[Pw_forum] Occupation number
Hi All, When I tried to do GGA/GGA+U computation on Ni3V2O8, the occupation number of Ni looks a little weird. In this compound, d orbitals of Ni split into t2g (dxy, dxz,dyz) and eg (dx^2-y^2, dz^2) because of NiO6 octahedral coordination. So the down spin will occupy t2g states. But both GGA and GGA+U results show the occupation of dxz, dyz and dx^2-y^2. I tried to write occupation matrix using starting_ns_eigenvalue so that the occupation can be dxy, dxz and dyz, but the scf calculation can not reach convergence. Any suggestion is appreciated! GGA after the first iteration: eigenvalues: 0.059 0.066 0.075 0.146 0.161 eigenvectors: 0.009 0.001 0.000 0.000 0.990 0.000 0.000 0.997 0.003 0.000 0.076 0.924 0.000 0.000 0.000 0.916 0.075 0.000 0.000 0.009 0.000 0.000 0.003 0.997 0.000 occupations: 0.160 0.001 0.000 -0.010 0.000 0.001 0.075 0.000 0.000 -0.004 0.000 0.000 0.066 -0.002 0.001 -0.010 0.000 -0.002 0.060 0.000 0.000 -0.004 0.001 0.000 0.146 GGA after scf convergence: eigenvalues: 0.336 0.364 0.987 0.988 0.991 eigenvectors: 0.030 0.968 0.002 0.000 0.000 0.001 0.000 0.026 0.822 0.151 0.000 0.000 0.063 0.175 0.761 0.000 0.001 0.909 0.002 0.088 0.968 0.030 0.000 0.001 0.000 occupations: 0.364 -0.003 -0.014 0.022 0.005 -0.003 0.988 -0.001 0.000 -0.024 -0.014 -0.001 0.990 0.001 0.001 0.022 0.000 0.001 0.987 -0.001 0.005 -0.024 0.001 -0.001 0.338 GGA+U after the first iteration: eigenvalues: 0.071 0.079 0.095 0.157 0.172 eigenvectors: 0.008 0.000 0.000 0.000 0.992 0.024 0.363 0.607 0.006 0.000 0.000 0.630 0.369 0.001 0.000 0.967 0.006 0.018 0.000 0.008 0.000 0.000 0.006 0.993 0.000 occupations: 0.171 0.001 0.001 -0.009 0.000 0.001 0.089 -0.008 -0.003 -0.005 0.001 -0.008 0.085 0.001 0.002 -0.009 -0.003 0.001 0.072 0.000 0.000 -0.005 0.002 0.000 0.157 GGA+U after scf convergence: eigenvalues: 0.265 0.306 0.995 0.996 0.996 eigenvectors: 0.010 0.988 0.001 0.000 0.000 0.001 0.000 0.003 0.919 0.077 0.000 0.000 0.098 0.060 0.841 0.000 0.001 0.897 0.020 0.082 0.989 0.010 0.000 0.001 0.000 occupations: 0.307 -0.002 -0.014 0.023 0.004 -0.002 0.995 0.000 0.000 -0.024 -0.014 0.000 0.996 0.001 0.000 0.023 0.000 0.001 0.994 -0.001 0.004 -0.024 0.000 -0.001 0.266 -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/9ac62cf4/attachment-0001.htm
[Pw_forum] Error/Warning in Ph.x
Dear All During phonon calculation i get a message like this. Tried to find the answer in the pw_forum got something similar but couldnt figure wat it is. Can anyone please help me in this regard Cannot match namelist object name electron_phonon namelist read: missplaced = sign Cannot match namelist object name interpolated',^M with regards ramesh With regards K. Ramesh Kumar Research Scholar Department of Physics IIT-Madras Chennai-600 036 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/764a9dac/attachment.htm
[Pw_forum] Problem with Pseudopotentials and Input Information
> > your help is very much appreciated. It will be even more appreciated > if you provide an example of a pseudopotential that works if you > remove the input data section ( ... I guess), > doesn't work as is (please also provide you definition of "doesn't work": > yields an error while reading the pseudopotential file?). I hadn't checked > if the pseudopotentials with the new input information actually work, but > I don't see any reason why they shouldn't (and the only one I just tried > seems to have no problem) > > Paolo > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > The top of an offending pseudopotential (C for PW91) is below. I had the same problem with other functionals, too. All the PPs I tried with Lorenzo Paulatto as the author required me to delete to (as you surmised), and those with "ADC" as the author did not have this problem. (I suppose that could be a coincidence; it was just something I noticed.) When I used the C PP without deleting that section, the code would run up through 'Reading input from qe.in' and then quit, but I don't think it gave an error message. I think the only file it generated was the .out file. As you say, it seems odd that this section would cause any problems, but that seems to be the case for me. Hope that helps. Matt Montemore University of Colorado Boulder Generated using "atomic" code by A. Dal Corso v.5.0.1 svn rev. 9381 Author: "Lorenzo Paulatto" /paulatto at sissa.it/ Generation date: 27Aug2012 Pseudopotential type: PAW Element: C Functional: SLA PW GGX GGC Suggested minimum cutoff for wavefunctions: 37. Ry Suggested minimum cutoff for charge density: 147. Ry The Pseudo was generated with a Scalar-Relativistic Calculation L component and cutoff radius for Local Potential: 2 1.1000 Valence configuration: nl pn l occ RcutRcut US E pseu 2S 1 0 2.00 1.000 1.300-1.014050 2P 2 1 2.00 1.000 1.450-0.392710 Generation configuration: 2S 1 0 2.00 1.000 1.300-1.014042 2S 1 0 0.00 1.000 1.300 0.05 2P 2 1 2.00 1.000 1.450-0.392707 2P 2 1 0.00 1.000 1.450 0.05 3D 3 2 -2.00 1.100 1.100 0.10 Pseudization used: troullier-martins title='C', zed=6, rel=1, config='[He] 2s2 2p2 3d-2', iswitch=3, dft='PW91' / lpaw=.true., pseudotype=3, file_pseudopw='C.pw91-n-kjpaw.UPF', author='"Lorenzo Paulatto" ', lloc=2, which_augfun ='BESSEL', rmatch_augfun=1.1, nlcc=.true., new_core_ps=.true., rcore=0.8, tm=.true. / 5 2S 1 0 2.00 0.00 1.00 1.30 0.0 2S 1 0 0.00 0.05 1.00 1.30 0.0 2P 2 1 2.00 0.00 1.00 1.45 0.0 2P 2 1 0.00 0.05 1.00 1.45 0.0 3D 3 2 -2.00 0.10 1.10 1.10 0.0 1.519803275924194E-004 1.538920047781704E-004 1.558277279027637E-004 1.577877994268756E-004 1.597725256156700E-004 1.617822165866515E-004 1.638171863581231E-004 1.658777528982519E-004
[Pw_forum] comparison of ph.x and dynmat.x results
Yes, I thought that the non zero negative frequencies that remained still signal instability. Will do what you suggested. Thanks Elie > Date: Sat, 8 Sep 2012 09:17:05 +0200 > From: degironc at sissa.it > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] comparison of ph.x and dynmat.x results > > negative (imaginary) frequencies signal instabilities. > acoustic modes (i.e. rigid global translations on the crystal) at > gamma should always have zero frequencies but for numerical reasons > they can result in small positive or negative values that can be fixed > by the acoustic sum rule. > > in your case the modee at -49, 50 and 73 are the acoustic modes that > vanish after ASR inclusion. > the modes around -370 are other modes and they are unstable.. > > move the atoms of your structure along one of this modes and relax it again. > this will probably break a symmetry that prevented your system to > reach complete relaxation > > stefano > > > Quoting Elie M : > > > Dear all, I have done phonon calculations at the Gamma point to find > > the vibrational frequencies of a system I am working on and I got > > three negative frequencies; the results are: > > q = (0.0 0.0 0.0 ) > > > > ** > > > > omega( 1) = -11.303890 [THz] =-377.057178 [cm-1] > > omega( 2) = -11.228798 [THz] =-374.552397 [cm-1] omega( > > 3) = -1.493780 [THz] = -49.827127 [cm-1] omega( 4) = > >1.499866 [THz] = 50.030148 [cm-1] omega( 5) = > > 2.192955 [THz] = 73.149113 [cm-1] omega( 6) = > > 11.690342 [THz] = 389.947822 [cm-1] omega( 7) = > > 15.929343 [THz] = 531.345701 [cm-1] omega( 8) = > > 17.762801 [THz] = 592.503255 [cm-1] omega( 9) = > > 17.814756 [THz] = 594.236307 [cm-1] omega(10) = > > 22.128875 [THz] = 738.139807 [cm-1] omega(11) = > > 24.754227 [THz] = 825.712121 [cm-1] omega(12) = > > 25.174421 [THz] = 839.728307 [cm-1] omega(13) = > > 25.229402 [THz] = 841.562251 [cm-1] omega(14) = > > 31.677488 [THz] =1056.647257 [cm-1] omega(15) = > > 32.931458 [THz] =1098.475192 [cm-1] omega(16) = > > 32.974208 [THz] =1099.901170 [cm-1] omega(17) = > > 37.529033 [THz] =1251.833794 [cm-1] omega(18) = > > 37.585396 [THz] =1253.713860 [cm-1] omega(19) = > > 38.689108 [THz] =1290.529726 [cm-1] omega(20) = > > 44.468725 [THz] =1483.317012 [cm-1] omega(21) = > > 44.490793 [THz] =1484.053106 [cm-1] omega(22) = > > 100.618488 [THz] =3356.271501 [cm-1] omega(23) = > > 100.705119 [THz] =3359.161186 [cm-1] omega(24) = > > 103.337467 [THz] =3446.966862 [cm-1] > > To check whether the first three freqnecies are the accoustic ones > > and not instabilities i applied dynmat.x with asr='crystal' and got: > > mode [cm-1] [THz] IR1 -377.06 -11.3039 > > 0.2 -374.55 -11.22870.3 0.000. > > 0.4 0.000.0.5 0.000. > > 0.6406.11 12.17490.7531.35 15.9293 > >0.8592.50 17.76280.9594.24 > > 17.81480. 10738.13 22.12860. 11828.85 > > 24.84820. 12839.68 25.17300. 13841.62 > > 25.23110. 14 1056.65 31.67750. 15 > > 1099.09 32.94980. 16 1099.25 32.95470. 17 > > 1251.32 37.51350. 18 1253.47 37.57810. 19 > > 1290.53 38.68910. 20 1483.05 44.46080. > > 21 1485.30 44.52830. 22 3356.09 100.61310. > > 23 3359.58 100.71780. 24 3446.96 103.33730. > > As it is seen, the freqencies are very close but the thing and the > > system is stable! Howevere,I could not understand is about the first > > 5 frequencies: i still got the first two negative but in addition i > > have 3 more zero frequencies; does it mean we have five accoustic > > modes due to the symmetry of this particular system? > > > > Thanks in advance > > Elie KoujaesUniversity of NottsNG7 2RDUK > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/5bb024a5/attachment.htm
[Pw_forum] Problem with Pseudopotentials and Input Information
On 8 September 2012 09:43, Paolo Giannozzi wrote: > > > I just wanted to make the community aware of this issue and help out > > anyone having similar problems. > > Some time ago i noticed that if the "author" or "comment" field includes the character "<" that the xml parser cannot read the pseudopotential file. Can you check if your input falls in the same case? bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/5509af06/attachment.htm
[Pw_forum] Problem with Pseudopotentials and Input Information
On Aug 31, 2012, at 22:55 , Matthew M Montemore wrote: > I just wanted to make the community aware of this issue and help out > anyone having similar problems. your help is very much appreciated. It will be even more appreciated if you provide an example of a pseudopotential that works if you remove the input data section ( ... I guess), doesn't work as is (please also provide you definition of "doesn't work": yields an error while reading the pseudopotential file?). I hadn't checked if the pseudopotentials with the new input information actually work, but I don't see any reason why they shouldn't (and the only one I just tried seems to have no problem) Paolo --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] comparison of ph.x and dynmat.x results
negative (imaginary) frequencies signal instabilities. acoustic modes (i.e. rigid global translations on the crystal) at gamma should always have zero frequencies but for numerical reasons they can result in small positive or negative values that can be fixed by the acoustic sum rule. in your case the modee at -49, 50 and 73 are the acoustic modes that vanish after ASR inclusion. the modes around -370 are other modes and they are unstable.. move the atoms of your structure along one of this modes and relax it again. this will probably break a symmetry that prevented your system to reach complete relaxation stefano Quoting Elie M : > Dear all, I have done phonon calculations at the Gamma point to find > the vibrational frequencies of a system I am working on and I got > three negative frequencies; the results are: > q = (0.0 0.0 0.0 ) > > ** > omega( 1) = -11.303890 [THz] =-377.057178 [cm-1] > omega( 2) = -11.228798 [THz] =-374.552397 [cm-1] omega( > 3) = -1.493780 [THz] = -49.827127 [cm-1] omega( 4) = >1.499866 [THz] = 50.030148 [cm-1] omega( 5) = > 2.192955 [THz] = 73.149113 [cm-1] omega( 6) = > 11.690342 [THz] = 389.947822 [cm-1] omega( 7) = > 15.929343 [THz] = 531.345701 [cm-1] omega( 8) = > 17.762801 [THz] = 592.503255 [cm-1] omega( 9) = > 17.814756 [THz] = 594.236307 [cm-1] omega(10) = > 22.128875 [THz] = 738.139807 [cm-1] omega(11) = > 24.754227 [THz] = 825.712121 [cm-1] omega(12) = > 25.174421 [THz] = 839.728307 [cm-1] omega(13) = > 25.229402 [THz] = 841.562251 [cm-1] omega(14) = > 31.677488 [THz] =1056.647257 [cm-1] omega(15) = > 32.931458 [THz] =1098.475192 [cm-1] omega(16) = > 32.974208 [THz] =1099.901170 [cm-1] omega(17) = > 37.529033 [THz] =1251.833794 [cm-1] omega(18) = > 37.585396 [THz] =1253.713860 [cm-1] omega(19) = > 38.689108 [THz] =1290.529726 [cm-1] omega(20) = > 44.468725 [THz] =1483.317012 [cm-1] omega(21) = > 44.490793 [THz] =1484.053106 [cm-1] omega(22) = > 100.618488 [THz] =3356.271501 [cm-1] omega(23) = > 100.705119 [THz] =3359.161186 [cm-1] omega(24) = > 103.337467 [THz] =3446.966862 [cm-1] > To check whether the first three freqnecies are the accoustic ones > and not instabilities i applied dynmat.x with asr='crystal' and got: > mode [cm-1] [THz] IR1 -377.06 -11.3039 > 0.2 -374.55 -11.22870.3 0.000. > 0.4 0.000.0.5 0.000. > 0.6406.11 12.17490.7531.35 15.9293 >0.8592.50 17.76280.9594.24 > 17.81480. 10738.13 22.12860. 11828.85 > 24.84820. 12839.68 25.17300. 13841.62 > 25.23110. 14 1056.65 31.67750. 15 > 1099.09 32.94980. 16 1099.25 32.95470. 17 > 1251.32 37.51350. 18 1253.47 37.57810. 19 > 1290.53 38.68910. 20 1483.05 44.46080. > 21 1485.30 44.52830. 22 3356.09 100.61310. > 23 3359.58 100.71780. 24 3446.96 103.33730. > As it is seen, the freqencies are very close but the thing and the > system is stable! Howevere,I could not understand is about the first > 5 frequencies: i still got the first two negative but in addition i > have 3 more zero frequencies; does it mean we have five accoustic > modes due to the symmetry of this particular system? > > Thanks in advance > Elie KoujaesUniversity of NottsNG7 2RDUK
[Pw_forum] comparison of ph.x and dynmat.x results
Dear all, I have done phonon calculations at the Gamma point to find the vibrational frequencies of a system I am working on and I got three negative frequencies; the results are: q = (0.0 0.0 0.0 ) ** omega( 1) = -11.303890 [THz] =-377.057178 [cm-1] omega( 2) = -11.228798 [THz] =-374.552397 [cm-1] omega( 3) = -1.493780 [THz] = -49.827127 [cm-1] omega( 4) = 1.499866 [THz] = 50.030148 [cm-1] omega( 5) = 2.192955 [THz] = 73.149113 [cm-1] omega( 6) = 11.690342 [THz] = 389.947822 [cm-1] omega( 7) = 15.929343 [THz] = 531.345701 [cm-1] omega( 8) = 17.762801 [THz] = 592.503255 [cm-1] omega( 9) = 17.814756 [THz] = 594.236307 [cm-1] omega(10) = 22.128875 [THz] = 738.139807 [cm-1] omega(11) = 24.754227 [THz] = 825.712121 [cm-1] omega(12) = 25.174421 [THz] = 839.728307 [cm-1] omega(13) = 25.229402 [THz] = 841.562251 [cm-1] omega(14) = 31.677488 [THz] =1056.647257 [cm-1] omega(15) = 32.931458 [THz] =1098.475192 [cm-1] omega(16) = 32.974208 [THz] =1099.901170 [cm-1] omega(17) = 37.529033 [THz] =1251.833794 [cm-1] omega(18) = 37.585396 [THz] = 1253.713860 [cm-1] omega(19) = 38.689108 [THz] =1290.529726 [cm-1] omega(20) = 44.468725 [THz] =1483.317012 [cm-1] omega(21) = 44.490793 [THz] =1484.053106 [cm-1] omega(22) = 100.618488 [THz] =3356.271501 [cm-1] omega(23) = 100.705119 [THz] = 3359.161186 [cm-1] omega(24) = 103.337467 [THz] =3446.966862 [cm-1] To check whether the first three freqnecies are the accoustic ones and not instabilities i applied dynmat.x with asr='crystal' and got: mode [cm-1] [THz] IR1 -377.06 -11.30390.2 -374.55 -11.22870.3 0.000.0.4 0.00 0.0.5 0.000.0.6406.11 12.1749 0.7531.35 15.92930.8592.50 17.76280. 9594.24 17.81480. 10738.13 22.12860. 11 828.85 24.84820. 12839.68 25.17300. 13841.62 25.23110. 14 1056.65 31.67750. 15 1099.09 32.9498 0. 16 1099.25 32.95470. 17 1251.32 37.51350. 18 1253.47 37.57810. 19 1290.53 38.68910. 20 1483.05 44.46080. 21 1485.30 44.52830. 22 3356.09 100.61310. 23 3359.58 100.71780. 24 3446.96 103.3373 0. As it is seen, the freqencies are very close but the thing and the system is stable! Howevere,I could not understand is about the first 5 frequencies: i still got the first two negative but in addition i have 3 more zero frequencies; does it mean we have five accoustic modes due to the symmetry of this particular system? Thanks in advance Elie KoujaesUniversity of NottsNG7 2RDUK -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/95064031/attachment.htm
[Pw_forum] Density of states
Dear Peng: To show the difference between DOSes, the best way is put the Fermi level at same place. Normally, (E-Ef) is preferred by lots of researches as the variable of x-axes. Manually shifting DOS for matching is not a good idea, since HOMO should be the standard and adjusted to the same position (although Fermi level given by PWscf is LUMO for semiconductor or insulator). BTW, in PWscf, nscf calculation also provides Fermi energy, which usually is slightly different with that from scf calculation and displayed by setting verbosity='high' in namelist. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-09-08 01:16:39,"Peng Chen" wrote: Dear All, I calculated the total density of states (in the attachment) for both afm and fm states of an insulator. I shifted the curves so that the band gap starts at 0 eV. In the top figure, the Fermi energy obtained from the scf calculation falls between the gap. So if I plot Fermi surface, can I get reliable result? In the bottom figure, I shifted the spin down DOS of fm state so that it can match with the spin down DOS of afm state. I am not sure if that is the right way to show the DOS difference of these two states. Another question is about the accuracy of calculation. In the scf calculation, I made the total energy converged within 0.001 Ry with related to the ecutwfc, degauss, kpoints... Then I did band structure calculation. Can I say the error of calculated band energy is within 0.001 Ry? Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120908/7e79df07/attachment.htm
[Pw_forum] generate pseudopotential
Hi Dear all I want to generate PBE Norm-conserving pseudopotential for Boron and Nitrogen. Can any body give me input file? Thanks a lot Bani Adam Faculty of Science Egypt
