[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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> than "Re: Contents of Pw_forum digest..."
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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 --------------
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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
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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.
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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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