[Wien] orbital charge density
Dear P.Blaha and wien2k users, I am interested to plot orbital charge density for Ru d states .so i need to enter Emin and emax of d state from scf1 and scf2 files. I am attaching both files, can anyone help me to understand these files. Ru(scf1up) ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru :e__0012: OVERALL ENERGY PARAMETER IS 0.6223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= 0.6223 APW+lo :E0_0012: E( 0)= -4.6450 E(BOTTOM)= -4.965 E(TOP)= -4.324 3 4 161 LOCAL ORBITAL :E1_0012: E( 1)= 0.6223 APW+lo :E1_0012: E( 1)= -2.4520 E(BOTTOM)= -3.004 E(TOP)= -1.900 2 3 159 LOCAL ORBITAL :E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.212 E(TOP)= -200.000 1 -1 151 APW+lo Ru(scf1dn) ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru :e__0012: OVERALL ENERGY PARAMETER IS 0.6223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= 0.6223 APW+lo :E0_0012: E( 0)= -4.6033 E(BOTTOM)= -4.922 E(TOP)= -4.284 3 4 171 LOCAL ORBITAL :E1_0012: E( 1)= 0.6223 APW+lo :E1_0012: E( 1)= -2.4077 E(BOTTOM)= -2.958 E(TOP)= -1.857 2 3 163 LOCAL ORBITAL :E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.163 E(TOP)= -200.000 1 -1 153 APW+lo Ru(scf2up) :POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru LMMAX 49 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 ) :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812 Ru(scf2dn) :POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru LMMAX 49 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 ) :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812 Bushra ___ 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] Volunteers for constrained fixed-point
Dear All, I have a working (I believe) version of the mixer that includes constraints on atomic positions. It can therefore be used to find transition states, and for other things (perhaps Berry phase and phonons). I suspect that it may reduce the time to find a transition state by a factor of 10-100. I am looking for experienced Wien2k users to test it. Please contact me off the list -- and not the word "experienced". -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000
Thank you very much, it worked. It is a B lattice and the Oxygen has a multiplicity of 48. I ended up doing echo 0.4 > .pratt and set tolf=0.01 with -fc 0.001 but since it was taking a large amount of time I stopped with forces below 0.1. Best regards, Rui Costa. On 20 June 2018 at 06:11, Peter Blaha wrote: > Usually this warning comes for B lattices and a position of high > multiplicity (24 ??). In general I do not consider this as a problem and I > doubt that it has anything to do with the force minimization. > > This problem is most likely connected with a "mixer" problem in such a > way, that mixer keeps the non-converged forces in a MSR1a optimizitation > below the convergence criterium and thus stops the optimization, while > after switching back to MSR1 the converged forces are again larger than > expected. This can even go on a couple of times. > > The solutions can be: > echo 0.4 > .pratt > run -min ... > > or/and set a very tight convergence criterium (eg. tolf= 0.1 in > case.inM). With the latter it does not stop at the "false convergence", but > it may also not stop automatically. Once the positions have moved and E-tot > settles at a better value, you can manually change to MSR1 and check the > final converged forces. > > > > Am 19.06.2018 um 18:36 schrieb Rui Costa: > >> Dear wien2k users, >> >> I am trying to minimize the positions of the compound YIG to get forces >> below 1 mRy/bohr but instead I am always getting forces around 3 mRy/bohr, >> and in every iteration I am getting the warning message: "LOPW-exhausted >> for atom4 PASS 1 had to reduce check 0.01", where atom 4 is the >> Oxygen and it is the only with free structural parameters. >> >> I have searched the mailing list ([https://www.mail-archive.com >> /wien@zeus.theochem.tuwien.ac.at/msg13899.html] and [ >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.a >> t/msg14393.html]) and it seems that the problem is a low RKmax but I >> have done the calculations from RKmax=6 to 10 and the warning persists. >> >> Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears. >> >> Should I increase the RKmax until I no longer get the warning or is there >> an alternative? >> >> Best regards, >> Rui Costa. >> >> >> ___ >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/tc_blaha > - > ___ > 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/wi > e...@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] Fw: Re: How to calculate work function
Dear developers and users I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic). However I ended up with an error. Can someone suggest me a way to do it please. Fatal Error occured: Unknown lattice type: CYZ Thank you Prasad - Forwarded Message - From: prasad jayasena To: A Mailing list for WIEN2k users Sent: Thursday, June 28, 2018, 2:14:24 p.m. CSTSubject: Re: [Wien] How to calculate work function Dear Professor Laurence Marks Thank you so much for your answer. This discussion was very valuable Prasad On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks wrote: v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is the Coulomb and v5x is the exchange. (For a good calculation v5x should be small, it will never be zero.) Whether one should use v5 or v5c is something I have debated with myself. I suspect that there are enough uncertainties in the XC used that they are equally bad. On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena wrote: Dear Prof. Gavin Abo Thank you very much. Yes it worked and I could finish one scf calculation with spin polarization. I have one more question. I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction I believe I need z-component of Vzero . I found the values below from scf0 file and I am not quite sure which one is the relevant value. :VZERO:v0,v0c,v0x -1.73141 -0.86375 -0.86766 v5,v5c,v5x 0.38171 0.39653 -0.01482 :VZERY:v0,v0c,v0x -0.49951 0.0 -0.49951 v5,v5c,v5x -0.49951 0.0 -0.49951 :VZERX:v0,v0c,v0x -0.86692 -0.32162 -0.54530 v5,v5c,v5x -0.91974 -0.41621 -0.50353 I checked the userguide::VZERO Gives the total, Coulomb and xc-potential at z=0 and z=0.5 (meaningfull only for slabcalculations)a I think VZERY and VZERX are not relevant and not meaningful in my case since I have the slab in the z direction. But I am not sure which value is at z=0.5? I am sorry that I tried userguide and the mailing list to find any description on this. But I couldn't. Thank you for your understanding and for your valuable comments Prasad On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo wrote: Regarding the "head: cannot open 'super.inm' for reading: No such file or directory", yes, that is most likely because you missing a necessary step. There should be different methods that you could use to solve that: 1) Since super.inm is automatically created by init_lapw, use the terminal command: init_lapw 2) If you use w2web, after clicking "initialize calc." in the menu, create the super.inm file by clicking on the button: Prepare input files Note: Make sure you clicked the "x lstart" button first to create super.inm_st before clicking the "Prepare input files" button. 3) Create the case.inm yourself by using the two commands: x lstart cp super.inm_st super.inm Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during your "x symmetry, copy struct_st, instgen_lapw,etc" steps to create the super.clmsum file? On 6/27/2018 1:36 PM, prasad jayasena wrote: Dear Prof Gavin Abo Thank you for your valuable instruction and for your time. I couldn't get this corrected yet. I am giving all the steps I followed and the recieved error below. I am doing the calculation in "super" folder only 1. mkdir super2. cd super3. makestruct 4. cp init.struct super.struct ( MgO structure correctly viewed through XCRYSDEN - so n doubt about up to this step)5. x supercell (1x1x5 supercell with 30 bohr vacuum in z direction created) 6 cp super_super.struct super.struct ( structure is correct, viewed through xcrysden)7. x nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. x sgroup11. cp super.struct_sgroup super.struct After this I did the other initilize steps as it is through w2web interface x symmetry, copy struct_st, instgen_lapw, etc When I run SCF calculation now I am getting the following error in STDOUT head: cannot open 'super.inm' for reading: No such file or directory head: cannot open 'super.inm' for reading: No such file or directory no super.clmsum(_old) file found, which is necessary for lapw0 ! > stop error I am not sure whether I am following the correct path or if I am missing some necessary steps. Truly I am not sure the correct way to do this. I believe after correct supercell I should do initilize the structure and then run the required run_lapw or runsp_lapw with -orb -dm -so options as required. I appreciate very much if someone can correct me on this. I am really lost Thank you in advance Prasad __ _ Wien mailing list w...@zeus.theochem.tuwien.ac. at http://zeus.theochem.tuwien. ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ w...@zeus.theochem.tuwien.ac. at/index.html -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think wha
[Wien] tutorial 2 berrypi
*Dear WIEN2k users,I'm attempting an berrypi Version 1.3.4 calculation with the tutorial 2 * *it is mentioned :* 1.5 Once the calculation is completed the result will be printed like this ---PHASES/2*PI IN [0 to 2]RANGE--- TOTAL PHASE/(2*PI): [0.991459032, 1.91132539, 0.97814709926563959] ---PHASES/2*PI IN [-1 to +1]RANGE--- TOTAL PHASE/(2*PI): [0.991459032, -0.088674607, 0.97814709926563959] *Where this result will be printed?* *Best regards* *Kadda Amara* ___ 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] Error in supercell creation
Dear developers and users I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for predicting the work function. However I ended up with an error. Can someone suggest me a way to do it please. Fatal Error occured: Unknown lattice type: CYZ Thank you Prasad___ 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] Optic program error for XMCD calculation of Fe3O4
I could finally make the XMCD option working again. Several small errors were fixed in a preliminary way, because of a partial (incomplete) HELO implementation. HELOs are still not supported for XMCD. Cells with more than one atom should work now (I guess they never worked ??). However, I have not verified the results against previous versions (for bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic structure with 2 atoms, ...). So please check. The modifications are too big to send them here. However, I'm ready now with WIEN2k_18, where these fixes will be included. The new release should come today/tomorrow, unless I find some more problems. Peter Blaha On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2
[Wien] Fw: Error in supercell creation
- Forwarded Message - From: prasad jayasena To: A. Mailing List for WIEN2k Users Sent: Tuesday, July 3, 2018, 11:27:27 a.m. CSTSubject: Error in supercell creation Dear developers and users I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for predicting the work function. However I ended up with an error. Can someone suggest me a way to do it please. Fatal Error occured: Unknown lattice type: CYZ Thank you Prasad ___ 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] Memory in the k-parallel method exceeds NMATMAX ?
[ ... I apolodgize for having not responded yet to a pending discussion that I already have for another subject - and probably to this one also for a while, but the mail archive webmaster agrees than one cannot answer with 'reply button' until this is fixed ...] Here is my problem, I am running cases of supercells of different sizes, using the k-parallel method. To make it simple, I only consider a 10 cores machine running these cores locally. The machine has 32 Gb memory, and NTMATMAX was set according to the installation suggestion: NTMATMAX = 19000 (2 Gb) NUME = 6000 The cases I have run presently are from group 26 (no inversion), with number of atoms ranging from 10 to 22, depending on the supercell size. I find the following memory requirements, using k-parallel method, fixed k grid and default RKMAX: Number of atoms / memory per CPU used 10 / 1.7 Gb 12 / 2 15 / 2.7 17 / 3.1 22 / 4.3 So, this exceeds what I expected to be the maximum limit (from manual p. 255 ~ 2 Go / CPU) and precludes the computation of larger cells, using reasonable memory (3-6 Gb / CPU). Increasing the number of CPU will not solve the problem, as the memory per CPU needed appears proportional to the number of these CPUs. Could someone recall the general principles for memory usage estimate in the k-parallel method, and how I could be able to run larger cells within these principles ? Thanks ___ 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] Orbital character: along which axes?
Dear All, I did two calculations for bulk Fe with SOC for magnetization along 110 and 100. Then I plotted band characters (using lapw2 -band -qtl -up/dn). I noticed that now different bands have different character, as if now e.g. d(x2-y2) orbital is defined either along 110 and 100 (basically now different bands are called with different names as if the reference frame has rotated by 45 deg). I think it would be good to set the reference frame of the bcc crystal lattice, that is independent on the magnetization direction. I also tried with QTL program (x qtl -dn -so) with different QSPLIT parameter but this does not seem to solve the problem. I looked at the manual and could not find a quick answer. It seems it has to do with symmetries of the calculation (M is changing mirror planes). But is there a way to set x-y directions to be always with respect to the crystal axes? Best, Lukasz ___ 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] wien2k_18
Dear wien2k users, A new version, WIEN2k_18 is ready and can be downloaded by all registered users. It contains numerous updates, new features, bug fixes. The most important changes are: The list of Authors of WIEN2k has changed. In order to acknowledge their support over many years, we have included Robert Laskowski, Fabien Tran and Laurence Marks as official co-authors. The official citation of WIEN2k should be changed to: P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2018. ISBN 3-9501031-1-2 Please use this reference in your further papers. -- There are new packages: afmsim: (Atomic force microscopy simulations) 3ddens: (fast program to calculate 3D-densities/potentials,... producing an xsf file). Don't use the 3D option of xcrysden anymore. It can also simulate constant current STM images. nlvdw: large speed iprovement (no network overload anymore) mixer: New version 9.4 by L.D.arks pes: new module for valence PES simulations Improvements in several *_lapw scripts: new switches for lapw5 (potentials, ) automatic recovery from Cholesky or "band range errors" when using iterative diagonalization GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives superior results - Many bug fixes, which where discussed in the mailing list over the last year (and more ...) A complete list of changes is given at http://www.wien2k.at/reg_user/updates Regards Peter Blaha -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Error
Dear All, I have installed Wien2k 17.1 version on a desktop PC having core i7 with ubuntu 16.04 operating system, fortran compiler ifort, math libraries MKL. When I was generating the structure of any material, RMT is not calculated automatically. Again if I am giving RMT manually and during initializing the calculation the following error is found from the STDOUT file. Kindly suggest me what to do. next is setrmt next is nn /home/anupriya/WIEN2k_17.1/nn: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/anupriya/WIEN2k_17.1/nn nn.def failed n stop error n Thanks & regards Subhasis -- Best regards from, Dr. Subhasis Panda Assistant Professor Department of Physics National Institute of Technology Silchar Assam, India - 788010. - ___ 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] Memory in the k-parallel method exceeds NMATMAX ?
You did not specify the corresponding :RKM values, which lists the actual matrix size in your calculations. Two remarks: the quoted numbers are typical averages with "sensible RMTs and close-packed structures. I do not understand / believe the supercell sizes. What is a supercell with 17 atoms ? How do you create from 10 atoms --> 17 atoms ?? What are your RMT values ??? PS: k-parallel means you are usingn lapw1 runs, and each of them requires the same memory. So of course, when running on a single cpu n k-parallel jobs, you need n times the memory of a single calculation. Am 05.07.2018 um 16:32 schrieb Luc Fruchter: [ ... I apolodgize for having not responded yet to a pending discussion that I already have for another subject - and probably to this one also for a while, but the mail archive webmaster agrees than one cannot answer with 'reply button' until this is fixed ...] Here is my problem, I am running cases of supercells of different sizes, using the k-parallel method. To make it simple, I only consider a 10 cores machine running these cores locally. The machine has 32 Gb memory, and NTMATMAX was set according to the installation suggestion: NTMATMAX = 19000 (2 Gb) NUME = 6000 The cases I have run presently are from group 26 (no inversion), with number of atoms ranging from 10 to 22, depending on the supercell size. I find the following memory requirements, using k-parallel method, fixed k grid and default RKMAX: Number of atoms / memory per CPU used 10 / 1.7 Gb 12 / 2 15 / 2.7 17 / 3.1 22 / 4.3 So, this exceeds what I expected to be the maximum limit (from manual p. 255 ~ 2 Go / CPU) and precludes the computation of larger cells, using reasonable memory (3-6 Gb / CPU). Increasing the number of CPU will not solve the problem, as the memory per CPU needed appears proportional to the number of these CPUs. Could someone recall the general principles for memory usage estimate in the k-parallel method, and how I could be able to run larger cells within these principles ? Thanks ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] orbital charge density
You can use scf1/2 only for the determination of "localized" (semicore states). For valence states, you have to plot the partial DOS (in Ry, not in eV) and take the energy range from these plots. Am 01.07.2018 um 06:01 schrieb BUSHRA SABIR: Dear P.Blaha and wien2k users, I am interested to plot orbital charge density for Ru d states . so i need to enter Emin and emax of d state from scf1 and scf2 files. I am attaching both files, can anyone help me to understand these files. * Ru(scf1up) * **ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru :e__0012: OVERALL ENERGY PARAMETER IS 0.6223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= 0.6223 APW+lo :E0_0012: E( 0)= -4.6450 E(BOTTOM)= -4.965 E(TOP)= -4.324 3 4 161 LOCAL ORBITAL :E1_0012: E( 1)= 0.6223 APW+lo :E1_0012: E( 1)= -2.4520 E(BOTTOM)= -3.004 E(TOP)= -1.900 2 3 159 LOCAL ORBITAL :E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.212 E(TOP)= -200.000 1 -1 151 APW+lo * Ru(scf1dn)* ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru :e__0012: OVERALL ENERGY PARAMETER IS 0.6223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= 0.6223 APW+lo :E0_0012: E( 0)= -4.6033 E(BOTTOM)= -4.922 E(TOP)= -4.284 3 4 171 LOCAL ORBITAL :E1_0012: E( 1)= 0.6223 APW+lo :E1_0012: E( 1)= -2.4077 E(BOTTOM)= -2.958 E(TOP)= -1.857 2 3 163 LOCAL ORBITAL :E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.163 E(TOP)= -200.000 1 -1 153 APW+lo *Ru(scf2up)* :POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru LMMAX 49 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 ) :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812 * * * Ru(scf2dn)* :POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru LMMAX 49 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 ) :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812 Bushra ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Orbital character: along which axes?
This is due to the local rotation matrices, which rotates the frame according to the directions of the highest symmetry operation. You should see this in your struct file. PS: with qtl can can change the the coordinate fram back to what you had previously. But you have to put the correct inq file. Am 05.07.2018 um 11:57 schrieb Lukasz Plucinski: Dear All, I did two calculations for bulk Fe with SOC for magnetization along 110 and 100. Then I plotted band characters (using lapw2 -band -qtl -up/dn). I noticed that now different bands have different character, as if now e.g. d(x2-y2) orbital is defined either along 110 and 100 (basically now different bands are called with different names as if the reference frame has rotated by 45 deg). I think it would be good to set the reference frame of the bcc crystal lattice, that is independent on the magnetization direction. I also tried with QTL program (x qtl -dn -so) with different QSPLIT parameter but this does not seem to solve the problem. I looked at the manual and could not find a quick answer. It seems it has to do with symmetries of the calculation (M is changing mirror planes). But is there a way to set x-y directions to be always with respect to the crystal axes? Best, Lukasz ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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
The problem clearly says: nn not found. Most likely, the installation (compilation) did NOT work properly. Check for the presence of/home/anupriya/WIEN2k_17.1/nn if it does not exist, cd SRC_nn; cat compile.msgand check for errors. Am 05.07.2018 um 08:36 schrieb Subhasis Panda: Dear All, I have installed Wien2k 17.1 version on a desktop PC having core i7 with ubuntu 16.04 operating system, fortran compiler ifort, math libraries MKL. When I was generating the structure of any material, RMT is not calculated automatically. Again if I am giving RMT manually and during initializing the calculation the following error is found from the STDOUT file. Kindly suggest me what to do. next is setrmt next is nn /home/anupriya/WIEN2k_17.1/nn: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/anupriya/WIEN2k_17.1/nn nn.def failed n stop error n Thanks & regards Subhasis -- Best regards from, Dr. Subhasis Panda Assistant Professor Department of Physics National Institute of Technology Silchar Assam, India - 788010. - ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] wien2k_18
Dear Prof. Peter, Thanks for the updated version. initialization and scf for TiC went perfectly on ubuntu16.04 Desktop with ifort (2015 version) and cc. However, I observed below things: At the download page, the size of the tar file is mentioned 80MB while I see 124M another thing is: sed: can't read /home/bhamu/Wien2k18/WIEN2k_COMPILER: No such file or directory Anyway, I do not see problematic all these. Kind regards Bhamu On Thu, Jul 5, 2018 at 8:18 PM, Peter Blaha wrote: > Dear wien2k users, > > A new version, WIEN2k_18 is ready and can be downloaded by all registered > users. > > It contains numerous updates, new features, bug fixes. The most important > changes are: > > The list of Authors of WIEN2k has changed. In order to acknowledge their > support over many years, we have included Robert Laskowski, Fabien Tran and > Laurence Marks as official co-authors. The official citation of WIEN2k > should be changed to: > > P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. > Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program > for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität > Wien, Austria), 2018. ISBN 3-9501031-1-2 > > Please use this reference in your further papers. > -- > There are new packages: > > afmsim: (Atomic force microscopy simulations) > > 3ddens: (fast program to calculate 3D-densities/potentials,... producing > an xsf file). Don't use the 3D option of xcrysden anymore. It can also > simulate constant current STM images. > > nlvdw: large speed iprovement (no network overload anymore) > > mixer: New version 9.4 by L.D.arks > > pes: new module for valence PES simulations > > Improvements in several *_lapw scripts: >new switches for lapw5 (potentials, ) >automatic recovery from Cholesky or "band range errors" when using > iterative diagonalization > > GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives > superior results > - > Many bug fixes, which where discussed in the mailing list over the last > year (and more ...) > > > A complete list of changes is given at > http://www.wien2k.at/reg_user/updates > > > Regards > Peter Blaha > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/tc_blaha > - > ___ > 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/wi > e...@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
