[Pw_forum] Pw_forum Digest, Vol 95, Issue 6

Amreen Bano banoamreen.7 at gmail.com
Mon Jun 8 08:49:22 CEST 2015


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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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> 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 --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150606/061ca380/attachment-0001.html
>
> ------------------------------
>
> 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
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> ------------------------------
>
> 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
> >
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> ------------------------------
>
> 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 --------------
> An HTML attachment was scrubbed...
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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
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