Re: [Wien] Question of bad E(TOP) with no error
Hi, The "crazy" E-top is NOT a problem. While for very low lying semicore states we expect to find E-top AND E-bottom (STOP in the corresponding line of case.in1), this is not necessary for higher states. (CONT in in1). We simply do not search for E-top much above EF, since this could lead to an E-parameter (expansion energy of the radial wavefunction) which is higher than EF and thus in the unoccupied region. Obviously, during scf we are interested on an accurate description of the OCCUPIED states below EF. Just one further remark (provided you did not have RMTs above 2.3 in the original setup with -prec 1): init_lapw -perc 1 -ecut -7.0 -sp runsp_lapw -i 1000 -fc 3 -p save_lapw unrelaxed runsp_lapw -i 1000 -min -fc 1 -p save_lapw relaxed init_lapw -prec 2 -ecut -7.0 -sp-nodstart<- this would save a lot of cpu time runsp_lapw -i 1000 -cc 0.0001 -p -nodstart will not produce a new density, but you would continue with the already converged one (from the previous runsp_lapw). Only if you had large spheres (above 2.3), prec 2 will reduce these spheres automatically and you must start over with dstart since the radial mesh has been changed. I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good. ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0004: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)=0.0158 APW+lo :E2_0004: E( 2)= -2.3962 E(BOTTOM)= -2.455 E(TOP)= -2.337 0 1 120 LOCAL ORBITAL :E0_0004: E( 0)=0.4158 APW+lo :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.495 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0004: E( 1)=0.0158 APW+lo :E1_0004: E( 1)=0.0158 LOCAL ORBITAL(SECDER) ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As2 :e__0005: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0005: E( 2)=0.0158 APW+lo :E2_0005: E( 2)= -2.4026 E(BOTTOM)= -2.462 E(TOP)= -2.344 0 1 124 LOCAL ORBITAL :E0_0005: E( 0)=0.4158 APW+lo :E0_0005: E( 0)= -0.8200 E(BOTTOM)= -1.506 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0005: E( 1)=0.0158 APW+lo :E1_0005: E( 1)=0.0158 LOCAL ORBITAL(SECDER) Is there any influence to the results? if is,what should i do? The structure is 1X1X1 supercell with 25 vacuum in z(for less time),rmt reduced 3%. init_lapw -perc 1 -ecut -7.0 -sp runsp_lapw -i 1000 -fc 3 -p save_lapw unrelaxed runsp_lapw -i 1000 -min -fc 1 -p save_lapw relaxed init_lapw -prec 2 -ecut -7.0 -sp runsp_lapw -i 1000 -cc 0.0001 -p in outputst,the As is As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.20524 V= -1.51191 FOR SPIN 2 R-MT= 2.12000 R*V= -2.68025 V= -1.26427 TOTAL CHARGE FOR SPIN1 : 18.0108162 TOTAL CHARGE FOR SPIN1 INSIDE SPHERE:15.842689296044156 TOTAL CHARGE FOR SPIN2 : 15.0108740 TOTAL CHARGE FOR SPIN2 INSIDE SPHERE:14.639384914097263 TOTAL CHARGE in sigma FOR SPIN1 : 0. TOTAL CHARGE in sigma FOR SPIN1 INSIDE SPHERE: 0. TOTAL CHARGE in sigma FOR SPIN2 : 0. TOTAL CHARGE in sigma FOR SPIN2 INSIDE SPHERE: 0. E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-861.070611 -861.062271 1.00 1.001. T 2S-109.198830 -109.195361 1.00 1.001. T 2P*-97.557529-97.550205 1.00 1.001. T 2P -94.870103-94.863015 2.00 2.001. T 3S -13.958022-13.947526 1.00 1.001. T 3P*-10.047612-10.035593 1.00 1.000. T 3P -9.678540 -9.666373 2.00 2.000. T 3D* -2.998617 -2.979436 2.00 2.000.9965 F 3D -2.945248 -2.925727 3.00 3.000.9963 F 4S -1.117588 -0.948715 1.00 1.000.6527 F 4P* -0.448722 -0.278655 1.00 0.000.4165 F 4P -0.428475 -0.258969 2.00 0.000.3984 F TOTAL CORE-CHARGE: 18.00 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999236 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764 TOTAL ENERGY (RYD):-4521.980893 SUM OF EI:-2.6347206E+03 NUC:-1.0916132E+04 COUL:-7.0407530E+03 V-XC SPIN 1:-1.1047898E+02 E-XC SPIN 1:-8.4909182E+01 V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+01 In addition, in the bulk
[Wien] Question of bad E(TOP) with no error
Dear all, I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good. ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0004: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)=0.0158 APW+lo :E2_0004: E( 2)= -2.3962 E(BOTTOM)= -2.455 E(TOP)= -2.337 0 1 120 LOCAL ORBITAL :E0_0004: E( 0)=0.4158 APW+lo :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.495 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0004: E( 1)=0.0158 APW+lo :E1_0004: E( 1)=0.0158 LOCAL ORBITAL(SECDER) ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As2 :e__0005: OVERALL ENERGY PARAMETER IS0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0005: E( 2)=0.0158 APW+lo :E2_0005: E( 2)= -2.4026 E(BOTTOM)= -2.462 E(TOP)= -2.344 0 1 124 LOCAL ORBITAL :E0_0005: E( 0)=0.4158 APW+lo :E0_0005: E( 0)= -0.8200 E(BOTTOM)= -1.506 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0005: E( 1)=0.0158 APW+lo :E1_0005: E( 1)=0.0158 LOCAL ORBITAL(SECDER) Is there any influence to the results? if is,what should i do? The structure is 1X1X1 supercell with 25 vacuum in z(for less time),rmt reduced 3%. init_lapw -perc 1 -ecut -7.0 -sp runsp_lapw -i 1000 -fc 3 -p save_lapw unrelaxed runsp_lapw -i 1000 -min -fc 1 -p save_lapw relaxed init_lapw -prec 2 -ecut -7.0 -sp runsp_lapw -i 1000 -cc 0.0001 -p in outputst,the As is As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.20524 V= -1.51191 FOR SPIN 2 R-MT= 2.12000 R*V= -2.68025 V= -1.26427 TOTAL CHARGE FOR SPIN1 : 18.0108162 TOTAL CHARGE FOR SPIN1 INSIDE SPHERE:15.842689296044156 TOTAL CHARGE FOR SPIN2 : 15.0108740 TOTAL CHARGE FOR SPIN2 INSIDE SPHERE:14.639384914097263 TOTAL CHARGE in sigma FOR SPIN1 : 0. TOTAL CHARGE in sigma FOR SPIN1 INSIDE SPHERE: 0. TOTAL CHARGE in sigma FOR SPIN2 : 0. TOTAL CHARGE in sigma FOR SPIN2 INSIDE SPHERE: 0. E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-861.070611 -861.062271 1.00 1.001. T 2S-109.198830 -109.195361 1.00 1.001. T 2P*-97.557529-97.550205 1.00 1.001. T 2P -94.870103-94.863015 2.00 2.001. T 3S -13.958022-13.947526 1.00 1.001. T 3P*-10.047612-10.035593 1.00 1.000. T 3P -9.678540 -9.666373 2.00 2.000. T 3D* -2.998617 -2.979436 2.00 2.000.9965 F 3D -2.945248 -2.925727 3.00 3.000.9963 F 4S -1.117588 -0.948715 1.00 1.000.6527 F 4P* -0.448722 -0.278655 1.00 0.000.4165 F 4P -0.428475 -0.258969 2.00 0.000.3984 F TOTAL CORE-CHARGE: 18.00 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999236 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764 TOTAL ENERGY (RYD):-4521.980893 SUM OF EI:-2.6347206E+03 NUC:-1.0916132E+04 COUL:-7.0407530E+03 V-XC SPIN 1:-1.1047898E+02 E-XC SPIN 1:-8.4909182E+01 V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+01 In addition, in the bulk calulation, the As still has a bad E(TOP). Looking forward to your reply. With regards! Yuyang Xia ___ 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] Wannier
did you see the occupancies, then you should know whether the orbital with or without star (*) belongs to the spin-orbit split j=l+1/2 and j=l-1/2 orbitals p_1/2 p_3/2 d_3/2 d_5/2 f but it is also clear from the energies, isn't it. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pluto via Wien [wien@zeus.theochem.tuwien.ac.at] Gesendet: Dienstag, 9. April 2024 16:41 An: A Mailing list for WIEN2k users Cc: pluto Betreff: Re: [Wien] Wannier Dear Prof. Blaha, dear All, I would like to come back to the issue of the charge inside the sphere. Our particular case is PtTe2, but it is general. Calculation are spin-polarized with SOC, all atoms were disconnected/split (so I have Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on different atoms etc). RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the case.outputst are below. Obviously, Pt 5d and Te 5p are the most relevant, their charges inside the sphere are approx. 0.85 and 0.5. To avoid guessing, I would appreciate an explanation of the different columns in case.outputst. What are the orbitals with the stars? I am getting partial densities by using the qtl program, typically with real-orbitals or Ylm basis. For plotting fat bands, should I divide the numbers from case.qtlup/dn by the charge inside the sphere? Best, Lukasz Pt E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -5756.006478 -5756.005274 1.00 1.001. T 2S -1010.356841 -1010.352378 1.00 1.001. T 2P* -968.214397 -968.211103 1.00 1.001. T 2P-841.118352 -841.114494 2.00 2.001. T 3S-237.291552 -237.289470 1.00 1.001. T 3P* -218.410048 -218.407658 1.00 1.001. T 3P-190.470613 -190.468370 2.00 2.001. T 3D* -159.097230 -159.093734 2.00 2.001. T 3D-153.076620 -153.073194 3.00 3.001. T 4S -50.981008-50.976044 1.00 1.001. T 4P*-42.975137-42.970052 1.00 1.001. T 4P -36.321439-36.316745 2.00 2.001. T 4D*-23.227719-23.30 2.00 2.001. T 4D -21.990710-21.985156 3.00 3.001. T 5S -7.469817 -7.438889 1.00 1.000.9996 T 5P* -4.923501 -4.887281 1.00 1.000.9982 F 5P -3.830395 -3.787722 2.00 2.000.9950 F 4F* -5.269117 -5.261410 3.00 3.001. F 4F -5.015410 -5.007479 4.00 4.001. F 5D* -0.535208 -0.471416 2.00 2.000.8798 F 5D -0.438844 -0.372982 3.00 2.000.8505 F 6S -0.447897 -0.372441 1.00 0.000.4004 F Te E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -2323.039164 -2323.035820 1.00 1.001. T 2S-356.100549 -356.099048 1.00 1.001. T 2P* -333.625439 -333.622392 1.00 1.001. T 2P-313.450684 -313.447864 2.00 2.001. T 3S -70.851197-70.848181 1.00 1.001. T 3P*-61.613361-61.609911 1.00 1.001. T 3P -57.853192-57.849769 2.00 2.001. T 3D*-41.564608-41.561402 2.00 2.001. T 3D -40.778403-40.775171 3.00 3.001. T 4S -12.052589-12.045197 1.00 1.001. T 4P* -8.878596 -8.871057 1.00 1.000. T 4P -8.164923 -8.157381 2.00 2.000. T 4D* -3.107354 -3.094692 2.00 2.000.9965 F 4D -2.999823 -2.986687 3.00 3.000.9961 F 5S -1.135690 -1.047498 1.00 1.000.7392 F 5P* -0.508181 -0.415232 1.00 1.000.5192 F 5P -0.450261 -0.357641 2.00 0.000.4739 F On 2024-02-17 10:43, Peter Blaha wrote: > Hi, > > Yes, for sure you can forget the "Blm" and most important are the > "Alm". > > There are 2 problems: > > You may have some "Clm" (local orbitals), which could be dominating ! > While this is probably less important for real "semicore states" as > you may not use them for PES, it might be important for something like > C or O s states or Ti-4s,4p valence states. The problems can be > avoided when modifying case.in1 and removing the local orbitals for > the atoms with low valence states like O-2s, ; and for the atoms > with semicore states, put the 4s as APW and the 3s as LO (2nd line in > case.in1). > > > The more critical problem is that the ALMs give you only the amplitude > and phase INSIDE the atomic sphere. > > Checkout
Re: [Wien] Wannier
Dear Prof. Blaha, dear All, I would like to come back to the issue of the charge inside the sphere. Our particular case is PtTe2, but it is general. Calculation are spin-polarized with SOC, all atoms were disconnected/split (so I have Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on different atoms etc). RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the case.outputst are below. Obviously, Pt 5d and Te 5p are the most relevant, their charges inside the sphere are approx. 0.85 and 0.5. To avoid guessing, I would appreciate an explanation of the different columns in case.outputst. What are the orbitals with the stars? I am getting partial densities by using the qtl program, typically with real-orbitals or Ylm basis. For plotting fat bands, should I divide the numbers from case.qtlup/dn by the charge inside the sphere? Best, Lukasz Pt E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -5756.006478 -5756.005274 1.00 1.001. T 2S -1010.356841 -1010.352378 1.00 1.001. T 2P* -968.214397 -968.211103 1.00 1.001. T 2P-841.118352 -841.114494 2.00 2.001. T 3S-237.291552 -237.289470 1.00 1.001. T 3P* -218.410048 -218.407658 1.00 1.001. T 3P-190.470613 -190.468370 2.00 2.001. T 3D* -159.097230 -159.093734 2.00 2.001. T 3D-153.076620 -153.073194 3.00 3.001. T 4S -50.981008-50.976044 1.00 1.001. T 4P*-42.975137-42.970052 1.00 1.001. T 4P -36.321439-36.316745 2.00 2.001. T 4D*-23.227719-23.30 2.00 2.001. T 4D -21.990710-21.985156 3.00 3.001. T 5S -7.469817 -7.438889 1.00 1.000.9996 T 5P* -4.923501 -4.887281 1.00 1.000.9982 F 5P -3.830395 -3.787722 2.00 2.000.9950 F 4F* -5.269117 -5.261410 3.00 3.001. F 4F -5.015410 -5.007479 4.00 4.001. F 5D* -0.535208 -0.471416 2.00 2.000.8798 F 5D -0.438844 -0.372982 3.00 2.000.8505 F 6S -0.447897 -0.372441 1.00 0.000.4004 F Te E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -2323.039164 -2323.035820 1.00 1.001. T 2S-356.100549 -356.099048 1.00 1.001. T 2P* -333.625439 -333.622392 1.00 1.001. T 2P-313.450684 -313.447864 2.00 2.001. T 3S -70.851197-70.848181 1.00 1.001. T 3P*-61.613361-61.609911 1.00 1.001. T 3P -57.853192-57.849769 2.00 2.001. T 3D*-41.564608-41.561402 2.00 2.001. T 3D -40.778403-40.775171 3.00 3.001. T 4S -12.052589-12.045197 1.00 1.001. T 4P* -8.878596 -8.871057 1.00 1.000. T 4P -8.164923 -8.157381 2.00 2.000. T 4D* -3.107354 -3.094692 2.00 2.000.9965 F 4D -2.999823 -2.986687 3.00 3.000.9961 F 5S -1.135690 -1.047498 1.00 1.000.7392 F 5P* -0.508181 -0.415232 1.00 1.000.5192 F 5P -0.450261 -0.357641 2.00 0.000.4739 F On 2024-02-17 10:43, Peter Blaha wrote: Hi, Yes, for sure you can forget the "Blm" and most important are the "Alm". There are 2 problems: You may have some "Clm" (local orbitals), which could be dominating ! While this is probably less important for real "semicore states" as you may not use them for PES, it might be important for something like C or O s states or Ti-4s,4p valence states. The problems can be avoided when modifying case.in1 and removing the local orbitals for the atoms with low valence states like O-2s, ; and for the atoms with semicore states, put the 4s as APW and the 3s as LO (2nd line in case.in1). The more critical problem is that the ALMs give you only the amplitude and phase INSIDE the atomic sphere. Checkout case.outputst, and you will see how much l-like charge of a particular atom is within the atomic sphere. For instance for Ti (RMT=2.25) 3D* -0.355365 -0.246227 2.00 0.00 0.8136 F 4S -0.342909 -0.306636 1.00 1.00 0.1495 F ++ it means that 81 % of the 3d charge is inside the sphere, but only 15% of 4s charge. This has the consequence that a pure 3d state might have a "alm=sqrt(0.8)", but a PURE 4s state has only alm=sqrt(0.15). This is the reason, why we introduced the "renormalized partial DOS", where the interstital DOS is removed and the 3d PDOS will be slightly, the 4s PDOS strongly enhanced. You should probably use a similar concept and use the renormalization factors given in the output of a rendos calculation. Regards Peter Blaha Am 16.02.2024 um 23:28 schrieb pluto: Dear Oleg, Mikhail, dear Prof. Blaha, Thank you for the quick
[Wien] 回复： error in exercise 6(MgO surface slab)
run_lapw发自我的手机 原始邮件 发件人： "Rubel, Oleg" 日期： 2024年4月9日周二 傍晚5:23收件人： A Mailing list for WIEN2k users 主题： Re: [Wien] error in exercise 6(MgO surface slab)At which step (command) does the segmentation fault occur?> On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote:> > Caution: External email.> > > Dear Oleg,> i just follow the guide step by step.> And the error is:> > Program received signal SIGSEGV: Segmentation fault - invalid memory reference.> > Backtrace for this error:> #0 0x817bc823960 in ???> #1 0x817bc822ac5 in ???> #2 0x817bc44251f in ???> at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0> #3 0x817bc5a1082 in ???> at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394> #4 0x57975d1a3c47 in ???> #5 0x57975d13a80e in ???> #6 0x817bc429d8f in __libc_start_call_main> at ../sysdeps/nptl/libc_start_call_main.h:58> #7 0x817bc429e3f in __libc_start_main_impl> at ../csu/libc-start.c:392> #8 0x57975d13a834 in ???> #9 0x in ???> Segmentation fault (core dumped)> >> stop error> > This wont happen when use PBE and WC> > With regards!> > Yuyang Xia___Wien mailing listWien@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ 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] error in exercise 6(MgO surface slab)
At which step (command) does the segmentation fault occur? > On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote: > > Caution: External email. > > > Dear Oleg, > i just follow the guide step by step. > And the error is: > > Program received signal SIGSEGV: Segmentation fault - invalid memory > reference. > > Backtrace for this error: > #0 0x817bc823960 in ??? > #1 0x817bc822ac5 in ??? > #2 0x817bc44251f in ??? >at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 > #3 0x817bc5a1082 in ??? >at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 > #4 0x57975d1a3c47 in ??? > #5 0x57975d13a80e in ??? > #6 0x817bc429d8f in __libc_start_call_main >at ../sysdeps/nptl/libc_start_call_main.h:58 > #7 0x817bc429e3f in __libc_start_main_impl >at ../csu/libc-start.c:392 > #8 0x57975d13a834 in ??? > #9 0x in ??? > Segmentation fault (core dumped) > >> stop error > > This wont happen when use PBE and WC > > With regards! > > Yuyang Xia ___ 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] error in exercise 6(MgO surface slab)
Dear Oleg, i just follow the guide step by step. And the error is: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x817bc823960 in ??? #1 0x817bc822ac5 in ??? #2 0x817bc44251f in ??? at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0 #3 0x817bc5a1082 in ??? at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394 #4 0x57975d1a3c47 in ??? #5 0x57975d13a80e in ??? #6 0x817bc429d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0x817bc429e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x57975d13a834 in ??? #9 0x in ??? Segmentation fault (core dumped) > stop error This wont happen when use PBE and WC With regards! Yuyang Xia - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期二, 2024年 4 月 09日 下午 3:21:30 主题: Re: [Wien] error in exercise 6(MgO surface slab) Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message itself. Thank you Oleg > On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > Dear Prof.Blaha, > It is on my home computer with wien2k_23. > > And there is another error existing when i do the scf of GaAs following the > guide of "wien2k + w2wannier+wannier90". > > I can't use LDA for initialization, and it will lead an error in scf > calculation. But I can use PBE and WC.They perform well. > > Looking forward to your reply. > > With regards! > > Yuyang Xia > > > > > > > > > 发自我的手机 > > > 原始邮件 > 发件人： Peter Blaha > 日期： 2024年4月9日周二 凌晨4:07 > 收件人： wien@zeus.theochem.tuwien.ac.at > 主 题： Re: [Wien] error in exercise 6(MgO surface slab) > Hi, > > Where does this happen and with which version of WIEN2k. > > It is on the workshop nodes or on your home computer with WIEN2k_23. > > I'm aware of this problem and I think I fixed in on the workshop nodes. > Of course it will still happen when using WIEN2k_23 and only the next > release will have fixed it. > > Peter Blaha > > Am 08.04.2024 um 16:43 schrieb 夏宇阳: > > Dear all, > > I am doing the latest exercise 6(MgO surface slab),and there is a error > > when do "init_lapw -prec 1n" > > > > STOP KGEN ENDS > > NUMK: 1000 > > basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 > >NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for > > delta-K) > > At line 243 of file main.f (unit = 5, file = 'stdin') > > Fortran runtime error: Bad integer for item 1 in list input > > > > what should i do? > > Looking forward to your reply. > > > > With regards! > > ___ > > 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: +43-158801165300 > 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 > ___ > 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 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 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] error in exercise 6(MgO surface slab)
Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message itself. Thank you Oleg > On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > Dear Prof.Blaha, > It is on my home computer with wien2k_23. > > And there is another error existing when i do the scf of GaAs following the > guide of "wien2k + w2wannier+wannier90". > > I can't use LDA for initialization, and it will lead an error in scf > calculation. But I can use PBE and WC.They perform well. > > Looking forward to your reply. > > With regards! > > Yuyang Xia > > > > > > > > > 发自我的手机 > > > 原始邮件 > 发件人： Peter Blaha > 日期： 2024年4月9日周二 凌晨4:07 > 收件人： wien@zeus.theochem.tuwien.ac.at > 主 题： Re: [Wien] error in exercise 6(MgO surface slab) > Hi, > > Where does this happen and with which version of WIEN2k. > > It is on the workshop nodes or on your home computer with WIEN2k_23. > > I'm aware of this problem and I think I fixed in on the workshop nodes. > Of course it will still happen when using WIEN2k_23 and only the next > release will have fixed it. > > Peter Blaha > > Am 08.04.2024 um 16:43 schrieb 夏宇阳: > > Dear all, > > I am doing the latest exercise 6(MgO surface slab),and there is a error > > when do "init_lapw -prec 1n" > > > > STOP KGEN ENDS > > NUMK: 1000 > > basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 > >NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for > > delta-K) > > At line 243 of file main.f (unit = 5, file = 'stdin') > > Fortran runtime error: Bad integer for item 1 in list input > > > > what should i do? > > Looking forward to your reply. > > > > With regards! > > ___ > > 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: +43-158801165300 > 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 > ___ > 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 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
