energy = -115214.40657260 Ry
>> total energy = -732510.20012879 Ry
>> total energy =-7369029.88932775 Ry
>> total energy = -54608.47648575 Ry
>> total energy =-1341934.04893132 Ry
>> total energy = -145574.48920004 Ry
>> total energy = -164885.26726807 Ry
>> total energy = -97756.91241949 Ry
>> total energy = -867690.72077028 Ry
>> total energy = 1819916.49341458 Ry
>> total energy = -67633.18909003 Ry
>> total energy = -402823.51572617 Ry
>> total energy = 49301.28423335 Ry
>> total energy = -349936.48164395 Ry
>> total energy = -20753.07935822 Ry
>> total energy = 7160.61155428 Ry
>> total energy = -3602.60999725 Ry
>> total energy = -4118.80162131 Ry
>> total energy = -6427.01693171 Ry
>> total energy = -29417.47652887 Ry
>> total energy = -6155.86857951 Ry
>> total energy = -12862.43398660 Ry
>> total energy = 138138.85154563 Ry
>> total energy = -90324.12371857 Ry
>> total energy = -4282.21686040 Ry
>> total energy =-1262004.48729237 Ry
>> total energy = -14841.42259369 Ry
>> total energy = 73967.33011889 Ry
>> total energy = -57656.36027898 Ry
>> total energy = -150330.15459908 Ry
>> total energy = -316170.25157964 Ry
>> total energy = -143193.85853904 Ry
>> total energy =-1894060.44014357 Ry
>> total energy = -25727.90739678 Ry
>> total energy = -812915.07913064 Ry
>> total energy = -25767.03363674 Ry
>> total energy = 95108.46801647 Ry
>> total energy = -106636.42022006 Ry
>> total energy = -35525.11547877 Ry
>> total energy = 11837.96910624 Ry
>> total energy = 13449.30600193 Ry
>> total energy = 5843.85495556 Ry
>> total energy = 2841.84456624 Ry
>> total energy = -18383.84701528 Ry
>> total energy = -596888.03263347 Ry
>> total energy = -603820.52949019 Ry
>> total energy = -222463.38022556 Ry
>> total energy = 251594.42284418 Ry
>> total energy = -121114.52945457 Ry
>> total energy = -63201.34503495 Ry
>> total energy = -95968.85995367 Ry
>> total energy = -16770.72230086 Ry
>> total energy = -92607.36976327 Ry
>> total energy = -41713.30243789 Ry
>> total energy = -2430.23763788 Ry
>> total energy = 351737.36207456 Ry
>> total energy = -20182.46222984 Ry
>> total energy = -52071.64253800 Ry
>> total energy = -20916.07774523 Ry
>> total energy = -30413.01409531 Ry
>> total energy = -86681.50736032 Ry
>> total energy = -20422.65580019 Ry
>> total energy = -2427.53225565 Ry
>> total energy = 8793.62932173 Ry
>> total energy = -4555.10056547 Ry
>> total energy = -433193.61487450 Ry
>> total energy = 15908.91177033 Ry
>> total energy = -323.44335608 Ry
>> total energy = -50.87439070 Ry
>> total energy = 1521.22306377 Ry
>> total energy = -805.61684931 Ry
>> total energy = 3930.25664776 Ry
>> total energy = 4182.32222081 Ry
>> total energy = -135325.40328477 Ry
>> total energy = 10717.98974645 Ry
>> total energy = 2370.20150636 Ry
>> total energy = -56704.52411539 Ry
>> total energy =-4941737.50737528 Ry
>> total energy = -193679.01460175 Ry
>> total energy = -425612.89539264 Ry
>> total energy = -64835.97370133 Ry
>> total energy = -2951.17321221 Ry
>> total energy = -181731.79310192 Ry
>> total energy =-2193099.93202057 Ry
>> total energy =-1134382.06916727 Ry
>> total energy = 5793.49554942 Ry
>> total energy = -46848.43531190 Ry
>> total energy = 1461.85543606 Ry
>> total energy = -510293.26994786 Ry
>> total energy = -7975.78885604 Ry
>> total energy = -8725.22622145 Ry
>> total energy = -19644.28558532 Ry
>> total energy = 11940.18887031 Ry
>> total energy = 6457.06323516 Ry
>> total energy = 1103.92810436 Ry
>> total energy = 2893.50217431 Ry
>> total energy = -4525.42441239 Ry
>> total energy = -4955.24472070 Ry
>> total energy = -183165.02884820 Ry
>> total energy = -355423.61133821 Ry
>> total energy = -12741.87489097 Ry
>> total energy = -85989.04863948 Ry
>> total energy = 11631.49308038 Ry
>> total energy = -4965.18670947 Ry
>> total energy = 18123.33143406 Ry
>> total energy = 2115.29844343 Ry
>> total energy = -41960.94223872 Ry
>> total energy = -241604.19094563 Ry
>> total energy = 11312.34548313 Ry
>> total energy = 4463.25753562 Ry
>> total energy = 634.07472737 Ry
>> total energy = 402.16790639 Ry
>> total energy = 1245.68331418 Ry
>> total energy = -14347.14028587 Ry
>> total energy = -334228.09543986 Ry
>> total energy = -53650.11813230 Ry
>> total energy =-4650611.30012981 Ry
>> total energy = 3118.94652115 Ry
>> total energy = -19304.27980651 Ry
>> total energy = 2136.07330390 Ry
>> total energy = -38788.33233101 Ry
>> total energy = -497224.63738388 Ry
>> total energy = -68120.90604511 Ry
>> total energy = -36452.05101762 Ry
>> total energy = -31879.77151480 Ry
>> total energy = 1376.55686795 Ry
>> total energy = 6489.53519978 Ry
>> total energy = -23762.45836753 Ry
>> total energy =-3767201.60838266 Ry
>> total energy = -11910.13119023 Ry
>> total energy = 12936.82646959 Ry
>> total energy = 10971.51494429 Ry
>> total energy = -137408.01395323 Ry
>> total energy = -37638.68014813 Ry
>> total energy = 8082.49083028 Ry
>> total energy = -33678.23218483 Ry
>> total energy = -2791.18281730 Ry
>> total energy = 11727.74715037 Ry
>> total energy = 3326.05275710 Ry
>> total energy = 1921.35206389 Ry
>> total energy = 1041.10303674 Ry
>> total energy = 501.51144015 Ry
>> total energy = -2333.32260021 Ry
>> total energy = -60786.08221934 Ry
>> total energy =-1631407.70938908 Ry
>> total energy = -13614.46974812 Ry
>> total energy = -293.75121510 Ry
>> total energy = -59627.79266936 Ry
>> total energy = 11315.85754467 Ry
>> total energy = 490.28959605 Ry
>> total energy = -86.94797863 Ry
>> total energy = -538.69704750 Ry
>> total energy = -3968.51126309 Ry
>> total energy = 1359552.78652115 Ry
>> total energy = -453366.48247002 Ry
>> total energy = 5177.43771390 Ry
>> total energy = 2209.60726563 Ry
>> total energy = -309729.76688842 Ry
>> total energy = -69675.74528908 Ry
>> total energy =-1247259.23403397 Ry
>> total energy = 68454.72012497 Ry
>> total energy = -114487.22745002 Ry
>> total energy =-1178059.11137572 Ry
>> total energy = -748529.99354209 Ry
>> total energy = 10155.10016359 Ry
>> total energy = -152305.47205160 Ry
>> total energy = -83784.00019900 Ry
>> total energy = -207315.59322129 Ry
>> total energy = -60296.11405693 Ry
>> total energy = -18983.66628191 Ry
>> total energy = 10493.97850850 Ry
>> total energy = -3663.05131031 Ry
>> total energy = -25083.19846901 Ry
>> total energy = -15574.04140223 Ry
>> total energy = 112.58007596 Ry
>> total energy = -50125.83396695 Ry
>> total energy = 851.75937794 Ry
>> total energy = 3722.24654404 Ry
>> total energy = -214547.65101163 Ry
>> total energy = 505429.27447907 Ry
>> total energy = -23301.06842649 Ry
>>
>>
>>
>> Dr. Yin Li
>> Research Associate
>> Department of Biophysics,Medical School, University of Pecs,
>> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
>> Phone: +36-72-535271/36271
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://pwscf.org/pipermail/pw_forum/attachments/20150606/0b071f32/attachment-0001.html
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Sat, 6 Jun 2015 18:09:33 +0100
>> From: Samuel Ponc? <samuel.pon at gmail.com>
>> Subject: Re: [Pw_forum] Order of the q in the star for each dyn files
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <CAESzT+6kW4zX9SV2WC=QA3=
>> 8v1J9FfWRA-hMaMMigVfpg6e_fA at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear Lorenzo,
>>
>> The q2qstar should give the same order but it does not.
>>
>> Actually there is more than the order. The signs can be different.
>>
>> For example I get
>> 0.5 0.5 0.5 in the sxq variable of the phonon code and -0.5 -0.5 -0.5 in
>> the sxq variable of the q2qstar code.
>>
>> I know that it is the same point in diamond but this can leads to
>> problems,
>> especially when the crystal does not respect time reversal (maybe in that
>> case the code produce the same result, I did not test).
>> Additionally, it does not really make sense that they produce different
>> results.
>>
>> My scf.in input is
>> &control
>> calculation = 'scf'
>> prefix = 'diam'
>> restart_mode = 'from_scratch'
>> wf_collect = .false.
>> pseudo_dir = '../../pp'
>> outdir = './'
>> tprnfor = .true.
>> tstress = .true.
>> /
>> &system
>> ibrav = 2
>> celldm(1) = 6.64245
>> nat = 2
>> ntyp = 1
>> ecutwfc = 40
>> nbnd = 4
>> /
>> &electrons
>> diagonalization = 'david'
>> mixing_beta = 0.7
>> conv_thr = 1.0d-10
>> /
>> ATOMIC_SPECIES
>> C 12.01078 C.UPF
>> ATOMIC_POSITIONS alat
>> C 0.00 0.00 0.00
>> C 0.25 0.25 0.25
>> K_POINTS automatic
>> 4 4 4 1 1 1
>>
>> My ph.in input is
>> prefix = 'diam',
>> epsil = .true.,
>> fildyn = 'diam.dyn',
>> ldisp = .true.
>> fildvscf = 'dvscf'
>> nq1=6,
>> nq2=6,
>> nq3=6,
>> tr2_ph = 1.0d-12,
>> /
>>
>> Best Regards,
>>
>> Samuel Ponce,
>> Department of Materials, University of Oxford
>>
>>
>>
>>
>>
>> 2015-06-05 21:57 GMT+01:00 Lorenzo Paulatto <
>> lorenzo.paulatto at impmc.upmc.fr>
>> :
>>
>> >
>> >
>> > On 05/06/15 22:26, Samuel Ponc? wrote:
>> > > Dear all,
>> > >
>> > > I'm a bit confused by the ordering of the q points that belong to the
>> > > star of a q-point.
>> >
>> > Dear Samuel,
>> > the order is not important, if for some reason you need a specific order
>> > your code is going to break sooner or later.
>> >
>> > Anyway, q2qstar uses the same subroutines as phonon, so in principle it
>> > should give the same order. If you have a valid reason for requiring the
>> > same order and if you provide enough input and example files to
>> > reproduce your case, I may have a look.
>> >
>> > regards
>> > > --
>> > > Dr. Lorenzo Paulatto
>> > > IdR @ IMPMC -- CNRS & Universit? Paris 6
>> > > +33 (0)1 44 275 084 / skype: paulatz
>> > > http://www-int.impmc.upmc.fr/~paulatto/
>> > > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> -------------- next part --------------
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>> http://pwscf.org/pipermail/pw_forum/attachments/20150606/c016d713/attachment-0001.html
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Sun, 7 Jun 2015 09:17:23 +0800
>> From: " Jin Zelin " <jzlhubei at gmail.com>
>> Subject: Re: [Pw_forum] A problem on k points
>> To: " PWSCF Forum " <pw_forum at pwscf.org>
>> Message-ID: <tencent_445955E41C0B4575179E5EA0 at qq.com>
>> Content-Type: text/plain; charset="gb18030"
>>
>> they are in different coordinate. the input k points are in fractional
>> reciprocial crystal coordinate.
>>
>>
>> Jin Zelin
>> School of Energy & Power Engineering
>> Huazhong University of Science & Technology
>> 1037 Luoyu Road, Wuhan 430074, P.R. China
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> ------------------ Original ------------------
>> From: "??(PANG Rui)";<pang.r at sustc.edu.cn>;
>> Send time: Saturday, Jun 6, 2015 2:07 PM
>> To: "PWSCF Forum"<pw_forum at pwscf.org>;
>>
>> Subject: [Pw_forum] A problem on k points
>>
>>
>>
>> Dear all
>> 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?
>> The following is the input.
>>
>> &control
>> pseudo_dir = "~/QE5/pseudo"
>> calculation="nscf"
>> prefix='fn'
>> wf_collect=.true.
>> verbosity='high'
>> /
>> &system
>> ibrav= 0, nat= 9, ntyp= 3,
>> ecutwfc = 50.0
>> ecutrho= 480.0
>> occupations='smearing',
>> degauss=0.01,
>> smearing='gauss'
>> vdw_corr='dft-d'
>> nspin=2
>> starting_magnetization(3)=1.0
>> nbnd=50
>> /
>> &electrons
>> electron_maxstep=300
>> /
>> ATOMIC_SPECIES
>> H 1 H.pbe-kjpaw_psl.0.1.UPF
>> C 12 C.pbe-n-kjpaw_psl.0.1.UPF
>> O 16 O.pbe-n-kjpaw_psl.0.1.UPF
>> ATOMIC_POSITIONS (angstrom)
>> H -4.865087542 -2.127411572 9.111552182
>> H -6.067108003 -4.611720156 9.108780553
>> H -3.958308796 -6.385029753 9.058720276
>> H -1.718150718 -4.775280390 9.047217259
>> C -4.455131635 -3.130273335 9.102503393
>> C -5.007312357 -4.377795144 9.098769965
>> C -3.910723167 -5.300711418 9.074028905
>> C -2.776348928 -4.543109474 9.065277381
>> O -3.089615232 -3.211063002 9.081589500
>> K_POINTS crystal
>> 36
>> 0.00000000 0.00000000 0.00000000 2.777778e-02
>> 0.00000000 0.16666667 0.00000000 2.777778e-02
>> 0.00000000 0.33333333 0.00000000 2.777778e-02
>> 0.00000000 0.50000000 0.00000000 2.777778e-02
>> 0.00000000 0.66666667 0.00000000 2.777778e-02
>> 0.00000000 0.83333333 0.00000000 2.777778e-02
>> 0.16666667 0.00000000 0.00000000 2.777778e-02
>> 0.16666667 0.16666667 0.00000000 2.777778e-02
>> 0.16666667 0.33333333 0.00000000 2.777778e-02
>> 0.16666667 0.50000000 0.00000000 2.777778e-02
>> 0.16666667 0.66666667 0.00000000 2.777778e-02
>> 0.16666667 0.83333333 0.00000000 2.777778e-02
>> 0.33333333 0.00000000 0.00000000 2.777778e-02
>> 0.33333333 0.16666667 0.00000000 2.777778e-02
>> 0.33333333 0.33333333 0.00000000 2.777778e-02
>> 0.33333333 0.50000000 0.00000000 2.777778e-02
>> 0.33333333 0.66666667 0.00000000 2.777778e-02
>> 0.33333333 0.83333333 0.00000000 2.777778e-02
>> 0.50000000 0.00000000 0.00000000 2.777778e-02
>> 0.50000000 0.16666667 0.00000000 2.777778e-02
>> 0.50000000 0.33333333 0.00000000 2.777778e-02
>> 0.50000000 0.50000000 0.00000000 2.777778e-02
>> 0.50000000 0.66666667 0.00000000 2.777778e-02
>> 0.50000000 0.83333333 0.00000000 2.777778e-02
>> 0.66666667 0.00000000 0.00000000 2.777778e-02
>> 0.66666667 0.16666667 0.00000000 2.777778e-02
>> 0.66666667 0.33333333 0.00000000 2.777778e-02
>> 0.66666667 0.50000000 0.00000000 2.777778e-02
>> 0.66666667 0.66666667 0.00000000 2.777778e-02
>> 0.66666667 0.83333333 0.00000000 2.777778e-02
>> 0.83333333 0.00000000 0.00000000 2.777778e-02
>> 0.83333333 0.16666667 0.00000000 2.777778e-02
>> 0.83333333 0.33333333 0.00000000 2.777778e-02
>> 0.83333333 0.50000000 0.00000000 2.777778e-02
>> 0.83333333 0.66666667 0.00000000 2.777778e-02
>> 0.83333333 0.83333333 0.00000000 2.777778e-02
>> CELL_PARAMETERS angstrom
>> 7.667936645865039 0.000000000000000 0.000000000000000
>> 0.000000000000000 7.667936645865040 0.000000000000000
>> 0.000000000000000 0.000000000000000 25.0
>>
>> And the k points showed in the output file are :
>> number of k points= 172 gaussian smearing, width (Ry)= 0.0100
>> cart. coord. in units 2pi/alat
>> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
>> 0.0277778
>> k( 2) = ( 0.0000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 3) = ( 0.0000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 4) = ( 0.0000000 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 5) = ( 0.0000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 6) = ( 0.0000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 7) = ( 0.1666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 8) = ( 0.1666667 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 9) = ( 0.1666667 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 10) = ( 0.1666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 11) = ( 0.1666667 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 12) = ( 0.1666667 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 13) = ( 0.3333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 14) = ( 0.3333333 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 15) = ( 0.3333333 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 16) = ( 0.3333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 17) = ( 0.3333333 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 18) = ( 0.3333333 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 19) = ( 0.5000000 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 20) = ( 0.5000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 21) = ( 0.5000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 22) = ( 0.5000000 0.5000000 0.0000000), wk =
>> 0.0277778
>> k( 23) = ( 0.5000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 24) = ( 0.5000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 25) = ( 0.6666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 26) = ( 0.6666667 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 27) = ( 0.6666667 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 28) = ( 0.6666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 29) = ( 0.6666667 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 30) = ( 0.6666667 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 31) = ( 0.8333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 32) = ( 0.8333333 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 33) = ( 0.8333333 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 34) = ( 0.8333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 35) = ( 0.8333333 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 36) = ( 0.8333333 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 37) = ( 0.1666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 38) = ( 0.3333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 39) = ( 0.5000000 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 40) = ( 0.6666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 41) = ( 0.8333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 42) = ( 0.0000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 43) = ( -0.1666667 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 44) = ( -0.1666667 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 45) = ( 0.3333333 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 47) = ( 0.5000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 48) = ( -0.1666667 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 49) = ( 0.6666667 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 50) = ( 0.6666667 -0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 51) = ( -0.1666667 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 52) = ( 0.0000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 53) = ( -0.3333333 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 54) = ( 0.1666667 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 55) = ( 0.1666667 -0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 56) = ( -0.3333333 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 57) = ( 0.5000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 58) = ( -0.3333333 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 59) = ( -0.3333333 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 60) = ( 0.8333333 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 61) = ( 0.8333333 -0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 62) = ( 0.0000000 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 63) = ( 0.1666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 64) = ( 0.3333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 65) = ( 0.6666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 66) = ( 0.8333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 67) = ( 0.0000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 68) = ( -0.6666667 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 69) = ( 0.1666667 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 70) = ( 0.1666667 -0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 71) = ( -0.6666667 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 72) = ( 0.5000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 73) = ( -0.6666667 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 74) = ( -0.6666667 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 75) = ( 0.8333333 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 76) = ( 0.8333333 -0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 77) = ( 0.0000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 78) = ( -0.8333333 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 79) = ( -0.8333333 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 80) = ( 0.3333333 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 81) = ( 0.3333333 -0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 82) = ( 0.5000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 83) = ( -0.8333333 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 84) = ( 0.6666667 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 85) = ( 0.6666667 -0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 86) = ( -0.8333333 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 87) = ( 0.0000000 0.0000000 0.0000000), wk =
>> 0.0277778
>> k( 88) = ( 0.0000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 89) = ( 0.0000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 90) = ( 0.0000000 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 91) = ( 0.0000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 92) = ( 0.0000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 93) = ( 0.1666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 94) = ( 0.1666667 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 95) = ( 0.1666667 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 96) = ( 0.1666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 97) = ( 0.1666667 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 98) = ( 0.1666667 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 99) = ( 0.3333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 100) = ( 0.3333333 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 101) = ( 0.3333333 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 102) = ( 0.3333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 103) = ( 0.3333333 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 104) = ( 0.3333333 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 105) = ( 0.5000000 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 106) = ( 0.5000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 107) = ( 0.5000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 108) = ( 0.5000000 0.5000000 0.0000000), wk =
>> 0.0277778
>> k( 109) = ( 0.5000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 110) = ( 0.5000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 111) = ( 0.6666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 112) = ( 0.6666667 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 113) = ( 0.6666667 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 114) = ( 0.6666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 115) = ( 0.6666667 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 116) = ( 0.6666667 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 117) = ( 0.8333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 118) = ( 0.8333333 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 119) = ( 0.8333333 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 120) = ( 0.8333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 121) = ( 0.8333333 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 122) = ( 0.8333333 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 123) = ( 0.1666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 124) = ( 0.3333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 125) = ( 0.5000000 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 126) = ( 0.6666667 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 127) = ( 0.8333333 0.0000000 0.0000000), wk =
>> 0.0138889
>> k( 128) = ( 0.0000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 129) = ( -0.1666667 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 130) = ( -0.1666667 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 131) = ( 0.3333333 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 132) = ( 0.3333333 -0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 133) = ( 0.5000000 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 134) = ( -0.1666667 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 135) = ( 0.6666667 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 136) = ( 0.6666667 -0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 137) = ( -0.1666667 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 138) = ( 0.0000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 139) = ( -0.3333333 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 140) = ( 0.1666667 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 141) = ( 0.1666667 -0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 142) = ( -0.3333333 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 143) = ( 0.5000000 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 144) = ( -0.3333333 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 145) = ( -0.3333333 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 146) = ( 0.8333333 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 147) = ( 0.8333333 -0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 148) = ( 0.0000000 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 149) = ( 0.1666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 150) = ( 0.3333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 151) = ( 0.6666667 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 152) = ( 0.8333333 0.5000000 0.0000000), wk =
>> 0.0138889
>> k( 153) = ( 0.0000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 154) = ( -0.6666667 0.1666667 0.0000000), wk =
>> 0.0069444
>> k( 155) = ( 0.1666667 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 156) = ( 0.1666667 -0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 157) = ( -0.6666667 0.3333333 0.0000000), wk =
>> 0.0138889
>> k( 158) = ( 0.5000000 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 159) = ( -0.6666667 0.6666667 0.0000000), wk =
>> 0.0138889
>> k( 160) = ( -0.6666667 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 161) = ( 0.8333333 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 162) = ( 0.8333333 -0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 163) = ( 0.0000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 164) = ( -0.8333333 0.1666667 0.0000000), wk =
>> 0.0138889
>> k( 165) = ( -0.8333333 0.3333333 0.0000000), wk =
>> 0.0069444
>> k( 166) = ( 0.3333333 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 167) = ( 0.3333333 -0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 168) = ( 0.5000000 0.8333333 0.0000000), wk =
>> 0.0138889
>> k( 169) = ( -0.8333333 0.6666667 0.0000000), wk =
>> 0.0069444
>> k( 170) = ( 0.6666667 0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 171) = ( 0.6666667 -0.8333333 0.0000000), wk =
>> 0.0069444
>> k( 172) = ( -0.8333333 0.8333333 0.0000000), wk =
>> 0.0138889
>>
>> Thanks for your help.
>> Best wishes.
>>
>>
>>
>>
>> ------------------
>>
>>
>> ??(PANG Rui)
>>
>>
>>
>> South University of Science and Technology of China/Department of Physics
>>
>> No.1088,Xueyuan Road, Shenzhen,Guangdong
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>>
>> Message: 5
>> Date: Sun, 7 Jun 2015 08:53:49 +0530
>> From: Varadharajan Srinivasan <varadharajan.srinivasan at gmail.com>
>> Subject: Re: [Pw_forum] DFT+U+V
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <CAGgq-Nn4-vhXOWP_Q=3tS2NvB8ViiB5JRQ5=
>> MQSGp-FHjRPy8g at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear Matteo,
>>
>> Thanks. I will eagerly await your port.
>>
>> I figured V had to be calculated this way but I wasn't able to get this
>> clearly out of the paper from your paper. I will read more carefully.
>>
>> Best,
>> Vardha.
>>
>> On Sat, Jun 6, 2015 at 6:33 PM, Matteo Cococcioni <matteo at umn.edu> wrote:
>>
>> > Dear Vardha,
>> >
>> > DFT+U+V is not yet available on the latest version of QE, but I'm
>> working
>> > to port it, so stay tuned on this same channel :-). Hopefully it won't
>> take
>> > too long.
>> > If you compute U using PRB 0235105 (2005) you are also computing V (as
>> > off-diagonal element of the interaction matrix). You can find all the
>> > details in
>> > J. Phys.: Condens. Matter 22 055602 (2010)
>> >
>> > Best,
>> >
>> > Matteo
>> >
>> >
>> > On Sat, Jun 6, 2015 at 10:48 AM, Varadharajan Srinivasan <
>> > varadharajan.srinivasan at gmail.com> wrote:
>> >
>> >> Dear all,
>> >>
>> >> I was wondering if DFT+U+V option is available in the latest versions
>> of
>> >> QE? I am testing this on some covalent systems. Also, is it possible to
>> >> calculate the V from linear response just like the U? If so, could
>> anyone
>> >> point me to a good reference?
>> >>
>> >> Thanks,
>> >> Vardha.
>> >>
>> >> Asst. Prof., Chemistry
>> >> IISER Bhopal
>> >>
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://pwscf.org/mailman/listinfo/pw_forum
>> >>
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
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>> ------------------------------
>>
>> Message: 6
>> Date: Sat, 6 Jun 2015 23:01:40 -0500
>> From: Mehmet Topsakal <mtopsaka at umn.edu>
>> Subject: Re: [Pw_forum] Convergence
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <CA+K2PLFApmkX450akHeuNqxxFCvw2Cyo=
>> g8ee1bPe5CyT6o_Qg at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear Milwa,
>>
>> Erbium has f-electrons and they are very tough in DFT calculations.
>>
>> See http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html
>> and
>> http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf
>>
>> You need to switch magnetization on (nspin=2)
>> Maybe you need to add U.
>> Also you need to control occupations using starting_ns_eigenvalue tag (
>>
>> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024
>> )
>>
>> For Er, you should use this potential:
>> http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml
>>
>> Good luck
>>
>> On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <mulwawinfred at gmail.com>
>> wrote:
>>
>> > Dear all,
>> > I am doing the optical properties of TiO2 doped with Erbium, but my scf
>> > calculation
>> > is not converging. Please some body help. Attached is the input file.
>> > Kind regards
>> > Mulwa Winfred.
>> > D Phil Student, Computational Material Science Group,
>> > University of the Free State - QwaQwa,
>> > South Africa.
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Mehmet Topsakal
>> Chemical Engineering and Materials Science,
>> University of Minnesota, Postdoctoral Associate,
>> www.researchgate.net/profile/Mehmet_Topsakal
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 7
>> Date: Sun, 7 Jun 2015 09:28:03 +0200
>> From: Winfred Mulwa <mulwawinfred at gmail.com>
>> Subject: Re: [Pw_forum] Convergence
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>> <
>> CAOH0W46p9xTp3QrPza+51wqV5bz5oidp6c_GoehrdLPK0CJK_g at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Thank you so much
>> Kind regards
>>
>> On Sun, Jun 7, 2015 at 6:01 AM, Mehmet Topsakal <mtopsaka at umn.edu> wrote:
>>
>> > Dear Milwa,
>> >
>> > Erbium has f-electrons and they are very tough in DFT calculations.
>> >
>> > See http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html
>> > and
>> > http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf
>> >
>> > You need to switch magnetization on (nspin=2)
>> > Maybe you need to add U.
>> > Also you need to control occupations using starting_ns_eigenvalue tag (
>> >
>> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024
>> > )
>> >
>> > For Er, you should use this potential:
>> > http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml
>> >
>> > Good luck
>> >
>> > On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <mulwawinfred at gmail.com>
>> > wrote:
>> >
>> >> Dear all,
>> >> I am doing the optical properties of TiO2 doped with Erbium, but my scf
>> >> calculation
>> >> is not converging. Please some body help. Attached is the input file.
>> >> Kind regards
>> >> Mulwa Winfred.
>> >> D Phil Student, Computational Material Science Group,
>> >> University of the Free State - QwaQwa,
>> >> South Africa.
>> >>
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://pwscf.org/mailman/listinfo/pw_forum
>> >>
>> >
>> >
>> >
>> > --
>> > Mehmet Topsakal
>> > Chemical Engineering and Materials Science,
>> > University of Minnesota, Postdoctoral Associate,
>> > www.researchgate.net/profile/Mehmet_Topsakal
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Mulwa Winfred.
>> D Phil Student, Computational Material Science Group,
>> University of the Free State - QwaQwa,
>> South Africa.
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 8
>> Date: Sun, 7 Jun 2015 15:57:54 +0800
>> From: Fan Tian <lesite at live.cn>
>> Subject: [Pw_forum] convergence
>> To: pw_forum at pwscf.org
>> Message-ID: <BLU437-SMTP97D504E6F934F4D787FC57CDB00 at phx.gbl>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear all,
>> I am doing relax for my BiPO4 surface structure by using a slab model.
>> but my BFGS steps seems not conveging. Attached is my input file.how can
>> i improve it?
>>
>> Kind regards
>> --
>> Fan Tian? School of Chemistry and Environmental Engineering? Wuhan
>> Institute of Technology Wuhan 430072 Hubei, PR China TEL:+86 15827220613
>> Email? lesite at live.cn lesite2009 at gmail.com
>> -------------- next part --------------
>> &CONTROL
>> calculation = 'relax' ,
>> outdir = '/home/tianfan/Work/BPO/Bi-BiPOx' ,
>> pseudo_dir = '/home/tianfan/Work/upf_files/' ,
>> /
>> &SYSTEM
>> ibrav = 14,
>> celldm(1) = 15.44325274,
>> celldm(2) = 1.699172342,
>> celldm(3) = 2.272195393,
>> celldm(4) = 0,
>> celldm(5) = 0,
>> celldm(6) = 0,
>> nat = 92,
>> ntyp = 3,
>> ecutwfc = 50 ,
>> ecutrho = 600 ,
>> occupations = 'smearing' ,
>> degauss = 0.05D0 ,
>> smearing = 'methfessel-paxton' ,
>> /
>> &ELECTRONS
>> conv_thr = 1.D-7 ,
>> mixing_mode = 'local-TF' ,
>> mixing_beta = 0.3D0 ,
>> mixing_ndim = 10,
>> /
>> &IONS
>> ion_dynamics = 'bfgs' ,
>> /
>> ATOMIC_SPECIES
>> O 15.99900 O.pbe-rrkjus.UPF
>> P 30.97400 P.pbe-n-van.UPF
>> Bi 208.98000 Bi.pbe-d-mt.UPF
>> ATOMIC_POSITIONS crystal
>> O 0.335289020 0.003890429 0.277370470
>> O 0.448891245 0.166669693 0.260501442
>> O 0.981346000 0.170515000 0.000000000 0 0 0
>> O 0.118349000 0.073130000 0.047562000 0 0 0
>> O 0.622606367 0.042798518 0.327699412
>> O 0.395600195 0.109054824 0.392499250
>> O 0.904644000 0.104445000 0.095310000 0 0 0
>> O 0.150839000 0.254995000 0.181570000 0 0 0
>> O 0.609613493 0.260469483 0.473044501
>> O 0.046204000 0.420515000 0.179434000 0 0 0
>> O 0.482721318 0.432504943 0.461206540
>> Bi 0.490275557 0.213775902 0.577686524
>> O 0.909201000 0.323130000 0.131872000 0 0 0
>> O 0.122905000 0.354445000 0.084125000 0 0 0
>> O 0.558385129 0.339218089 0.348679384
>> O 0.093128925 0.518746657 0.465249510
>> O 0.650839000 0.495005000 0.181570000 0 0 0
>> O 0.057025835 0.340317041 0.478365924
>> O 0.546204000 0.329485000 0.179434000 0 0 0
>> O 0.409201000 0.426870000 0.131872000 0 0 0
>> O 0.833299832 0.440115287 0.415808963
>> O 0.081795345 0.408286482 0.348191621
>> O 0.622905000 0.395555000 0.084125000 0 0 0
>> O 0.849496227 0.250985968 0.271151086
>> O 0.481346000 0.079485000 0.000000000 0 0 0
>> O 0.946565788 0.084593611 0.260477830
>> O 0.128547604 0.201603181 0.326646041
>> O 0.618349000 0.176870000 0.047562000 0 0 0
>> O 0.404644000 0.145555000 0.095310000 0 0 0
>> O 0.869214923 0.153486154 0.388486322
>> O 0.347113496 0.501464833 0.274388063
>> O 0.449366349 0.667762074 0.258615571
>> O 0.981346000 0.670515000 0.000000000 0 0 0
>> O 0.118349000 0.573130000 0.047562000 0 0 0
>> O 0.628967779 0.550739508 0.328426264
>> O 0.389164748 0.608932324 0.389071867
>> O 0.904644000 0.604445000 0.095310000 0 0 0
>> O 0.150839000 0.754995000 0.181570000 0 0 0
>> O 0.604357689 0.740409987 0.466774689
>> O 0.046204000 0.920515000 0.179434000 0 0 0
>> O 0.541903495 0.920008670 0.472203214
>> O 0.341204887 0.805435588 0.411920525
>> O 0.909201000 0.823130000 0.131872000 0 0 0
>> O 0.122905000 0.854445000 0.084125000 0 0 0
>> O 0.585623350 0.840955052 0.345368553
>> O 0.108838954 1.002161782 0.470950694
>> O 0.650839000 0.995005000 0.181570000 0 0 0
>> O 0.026142932 0.824209032 0.471706812
>> O 0.546204000 0.829485000 0.179434000 0 0 0
>> O 0.409201000 0.926870000 0.131872000 0 0 0
>> O 0.843011186 0.948041683 0.411559667
>> O 0.083837754 0.903629138 0.347207732
>> O 0.622905000 0.895555000 0.084125000 0 0 0
>> O 0.851025842 0.747488918 0.272711527
>> O 0.481346000 0.579485000 0.000000000 0 0 0
>> O 0.952301027 0.580705105 0.260958152
>> O 0.129497976 0.698864321 0.329953643
>> O 0.618349000 0.676870000 0.047562000 0 0 0
>> O 0.404644000 0.645555000 0.095310000 0 0 0
>> O 0.882950945 0.645437268 0.390044567
>> P 0.444758330 0.080368119 0.315375447
>> P 0.987297000 0.081820000 0.035345000 0 0 0
>> P 0.040253000 0.331820000 0.144089000 0 0 0
>> P 0.488261759 0.328864587 0.428374136
>> P 0.026924895 0.427372841 0.429309544
>> P 0.540253000 0.418180000 0.144089000 0 0 0
>> P 0.487297000 0.168180000 0.035345000 0 0 0
>> P 0.946681202 0.172168350 0.315550721
>> P 0.445771900 0.581438793 0.312514075
>> P 0.987297000 0.581820000 0.035345000 0 0 0
>> P 0.040253000 0.831820000 0.144089000 0 0 0
>> P 0.531190305 0.826427029 0.426660197
>> P 0.030443948 0.921349134 0.429256194
>> P 0.540253000 0.918180000 0.144089000 0 0 0
>> P 0.487297000 0.668180000 0.035345000 0 0 0
>> P 0.946700232 0.668356725 0.313867087
>> Bi 0.190064000 0.069560000 0.173646000 0 0 0
>> Bi 0.664301540 0.063456829 0.451000689
>> Bi 0.301701403 0.318593418 0.278620374
>> Bi 0.837486000 0.319560000 0.005788000 0 0 0
>> Bi 0.337486000 0.430440000 0.005788000 0 0 0
>> Bi 0.812509104 0.422354073 0.286894574
>> Bi 0.200481543 0.198495481 0.467761181
>> Bi 0.690064000 0.180440000 0.173646000 0 0 0
>> Bi 0.190064000 0.569560000 0.173646000 0 0 0
>> Bi 0.652670718 0.565583758 0.448486572
>> Bi 0.315306093 0.826567240 0.285270542
>> Bi 0.837486000 0.819560000 0.005788000 0 0 0
>> Bi 0.337486000 0.930440000 0.005788000 0 0 0
>> Bi 0.821430056 0.926963002 0.285360452
>> Bi 0.161359734 0.686618854 0.450626688
>> Bi 0.690064000 0.680440000 0.173646000 0 0 0
>> K_POINTS tpiba
>> 1
>> 0.000000000 0.000000000 0.000000000 1.000000000
>>
>> ------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> End of Pw_forum Digest, Vol 95, Issue 6
>> ***************************************
>>
>
>
>
> --
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> INDIA
> +91-7805081167
> banoamreen.7 at gmail.com
>
--
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-7805081167
banoamreen.7 at gmail.com
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