[Wien] 'NN' - overlapping spheres during the volume optimization
Dear Wien2k community, I am working on a Fe-Ge compound with about 17% vacancies on one site. I have set this site as a fully occupied and I am currently trying to optimize the volume and the atomic coordinates. For the initial volume optimization run, I have reduced RMTs by 5%, and as a result I got an the optimized volume smaller than the original. I believe this is expected due to the reduced RMTs. However, in reality, it would be expected to get a slightly larger volume for this new stochiometric phase. I have tried to do the volume optimization without reductions of the RMTs, and I got the 'NN' - overlapping spheres error. Then I have edited the optomize.job file and have left only the trials with the positive volumes increase. Calculations started with a dstart and stopped, no errors have been produced. Looking forward to you suggestion. Thanks a lot.
[Wien] 'NN' - overlapping spheres during the volume optimization
Dear Stefaan, Thank you for the answer. I am using the PBE-GGA functional. According to the http://prb.aps.org/abstract/PRB/v79/i8/e085104 paper, it is indeed the best choice for Fe. However, LDA seems to be the best for Ge. Well, it looks like that the Fe-Ge system is not very convenient for this kind of optimizations. Best regards, Volodymyr Le 15/07/2011 15:19, Stefaan Cottenier a ?crit : I am working on a Fe-Ge compound with about 17% vacancies on one site. I have set this site as a fully occupied and I am currently trying to optimize the volume and the atomic coordinates. For the initial volume optimization run, I have reduced RMTs by 5%, and as a result I got an the optimized volume smaller than the original. I believe this is expected due to the reduced RMTs. No, this is not related to the choice of RMT. RMT is a mathematical construct only. Whatever RMT you choose (within reasonable limits), you should get the same observable properties (e.g. the volume, in your case) if you perform well-converged calculations. First estimate what is the minimal volume that you will ever want to calculate for this compound, and then take the RMTs such that they'll not overlap for this minimal volume. However, in reality, it would be expected to get a slightly larger volume for this new stochiometric phase. Which functional are you using, and how large is 'slightly'? If you use e.g. LDA, it will usually underestimate the volume by several percent, making the volume for the stochiometric compound perhaps smaller than the experimental volume of the off-stochiometric compound. You might have a look at http://prb.aps.org/abstract/PRB/v79/i8/e085104 to get an idea about which functional is likely to provide the optimal volume for the elements you are using. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] 'LOPW' - Plane waves exhausted
Thank you, Laurence, actually it started to cycle after I have made the number of spaces in my file the same as in the native k-list Le 22/02/2011 15:01, Laurence Marks a ?crit : It is very hard to know exactly what you have done wrong, or it could be something special to your problem. Do you have d and f states in the valence region? You might need to increase RKMAX. 2011/2/21 Volodymyr Svitlyksvitlyk at esrf.fr: Hi all, I have tried to use my custom klist. I have copied my klist into the directory, set TEMP as a Fermi-method with eval = 0.002, then I just skipped the kgen command during the initialize calc. At the lapw1 I got the error 'LOPW' - Plane waves exhausted. I guess something is wrong in the way I feed the klist? Thank you. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] 'LOPW' - Plane waves exhausted
Hi all, I have tried to use my custom klist. I have copied my klist into the directory, set TEMP as a Fermi-method with eval = 0.002, then I just skipped the kgen command during the initialize calc. http://coral33.esrf.fr:7891/exec/initlapw.pl?SID=195473At the lapw1 I got the error 'LOPW' - Plane waves exhausted. I guess something is wrong in the way I feed the klist? Thank you. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110221/91c58f9c/attachment.htm
[Wien] how to read the format of case.energy files
Hi Wien2k users, was trying to find information on how to read the case.energy format, but seems no answers for previous questions. Could somebody share explanations? Thank you, Volodymyr
[Wien] wrong site multiplicity in R-3m Fe-Ga-Si
Dear Wien2k users, I have tried to start calculations of Fe-Ga-Si compound in the R-3m space group. I have entered unitcell in hexagonal setting into structgen. I have transformed hexagonal coordinates through the hex2rhomb to rhombohedral and entered them to structgen and some of the atoms were multiplied wrongly. Correct multiplicities are Fe1 - 6, Fe2 - 6, Ga1 - 6, Ga2 - 6, Si1 - 1, Si2 -1 and structgen generated Fe1 - 12, Fe2 - 12, Ga1 - 12, Ga2 - 6, Si1 - 1, Si2 -1, so positions of Fe1, Fe2 and Ga2 were generated improperly. When I enter rhombohedral coordinates generated by the powdercell software, structgen generates next multiplicities: Fe1 - 12, Fe2 - 6, Ga1 - 6, Ga2 - 6, Si1 - 1, Si2 - 1, so only Fe1 is wrong now. What could be the reason? I have attached corresponding struct files. hex2rhomb generated struct_i * Fe40Ga50Si10 R LATTICE,NONEQUIV.ATOMS: 6166_R-3m MODE OF CALC=RELA unit=ang 23.464550 23.464550 14.620250 90.00 90.00120.00 ATOM -1: X=0.3420 Y=0.6922 Z=0.6923 MULT=12 ISPLIT= 8 ATOM -1:X= 0.65790001 Y=0.3078 Z=0.3077 ATOM -1:X= 0.6922 Y=0.6923 Z=0.3420 ATOM -1:X= 0.3078 Y=0.3077 Z=0.65790001 ATOM -1:X= 0.3420 Y=0.6923 Z=0.6922 ATOM -1:X= 0.65790001 Y=0.3077 Z=0.3078 ATOM -1:X= 0.6923 Y=0.3420 Z=0.6922 ATOM -1:X= 0.3077 Y=0.65790001 Z=0.3078 ATOM -1:X= 0.6923 Y=0.6922 Z=0.3420 ATOM -1:X= 0.3077 Y=0.3078 Z=0.65790001 ATOM -1:X= 0.6922 Y=0.3420 Z=0.6923 ATOM -1:X= 0.3078 Y=0.65790001 Z=0.3077 Fe1NPT= 781 R0=0.5000 RMT=0. Z: 26.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5001 Y=0.6736 Z=0.67365000 MULT=12 ISPLIT= 8 ATOM 2:X= 0.4999 Y=0.3264 Z=0.32635000 ATOM 2:X= 0.6736 Y=0.67365000 Z=0.5001 ATOM 2:X= 0.3264 Y=0.32635000 Z=0.4999 ATOM 2:X= 0.5001 Y=0.67365000 Z=0.6736 ATOM 2:X= 0.4999 Y=0.32635000 Z=0.3264 ATOM 2:X= 0.67365000 Y=0.5001 Z=0.6736 ATOM 2:X= 0.32635000 Y=0.4999 Z=0.3264 ATOM 2:X= 0.67365000 Y=0.6736 Z=0.5001 ATOM 2:X= 0.32635000 Y=0.3264 Z=0.4999 ATOM 2:X= 0.6736 Y=0.5001 Z=0.67365000 ATOM 2:X= 0.3264 Y=0.4999 Z=0.32635000 Fe2NPT= 781 R0=0.5000 RMT=0. Z: 26.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0.30836999 Y=0.96021000 Z=0.96022000 MULT=12 ISPLIT= 8 ATOM 3:X= 0.69163001 Y=0.03979000 Z=0.03978000 ATOM 3:X= 0.96021000 Y=0.96022000 Z=0.30836999 ATOM 3:X= 0.03979000 Y=0.03978000 Z=0.69163001 ATOM 3:X= 0.30836999 Y=0.96022000 Z=0.96021000 ATOM 3:X= 0.69163001 Y=0.03978000 Z=0.03979000 ATOM 3:X= 0.96022000 Y=0.30836999 Z=0.96021000 ATOM 3:X= 0.03978000 Y=0.69163001 Z=0.03979000 ATOM 3:X= 0.96022000 Y=0.96021000 Z=0.30836999 ATOM 3:X= 0.03978000 Y=0.03979000 Z=0.69163001 ATOM 3:X= 0.96021000 Y=0.30836999 Z=0.96022000 ATOM 3:X= 0.03979000 Y=0.69163001 Z=0.03978000 Ga1NPT= 781 R0=0.5000 RMT=2.1100 Z: 31.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 4: X=0.6162 Y=0.3837 Z=0. MULT= 6 ISPLIT= 8 ATOM 4:X= 0.38370001 Y=0.6163 Z=0. ATOM 4:X= 0.3837 Y=0. Z=0.6162 ATOM 4:X= 0.6163 Y=0. Z=0.38370001 ATOM 4:X= 0. Y=0.6162 Z=0.3837 ATOM 4:X= 0. Y=0.38370001 Z=0.6163 Ga2NPT= 781 R0=0.5000 RMT=2.1100 Z: 31.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 5: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Si1NPT= 781 R0=0.0001 RMT=2.0500 Z: 14.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 6: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Si2NPT= 781 R0=0.0001 RMT=2.0500 Z: 14.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS * powdercell generated struct_i * Fe40Ga50Si10 R LATTICE,NONEQUIV.ATOMS: 6166_R-3m MODE OF
[Wien] wrong site multiplicity in R-3m Fe-Ga-Si
OK, please ignore the last message, I have just noticed the inaccuracies at the 4th decimal points at the problematic positions, I have made them equal, atom have been multiplied properly now. Regards, Volodymyr
[Wien] Gd5Si4 calculations freeze
Dear Wien2k community, I have been trying to perform spin-polarized and non-spin-polarized calculations for the ferromagnetic Gd5Si4. No success in either case, calculations freeze. I use WIEN2k_10.1 (Release 7/6/2010) For the spin-polarized case I use LDA+U, input values are default: Gd5Si4_sp.in1 WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.43 0.001 STOP 1 1 -1.67 0.002 CONT 1 10.30 0.000 CONT 1 30.30 0.005 CONT 1 20.30 0.005 CONT 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.43 0.001 STOP 1 1 -1.67 0.002 CONT 1 10.30 0.000 CONT 1 30.30 0.005 CONT 1 20.30 0.005 CONT 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.43 0.001 STOP 1 1 -1.67 0.002 CONT 1 10.30 0.000 CONT 1 30.30 0.005 CONT 1 20.30 0.005 CONT 1 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.5 853 emin/emax/nband Gd5Si4_sp.in2 TOT (TOT,FOR,QTL,EFG,FERMI) -12.0 424.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 12.00 GMAX NOFILEFILE/NOFILE write recprlist and the custom files: Gd5Si4_sp.inorb 1 3 0 nmod, natorb, ipr PRATT, 1.0 mixmod, amix 1 1 3 iatom nlorb, lorb 2 1 3 iatom nlorb, lorb 3 1 3 iatom nlorb, lorb 1 nsic 0.44 0.0 U J 0.44 0.0 U J 0.44 0.0 U J Gd5Si4_sp.indm -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 3 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index no spin-orbit coupling was activated. Calculation freeze (stays about 24 hours) at lapw2, had to kill the process. dayfile: lapw2 -up (13:39:31)lapw1 -dn -orb (12:29:19) 4080.727u 128.440s 1:10:11.36 99.9%0+0k 0+0io 0pf+0w lapw1 -up -orb (11:19:58) 4017.419u
