Re: [Wien] Query regarding settings of Rmt*Kmax
Thank you Sir. I got it! I should put 4.98 for LiAB2. On Mon, 11 Mar 2024 at 19:21, Peter Blaha wrote: > Putting RKmax=5 is almost right. Actually you should even put it > accurately to 2 digits after the comma. > > Am 11.03.2024 um 14:15 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I am trying to calculate lithiation voltage > > of AB2 compound. For that I have two optimized structures of AB2 & > > LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, > > it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. > > Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with > > AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. > > > > Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use > > Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? > > > > Eagerly waiting for a response, > > > > with regards, > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Query regarding settings of Rmt*Kmax
Putting RKmax=5 is almost right. Actually you should even put it accurately to 2 digits after the comma. Am 11.03.2024 um 14:15 schrieb shamik chakrabarti: Dear Wien2k users, I am trying to calculate lithiation voltage of AB2 compound. For that I have two optimized structures of AB2 & LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? Eagerly waiting for a response, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Query regarding settings of Rmt*Kmax
Dear Wien2k users, I am trying to calculate lithiation voltage of AB2 compound. For that I have two optimized structures of AB2 & LiAB2. Now, the minimum Rmt at AB2 is 1.8 & hence if I put Rmt*Kmax=7, it would give Kmax 3.89. Again, the minimum Rmt of Li in LiAB2 is 1.28. Hence, with Rmt*Kmax=7 this would give Kmax 5.46, a huge mismatch with AB2. However, if I put Rmt*Kmax=5 I will get comparative Kmax 3.91. Hence, my query, is it proper that I use Rmt*Kmax 7 for AB2 while use Rmt*Kmax 5 or LiAB2 for simulating lithiation voltage? Eagerly waiting for a response, with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Inconsistency in kgen
Ups. Here it comes. Am 11.03.2024 um 13:26 schrieb balabi via Wien: Dear Prof. Peter Blaha Thank you so much for your reply! But I can not find your attachment of bravai.f.gz best regards -- Original -- *From:* "A Mailing list for WIEN2k users" ; *Date:* Mon, Mar 11, 2024 04:03 PM *To:* "wien"; *Subject:* Re: [Wien] Inconsistency in kgen Hi, Thank you very much for your report. I can confirm the problem. Both, for bct and bco lattices (body-centered tetragonal or orthorhombic) kgen enforced in default modes equal divisions of the reciprocal lattice vectors (as it should be for bcc). This was not a good choice and the selection made by option "-1" (mesh density in bohr^-1) is correct. I attach a modified bravai.f.gz file, which should be copied and unziped in SRC_kgen, then recompiled (make; cp kgen ..). PS: The prevous setting was not a problem if your k-mesh is converged (besides the larger computational effort), but may lead to extra inaccuracy for non-converged meshes. Peter Blaha Am 10.03.2024 um 14:48 schrieb 巴拉比 via Wien: Dear wien2k developers and users, I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm symmetry. I am trying to generate klist using kgen. The kgen has several mode: the 1st mode is to specify k-mesh density /NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)/ /-1/ / length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203/ / Specify density of k-mesh in bohr^-1:/ /0.2/ / Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)/ /0/ / 17 k-points generated, ndiv= 5 5 7/ / delta-K (bohr^-1): 0.1796 0.1796 0.1719/ /KGEN ENDS/ /0.004u 0.016s 1:03.31 0.0% 0+0k 0+88io 0pf+0w/ As you can see, the ndiv=5 5 7 The 2nd mode is to specify number of k points /NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)/ /1000/ / length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203/ / Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)/ /0/ / 102 k-points generated, ndiv= 10 10 10/ / delta-K (bohr^-1): 0.0898 0.0898 0.1203/ /KGEN ENDS/ /0.026u 0.003s 0:09.41 0.2% 0+0k 0+344io 0pf+0w/ as you can see unlike -1 mode, the ndiv=10 10 10 which is even. The 3rd mode is to specify ndiv explicitly, and here comes the problem /NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)/ /0/ / length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203/ / Specify 3 mesh-divisions (n1,n2,n3):/ /5,5,7/ / Lattice symmetry requires equal mesh in x and z direction/ / Specify 3 mesh-divisions (n1,n2,n3):/ If I set ndiv as 5 5 7 as -1 mode. It just does not work. kgen insists equal mesh on x and z. So I must input even ndiv like 5 5 5. So the current issue is why the ndiv obtained with the -1 mode in kgen is not uniform for the CaFe2As2 system, whereas ndiv obtained with the k-point mode is uniform, and using the 0 mode, it's impossible to set non-uniform ndiv at all？ finally, I am attaching the struct file of CaFe2As2 as below /blebleble / /B LATTICE,NONEQUIV.ATOMS: 3 139 I4/mmm / / RELA / / 7.383336 7.383336 21.922849 90.00 90.00 90.00/ /ATOM -1: X=0. Y=0. Z=0./ / MULT= 1 ISPLIT=-2/ /Ca1 NPT= 781 R0=0.5000 RMT= 2.5 Z: 20.0 / /LOCAL ROT MATRIX: 1.000 0.000 0.000/ / 0.000 1.000 0.000/ / 0.000 0.000 1.000/ /ATOM -2: X=0.5000 Y=0. Z=0.2500/ / MULT= 2 ISPLIT=-2/ / -2: X=0. Y=0.5000 Z=0.2500/ /Fe1 NPT= 781 R0=0.5000 RMT= 2.28 Z: 26.0 / /LOCAL ROT MATRIX: 0.7071068-0.7071068 0.000/ / 0.7071068 0.7071068 0.000/ / 0.000 0.000 1.000/ /ATOM -3: X=0. Y=0. Z=0.63490625/ / MULT= 2 ISPLIT=-2/ / -3: X=0. Y=0. Z=0.36509375/ /As1 NPT= 781 R0=0.5000 RMT= 2.17 Z: 33.0 / /LOCAL ROT MATRIX: 1.000 0.000 0.000/ / 0.000 1.000 0.000/ / 0.000 0.000 1.000/ / 16 NUMBER OF SYMMETRY OPERATIONS/ / 1 0 0 0./ / 0 1 0 0./ / 0 0 1 0./ / 1/ /-1 0 0 0./ / 0-1 0 0./ / 0 0 1 0./ / 2/ / 0-1 0 0./ / 1 0 0 0./ / 0 0 1 0./ / 3/ / 0 1 0 0./ /-1 0 0 0./ / 0 0 1 0./ / 4/ /-1 0 0 0./ / 0 1 0 0./ / 0 0-1 0./ / 5/ / 1 0 0 0./ / 0-1 0 0./ / 0 0-1 0./ / 6/ / 0 1 0 0./ / 1 0 0 0./ / 0 0-1 0./ / 7/ /
Re: [Wien] Inconsistency in kgen
Dear Prof. Peter Blaha Thank you so much for your reply! But I can not find your attachment of bravai.f.gz best regards -- Original -- From: "A Mailing list for WIEN2k users" http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at -___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Inconsistency in kgen
Hi, Thank you very much for your report. I can confirm the problem. Both, for bct and bco lattices (body-centered tetragonal or orthorhombic) kgen enforced in default modes equal divisions of the reciprocal lattice vectors (as it should be for bcc). This was not a good choice and the selection made by option "-1" (mesh density in bohr^-1) is correct. I attach a modified bravai.f.gz file, which should be copied and unziped in SRC_kgen, then recompiled (make; cp kgen ..). PS: The prevous setting was not a problem if your k-mesh is converged (besides the larger computational effort), but may lead to extra inaccuracy for non-converged meshes. Peter Blaha Am 10.03.2024 um 14:48 schrieb 巴拉比 via Wien: Dear wien2k developers and users, I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm symmetry. I am trying to generate klist using kgen. The kgen has several mode: the 1st mode is to specify k-mesh density /NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)/ /-1/ / length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203/ / Specify density of k-mesh in bohr^-1:/ /0.2/ / Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)/ /0/ / 17 k-points generated, ndiv= 5 5 7/ / delta-K (bohr^-1): 0.1796 0.1796 0.1719/ /KGEN ENDS/ /0.004u 0.016s 1:03.31 0.0% 0+0k 0+88io 0pf+0w/ As you can see, the ndiv=5 5 7 The 2nd mode is to specify number of k points /NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)/ /1000/ / length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203/ / Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)/ /0/ / 102 k-points generated, ndiv= 10 10 10/ / delta-K (bohr^-1): 0.0898 0.0898 0.1203/ /KGEN ENDS/ /0.026u 0.003s 0:09.41 0.2% 0+0k 0+344io 0pf+0w/ as you can see unlike -1 mode, the ndiv=10 10 10 which is even. The 3rd mode is to specify ndiv explicitly, and here comes the problem /NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)/ /0/ / length of reciprocal lattice vectors (bohr^-1): 0.898 0.898 1.203/ / Specify 3 mesh-divisions (n1,n2,n3):/ /5,5,7/ / Lattice symmetry requires equal mesh in x and z direction/ / Specify 3 mesh-divisions (n1,n2,n3):/ If I set ndiv as 5 5 7 as -1 mode. It just does not work. kgen insists equal mesh on x and z. So I must input even ndiv like 5 5 5. So the current issue is why the ndiv obtained with the -1 mode in kgen is not uniform for the CaFe2As2 system, whereas ndiv obtained with the k-point mode is uniform, and using the 0 mode, it's impossible to set non-uniform ndiv at all？ finally, I am attaching the struct file of CaFe2As2 as below /blebleble / /B LATTICE,NONEQUIV.ATOMS: 3 139 I4/mmm / / RELA / / 7.383336 7.383336 21.922849 90.00 90.00 90.00/ /ATOM -1: X=0. Y=0. Z=0./ / MULT= 1 ISPLIT=-2/ /Ca1 NPT= 781 R0=0.5000 RMT= 2.5 Z: 20.0 / /LOCAL ROT MATRIX: 1.000 0.000 0.000/ / 0.000 1.000 0.000/ / 0.000 0.000 1.000/ /ATOM -2: X=0.5000 Y=0. Z=0.2500/ / MULT= 2 ISPLIT=-2/ / -2: X=0. Y=0.5000 Z=0.2500/ /Fe1 NPT= 781 R0=0.5000 RMT= 2.28 Z: 26.0 / /LOCAL ROT MATRIX: 0.7071068-0.7071068 0.000/ / 0.7071068 0.7071068 0.000/ / 0.000 0.000 1.000/ /ATOM -3: X=0. Y=0. Z=0.63490625/ / MULT= 2 ISPLIT=-2/ / -3: X=0. Y=0. Z=0.36509375/ /As1 NPT= 781 R0=0.5000 RMT= 2.17 Z: 33.0 / /LOCAL ROT MATRIX: 1.000 0.000 0.000/ / 0.000 1.000 0.000/ / 0.000 0.000 1.000/ / 16 NUMBER OF SYMMETRY OPERATIONS/ / 1 0 0 0./ / 0 1 0 0./ / 0 0 1 0./ / 1/ /-1 0 0 0./ / 0-1 0 0./ / 0 0 1 0./ / 2/ / 0-1 0 0./ / 1 0 0 0./ / 0 0 1 0./ / 3/ / 0 1 0 0./ /-1 0 0 0./ / 0 0 1 0./ / 4/ /-1 0 0 0./ / 0 1 0 0./ / 0 0-1 0./ / 5/ / 1 0 0 0./ / 0-1 0 0./ / 0 0-1 0./ / 6/ / 0 1 0 0./ / 1 0 0 0./ / 0 0-1 0./ / 7/ / 0-1 0 0./ /-1 0 0 0./ / 0 0-1 0./ / 8/ /-1 0 0 0./ / 0-1 0 0./ / 0 0-1 0./ / 9/ / 1 0 0 0./ / 0 1 0 0./ / 0 0-1 0./ / 10/ / 0 1 0 0./ /-1 0 0 0./ / 0 0-1 0./ / 11/ / 0-1 0 0./ / 1 0 0 0./ / 0 0-1 0./ / 12/ / 1 0 0 0./ / 0-1 0 0./ / 0 0 1 0./ / 13/ /-1 0 0 0./ / 0 1 0 0.00
Re: [Wien] ABNiO_4
A structure optimization of a magnetic structure with several TM atoms may take many iterations. You should probably start out with a normal runsp -fc 2 -orb -p -i 80 (it may not converge in 40 cycles ?). Then inspect the forces. How large are they ? If they are larger than 5 mRy/bohr, it is probably worth to optimize the structure and you restart the runsp command using -min After a couple of cycles investigate :ENE and :FR both quantities should go down slowly, but expect jumps, etc. As I said before, it may take even a couple of 100 cycles in a bad case. Am 11.03.2024 um 04:51 schrieb delamora: Dear WIEN2k community, I am working a ABNiO_4 where A and B share the same site, so I put A in two sites and B in the other two sites. Since A and B have different sizes I have to minimize the structure. ***nohup runsp -orb -min -fc 1 -p -NI & In this case I also see oscillations of the forces. Here are the forces of the last iteration; ABNiO4.scf::FGL001: 1.ATOM 0.0 0.0 89.369305586 total forces ABNiO4.scf::FGL002: 2.ATOM 0.0 0.0 -253.427240886 total forces ABNiO4.scf::FGL003: 3.ATOM 0.0 0.0 32.087849035 total forces ABNiO4.scf::FGL004: 4.ATOM 0.0 0.0 99.761608403 total forces ABNiO4.scf::FGL005: 5.ATOM 0.0 0.0 -120.437642031 total forces ABNiO4.scf::FGL006: 6.ATOM 0.0 0.0 23.840739934 total forces ABNiO4.scf::FGL007: 7.ATOM 0.0 0.0 -60.926691968 total forces ABNiO4.scf::FGL008: 8.ATOM 0.0 0.0 22.195104724 total forces ABNiO4.scf::FGL009: 9.ATOM 0.0 0.0 20.766471668 total forces ABNiO4.scf::FGL010: 10.ATOM 0.0 0.0 -5.722578633 total forces ABNiO4.scf::FGL011: 11.ATOM 0.0 0.0 14.621551816 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 153.431946551 total forces - Here are the force of the atom 12 in iterations; ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -64.465764131 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -41.781609892 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -27.247532095 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 31.011050339 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 24.821461776 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -7.745121027 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -12.782219090 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 24.338729371 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -3.622094674 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -13.464840283 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -44.338512354 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -43.360101483 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -42.603280808 total forces ABNiO4.scf::FGL012: 12.ATOM 0.0 0.0 -78.672058990 total forces -- As it can be seen the system the ninimization does not seems to work, the forces oscilate. In this case, compared with the "Graphene + M" case, there are no Van der Waals forces. Saludos Pablo *De:* Wien en nombre de Lyudmila Dobysheva via Wien *Enviado:* sábado, 9 de marzo de 2024 08:30 a. m. *Para:* wien@zeus.theochem.tuwien.ac.at *Cc:* Lyudmila Dobysheva *Asunto:* Re: [Wien] Graphene + M 08.03.2024 21:26, delamora wrote: I am trying to add atoms on top of graphene. Since it is a weak bond I need to use Non Local Van der Waals functional so I add Grafeno-M.innlvdw and run nohup run -p -nlvdw -NI & and then nohup run -p -nlvdw -NI -min -fc 1 & What happens is that the forces start to increase, so I run nohup run -p -nlvdw -NI & and when I run nohup run -p -nlvdw -NI -min -fc 1 & the forces are small again, but they increase again, and so on. It's not quite clear: forces start to increase and move the atom further from the atomic plain of carbon? What happens next? There should be a minimum force in the center between the planes and the second=third place close to the plane. Or the at
