Re: [Wien] semicore band ranges too large error: for MoSi2N4
Thank you Dr. BlahaThis work well.All the best for you. Sent from Yahoo Mail on Android On Wed, Nov 15, 2023 at 0:32, Peter Blaha wrote: Well, at the end it is exactly as I said: Your manual RMT settings are very bad. One of the rules is, that smallest and largest RMTs must not be too different. With your spheres you get "effective" R(Si)Kmax of more than 12 and this gives numerical linear dependency. With your struct file: RMT(N)=1.2 (Si)=2.1 init set RKmax=7 run > gives the semicore error you describe due to some ghostbands. init run save rkm6 set RKmax=7 run ---> runs through and converges. However, increasing RKmax to 8 gives ghost bands again. - setrmt cp case.struct_setrmt case.struct ( similar RMTs for Si and N, around 1.6) init -ecut -8 (to avoid core leakage) set rkmax=7 run ---> converges without problems. One can increase Rkmax further to 8 and even 9. -- PS: These ghostbands are located in the interstital, give no qtl-b errors. Once such a state is taken into the density, you get these "select"-errors. Am 14.11.2023 um 19:19 schrieb hajar.nejatipoor--- via Wien: > Dr. Blaha > sometimes, *semicore* error appears in iteration3, sometime in 6, and > ... (with changing rmts). > > I tried with the struct attached here and the default init_lapw. After > finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c > attached here, and run dstart. This time, semicore error was appeared in > the *first* iteration! > I have been confused why? > (I see that default init_lapw for above setting (RKm=7 and Emax=3)) > contains 24 kpoints. and error is appeared. > (In another scf with above struct (RKm=7 and Emax=1.5), default number > of kpoints was 7! ). and scf ended successfully. > > May this error be dependent on the number of k-point and the number of > cores in .machines file? > .machines file in two calculations contained 7 cores. > On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha > wrote: > > > Again, your message gets too big. You must delete the older content. > --- > > grep :DIS in case.scf: > > :DIS : CHARGE DISTANCE ( 0.0122755 for atom 3 spin 1) > 0.0083335 > :DIS : CHARGE DISTANCE ( 0.0117894 for atom 3 spin 1) > 0.0077543 > :DIS : CHARGE DISTANCE ( 0.0405700 for atom 1 spin 1) > 0.0200036 > :DIS : CHARGE DISTANCE ( 0.2010006 for atom 1 spin 1) > 0.0741310 > :DIS : CHARGE DISTANCE ( 0.0164221 for atom 1 spin 1) > 0.0107305 > :DIS : CHARGE DISTANCE ( 0.1052329 for atom 1 spin 1) > 0.0370176 > :DIS : CHARGE DISTANCE ( 0.0075476 for atom 1 spin 1) > 0.0021153 > :DIS : CHARGE DISTANCE ( 0.0848258 for atom 1 spin 1) > 0.0300654 > :DIS : CHARGE DISTANCE ( 0.0018758 for atom 1 spin 1) > 0.0007564 > :DIS : CHARGE DISTANCE ( 0.0008796 for atom 3 spin 1) > 0.0006306 > :DIS : CHARGE DISTANCE ( 0.0013281 for atom 3 spin 1) > 0.0008331 > > after iteration 3, the semicore error is appeared for rkm=7. > -- > > Nobody knows what you were sending. Is this from the RKM=6 calculation ? > > You have done a scf with RKmax=6. This should be saved. > > Then you have an empty scffile, and you should increase RKmax to 7 and > run the scf. > If the error occurs after iteration 3, we expect to see exactly 3 lines. > > ??? > Did you ever save the rkm6 results ? > > restore them in a new directory, increase rkmax and then run_lapw. > When it crashes, show us :dis. > > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > - > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <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 > <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > ___ > Wien mailing list > Wien@zeu
Re: [Wien] semicore band ranges too large error: for MoSi2N4
Dr. Blahasometimes, semicore error appears in iteration3, sometime in 6, and ... (with changing rmts). I tried with the struct attached here and the default init_lapw. After finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c attached here, and run dstart. This time, semicore error was appeared in the first iteration!I have been confused why?(I see that default init_lapw for above setting (RKm=7 and Emax=3)) contains 24 kpoints. and error is appeared.(In another scf with above struct (RKm=7 and Emax=1.5), default number of kpoints was 7! ). and scf ended successfully. May this error be dependent on the number of k-point and the number of cores in .machines file? .machines file in two calculations contained 7 cores. On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha wrote: Again, your message gets too big. You must delete the older content. --- grep :DIS in case.scf: :DIS : CHARGE DISTANCE ( 0.0122755 for atom 3 spin 1) 0.0083335 :DIS : CHARGE DISTANCE ( 0.0117894 for atom 3 spin 1) 0.0077543 :DIS : CHARGE DISTANCE ( 0.0405700 for atom 1 spin 1) 0.0200036 :DIS : CHARGE DISTANCE ( 0.2010006 for atom 1 spin 1) 0.0741310 :DIS : CHARGE DISTANCE ( 0.0164221 for atom 1 spin 1) 0.0107305 :DIS : CHARGE DISTANCE ( 0.1052329 for atom 1 spin 1) 0.0370176 :DIS : CHARGE DISTANCE ( 0.0075476 for atom 1 spin 1) 0.0021153 :DIS : CHARGE DISTANCE ( 0.0848258 for atom 1 spin 1) 0.0300654 :DIS : CHARGE DISTANCE ( 0.0018758 for atom 1 spin 1) 0.0007564 :DIS : CHARGE DISTANCE ( 0.0008796 for atom 3 spin 1) 0.0006306 :DIS : CHARGE DISTANCE ( 0.0013281 for atom 3 spin 1) 0.0008331 after iteration 3, the semicore error is appeared for rkm=7. -- Nobody knows what you were sending. Is this from the RKM=6 calculation ? You have done a scf with RKmax=6. This should be saved. Then you have an empty scffile, and you should increase RKmax to 7 and run the scf. If the error occurs after iteration 3, we expect to see exactly 3 lines. ??? Did you ever save the rkm6 results ? restore them in a new directory, increase rkmax and then run_lapw. When it crashes, show us :dis. -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: 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 mosi2n4.in1c Description: Binary data mosi2n4.struct Description: Binary data ___ 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] semicore band ranges too large error: for MoSi2N4
Yes, I use WIEN2k_23.2Let me know how are rmt of atoms in structure file which you used. Sent from Yahoo Mail on Android On Tue, Nov 14, 2023 at 11:31, Peter Blaha wrote: As I wrote before: I cannot reproduce this. For me it converges fine even with RKmax=7. No errors. Thus, I don't know how to help you. Are you using WIEN2k_23.2 ?? Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien: > Dear Dr. Blaha > I act as you said, but the problem "LAPW2' - semicore band-ranges too > large, ghostbands" exists again!! > LO for N-2s orbitals in case.in1c were removed, but it worked just for > rkm=6 (with or without LO for N). > I tried your way with changing rmt of atoms but the problem remained. > > I tried a normal scf with RKm=7, from the beginning, at a different > directory, but nothing was changed. Just, crashing LAPW2 is postponed in > some more cycles. > On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha > wrote: > > > I tried your struct file, converged with RKM=6, saved, increased RKMax > to 7 and continued with run_lapw. > No problem. As expected with your RMTs rather small change from 6 to 7 > and quick convergence. > > You must have changed something else, like mixing a density with > different RMTs, > > > Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--- via Wien: > > Dear Dr. Blaha > > The way you proposed, just worked for RKm=6, and the error below > > appeared for the case of RKm=7: > > 'SELECT' - no energy limits found for atom 1 L= 0 > > 'SELECT' - E-bottom -520.0 E-top -520.0 > > > > It is worth to mention that since for Si-muffin tin radius 1.68, there > > is a huge charge leak out, I set the muffin tin raddii as: > > > > 1 42.0 2.12 2.2 > > 2 14.0 1.68 2.1 > > 3 7.0 1.61 1.2 > > 4 7.0 1.60 1.2 > > > > On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha > > mailto:peter.bl...@tuwien.ac.at>> wrote: > > > > > > First of all, setrmt gives: > > 1 42.0 2.12 2.12 > > 2 14.0 1.68 1.68 > > 3 7.0 1.61 1.60 > > 4 7.0 1.60 1.60 > > > > So the N radii are much larger and Si and Mo smaller. > > > > It might be that the ghostband comes from N-2s, as the small RMT may not > > allow for 2 radial functions. You could try to remove the LO for N-s > > (only keep: > > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > > APW/LAPW) > > 0 -1.07 0.0010 CONT 1 > > 1 0.30 0. CONT 1 > > for the N atoms (maybe use instead a HDLO). > > > > > > Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien: > > > MoSi2N4 > > > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2 > > > MODE OF CALC=RELA unit=bohr > > > 5.502431 5.502431 38.534460 90.00 90.00120.00 > > > ATOM -1: X=0. Y=0. Z=0. > > > MULT= 1 ISPLIT= 4 > > > Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000 > > > 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. Y=0.3334 Z=0.14710600 > > > MULT= 2 ISPLIT= 4 > > > -2: X=0.6668 Y=0.3334 Z=0.85289400 > > > Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000 > > > LOCAL ROT MATRIX: 1.000 0.000 0.000 > > > 0.000 1.000 0.000 > > > 0.000 0.000 1.000 > > > ATOM -3: X=0. Y=0.6667 Z=0.82807700 > > > MULT= 2 ISPLIT= 4 > > > -3: X=0.3334 Y=0.6667 Z=0.17192300 > > > N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > > > LOCAL ROT MATRIX: 1.000 0.000 0.000 > > > 0.000 1.000 0.000 > > > 0.000 0.000 1.000 > > > ATOM -4: X=0. Y=0.3334 Z=0.93855400 > > > MULT= 2 ISPLIT= 4 > > > -4: X=0.6668 Y=0.3334 Z=0.06144600 > > > N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > > > LOCAL ROT MATRIX: 1.000 0.000 0.000 > > > 0.000 1.000 0.000 > > >
Re: [Wien] semicore band ranges too large error: for MoSi2N4
Dear Dr. BlahaI act as you said, but the problem "LAPW2' - semicore band-ranges too large, ghostbands" exists again!!LO for N-2s orbitals in case.in1c were removed, but it worked just for rkm=6 (with or without LO for N).I tried your way with changing rmt of atoms but the problem remained. I tried a normal scf with RKm=7, from the beginning, at a different directory, but nothing was changed. Just, crashing LAPW2 is postponed in some more cycles. On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha wrote: I tried your struct file, converged with RKM=6, saved, increased RKMax to 7 and continued with run_lapw. No problem. As expected with your RMTs rather small change from 6 to 7 and quick convergence. You must have changed something else, like mixing a density with different RMTs, Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--- via Wien: > Dear Dr. Blaha > The way you proposed, just worked for RKm=6, and the error below > appeared for the case of RKm=7: > 'SELECT' - no energy limits found for atom 1 L= 0 > 'SELECT' - E-bottom -520.0 E-top -520.0 > > It is worth to mention that since for Si-muffin tin radius 1.68, there > is a huge charge leak out, I set the muffin tin raddii as: > > 1 42.0 2.12 2.2 > 2 14.0 1.68 2.1 > 3 7.0 1.61 1.2 > 4 7.0 1.60 1.2 > > On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha > wrote: > > > First of all, setrmt gives: > 1 42.0 2.12 2.12 > 2 14.0 1.68 1.68 > 3 7.0 1.61 1.60 > 4 7.0 1.60 1.60 > > So the N radii are much larger and Si and Mo smaller. > > It might be that the ghostband comes from N-2s, as the small RMT may not > allow for 2 radial functions. You could try to remove the LO for N-s > (only keep: > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 0 -1.07 0.0010 CONT 1 > 1 0.30 0. CONT 1 > for the N atoms (maybe use instead a HDLO). > > > Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien: > > MoSi2N4 > > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2 > > MODE OF CALC=RELA unit=bohr > > 5.502431 5.502431 38.534460 90.00 90.00120.00 > > ATOM -1: X=0. Y=0. Z=0. > > MULT= 1 ISPLIT= 4 > > Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000 > > 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. Y=0.3334 Z=0.14710600 > > MULT= 2 ISPLIT= 4 > > -2: X=0.6668 Y=0.3334 Z=0.85289400 > > Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000 > > LOCAL ROT MATRIX: 1.000 0.000 0.000 > > 0.000 1.000 0.000 > > 0.000 0.000 1.000 > > ATOM -3: X=0. Y=0.6667 Z=0.82807700 > > MULT= 2 ISPLIT= 4 > > -3: X=0.3334 Y=0.6667 Z=0.17192300 > > N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > > LOCAL ROT MATRIX: 1.000 0.000 0.000 > > 0.000 1.000 0.000 > > 0.000 0.000 1.000 > > ATOM -4: X=0. Y=0.3334 Z=0.93855400 > > MULT= 2 ISPLIT= 4 > > -4: X=0.6668 Y=0.3334 Z=0.06144600 > > N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > > LOCAL ROT MATRIX: 1.000 0.000 0.000 > > 0.000 1.000 0.000 > > 0.000 0.000 1.000 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > - > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <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 > <http://www.mail-archive.com/wien@zeus.theochem.
Re: [Wien] semicore band ranges too large error: for MoSi2N4
Dear Dr. BlahaThe way you proposed, just worked for RKm=6, and the error below appeared for the case of RKm=7: 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -520.0 E-top -520.0 It is worth to mention that since for Si-muffin tin radius 1.68, there is a huge charge leak out, I set the muffin tin raddii as: 1 42.0 2.12 2.2 2 14.0 1.68 2.1 3 7.0 1.61 1.2 4 7.0 1.60 1.2 On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha wrote: First of all, setrmt gives: 1 42.0 2.12 2.12 2 14.0 1.68 1.68 3 7.0 1.61 1.60 4 7.0 1.60 1.60 So the N radii are much larger and Si and Mo smaller. It might be that the ghostband comes from N-2s, as the small RMT may not allow for 2 radial functions. You could try to remove the LO for N-s (only keep: 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.07 0.0010 CONT 1 1 0.30 0. CONT 1 for the N atoms (maybe use instead a HDLO). Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien: > MoSi2N4 > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2 > MODE OF CALC=RELA unit=bohr > 5.502431 5.502431 38.534460 90.00 90.00120.00 > ATOM -1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000 > 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. Y=0.3334 Z=0.14710600 > MULT= 2 ISPLIT= 4 > -2: X=0.6668 Y=0.3334 Z=0.85289400 > Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0.6667 Z=0.82807700 > MULT= 2 ISPLIT= 4 > -3: X=0.3334 Y=0.6667 Z=0.17192300 > N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0. Y=0.3334 Z=0.93855400 > MULT= 2 ISPLIT= 4 > -4: X=0.6668 Y=0.3334 Z=0.06144600 > N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: 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 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] semicore band ranges too large error: for MoSi2N4
Dear Wien2k developers and usersI want to converge RKmax for the monolayer MoSi2N4.For Rkm=6, the scf is converged without problem, but when running the scf with Rkm=7, the error "'LAPW2' - semicore band-ranges too large, ghostbands" appears. I tried with changing muffin tin radii, but the problem remained. I appreciate for any help. MoSi2N4 structure is:MoSi2N4H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2MODE OF CALC=RELA unit=bohr 5.502431 5.502431 38.534460 90.00 90.00120.00ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM -2: X=0. Y=0.3334 Z=0.14710600 MULT= 2 ISPLIT= 4 -2: X=0.6668 Y=0.3334 Z=0.85289400Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM -3: X=0. Y=0.6667 Z=0.82807700 MULT= 2 ISPLIT= 4 -3: X=0.3334 Y=0.6667 Z=0.17192300N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM -4: X=0. Y=0.3334 Z=0.93855400 MULT= 2 ISPLIT= 4 -4: X=0.6668 Y=0.3334 Z=0.06144600N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000---case.in1c is:WFFIL EF=.7144089124451760 Old .1144089124451760 1.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -4.62 0.0001 STOP 1 1 0.30 0. CONT 1 1 -2.65 0.0010 CONT 1 2 0.30 0.0010 CONT 1 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 1 0.30 0. CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -1.07 0.0010 CONT 1 1 0.30 0. CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -1.07 0.0010 CONT 1 1 0.30 0. CONT 1 ___ 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
