[Wien] lapwdm program with B3Pw91 functional
Dear WIEN2k developers and users I'm studying a magnetic case by B3Pw91 hybrid functional. In the UG B3PW91 is defined as follows: B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece So I change the indxc to 18 in the case.in0 file [yazdani@cm6 ]$ cat case.in0 TOT 18(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) NR2V IFFT (R2V) 90 90 902.00 1min IFFT-parameters, enhancement factor, iprint [yazdani@cm6 ]$ and at the first I use alpha=0.2 in my calculations. [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ then run the program with this command: runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is a section of the log Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it. so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin and (l,s)-index=3 for orbital moment respectively. then run lapwdm with this command: x lapwdm -up -p -so -c after doing the lapwdm program i extract the results from case.scfdmup then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 ]$ and performed calculations with this alpha parameter runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is the log file Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p then I try to drive the orbital contributions in the magnetic moment with lapwdm program, similar to previuos calculations. So change the case.indmc as follows for orbital moment [yazdani@cm6 ]$ cat case.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 ]$ But when i open the case.scfdmup see that the portion of all orbitals is zero [yazdani@cm6 ]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP001 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0 0.0 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 ]$ while when i grep the ORB see that orbital moment is not zero [yazdani@cm6]$ grepline :ORB001 case.scf 1 in 1 files: case.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 [yazdani@cm6 ]$ I Is this tru to use alpha=0.1 in the case.indm? while UG says that it must be 0.2. if yes so what is the problem? if no so why I see no error durig the clculations and I
Re: [Wien] QTL-B Errors with BaFe2P2 and LaFePO
Thanks for the suggestion and sorry for my late reply. I did some testing and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't converge. The history: Ba RMT: 2.6 QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1 Ba RMT: 2.5 QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM=1 L= 1 Ba RMT: 2.45 QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM=1 L= 1 Ba RMT: 2.40 QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM=1 L= 1 Ba RMT: 2.35 QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1 Ba RMT: 2.30 QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1 Ba RMT: 2.25 QTL-B VALUE .EQ.9.88892 in Band of energy 2.47584 ATOM= 1 L= 1 Ba RMT: 2.20 QTL-B VALUE .EQ.8.89660 in Band of energy 2.46962 ATOM=2 L= 2 Fe RMT: 2.20 QTL-B VALUE .EQ.8.39376 in Band of energy2.48031 ATOM= 1 L= 1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L I think it should be fine now, thanks. Is there a way to speed up the step-wise reduction of the sphere radius? Maybe by reducing the mixing parameter? Currently it's 0.2. a) Please, do NOT fiddle around with the sphere sizes (with one exeption, see below). b) use setrmt and use the recommended spheres, except for Ba. Reduce the Ba sphere to 2.2 or even 2.0. c) A message like that is NOT a problem (at least not in general). :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 In particular for small spheres (P) it can easily happen and is intended as the mean value of (E-top+E-bottom)/2 might not be a good approximation. d) If I understand you correctly, your original problems were: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 So they happened at a very high energy (thus are not important for the scf-cycle) for atom 1 (Ba) and l=1. So first check if you really want the DOS up to such high E-values (otherwise you may restrict EMAX in case.in1)?? Then, the problem occurs with atom 1, l=1, so definitely you have to change something for atom 1, (and not for P, which is atom 3). Atom 1 is Ba, and by default it has quite a large RMT. I suppose this lead to these problems and therefore my recommendation to reduce the Ba sphere. If the problems persist after reduction of the Ba sphere, please report the E-parameters of Ba (case.scf1 and again the error message). Eventually, you have to set the second line of Ba, l=1 to a higher value since it is too close to the Ba-p lo-line in case.in1. On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote: Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I need for Projectors on the Fe orbitals, these errors appear. I proceed in the following way (example for BaFe2P2): -set up the .struct file (see below) -initialize Wien2K with default values by runnin init_lapw -run_lapw -p -ec 0.1 -cc 0.1 This converges without problems, but in the case.scf1 file I get: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0003: OVERALL ENERGY PARAMETER IS0.4526 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 The upper energy limit is not found. -Then for example, I run x lapw2 -qtl, in the case.scf2 file I get: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! NBAND in QTL-file: 77 or also this message, when I fiddle around with RMT radii (see below for what I tried) QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) What I tried so far: -lowered the energy to separate core and valence states from -6.0 to -9.0 -added LO's to the P atom in case.in1 (maybe I did this incorrectly) -changed the APW+lo and LO energies in case.in1, like suggested in some other threads (APW+lo being to close to the LO) -Reduced the RMT of P from 2.0 to 1.5 in small steps This didn't resolve the problem and sometimes even didn't converge. Can you suggest what I should try to get rid of these problems? Thank you. best regards, Steffen Here is my case.struct and
Re: [Wien] lapwdm program with B3Pw91 functional
Hi, Any value between 0 and 1 for alpha in case.ineece can be chosen. For your problem with lapwdm I don't really know, but you have to make sure that: 1) you are running the two SCF calculations with the same and proper case.indmc 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k In brief, make sure that case.indmc is always correct. F. Tran On Sat, 7 Dec 2013, Majid Yazdani wrote: Dear WIEN2k developers and users I'm studying a magnetic case by B3Pw91 hybrid functional. In the UG B3PW91 is defined as follows: B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece So I change the indxc to 18 in the case.in0 file [yazdani@cm6 ]$ cat case.in0 TOT 18 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) NR2V IFFT (R2V) 90 90 90 2.00 1 min IFFT-parameters, enhancement factor, iprint [yazdani@cm6 ]$ and at the first I use alpha=0.2 in my calculations. [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ then run the program with this command: runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is a section of the log Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it. so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin and (l,s)-index=3 for orbital moment respectively. then run lapwdm with this command: x lapwdm -up -p -so -c after doing the lapwdm program i extract the results from case.scfdmup then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 ]$ and performed calculations with this alpha parameter runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is the log file Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p then I try to drive the orbital contributions in the magnetic moment with lapwdm program, similar to previuos calculations. So change the case.indmc as follows for orbital moment [yazdani@cm6 ]$ cat case.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 ]$ But when i open the case.scfdmup see that the portion of all orbitals is zero [yazdani@cm6 ]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r) = I Xls(l,s) = L(dzeta) c= 1.0 atom L up dn total :XOP001 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0
Re: [Wien] lapwdm program with B3Pw91 functional
Dear Prof. Tran thanks for your reply 1) you are running the two SCF calculations with the same and proper case.indmc In brief, make sure that case.indmc is always correct. I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1). [yazdani@case1]$ cat case1.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ [yazdani@cm6 case1]$ cat case1.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case1]$ [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$ 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k I run the lapwdm similar to the log file for both that is: Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c I also cheked other calculation that it's structure is different (but only in the lattice parameter namely the original structure is pressured) and see this problem again. struct file is same for both alpha=0.1 and 0.2. -- I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1 and 0.2 and see that lapwdm works very well for both alpha parameters. [yazdani@cm6 test1]$ more test1.struct TITLEs-o calc. M|| 0.00 0.00 1.00 F 1 RELA 6.70 6.70 6.70 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni NPT= 781 R0=.5 RMT= 2.35000 Z: 28.0 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 [yazdani@cm6 test1]$ more test1.ineece -9.0 1 emin natom 1 1 2 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ cat test1.indmc -9.0 1 1 3 0,1,2 1 3 [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ cat test1.scfdmup Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP 1 0 0.0 0.0 0.0 :XOP 1 1-0.00215 0.00554 0.00340 :XOP 1 2-0.01463 0.20013 0.18550 [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ grepline :ORB001 test1.scf 1 in 1 files: test1.scf::ORB001: ORBITAL MOMENT: -0.0 -0.0 0.18550 PROJECTION ON M 0.18550 [yazdani@cm6 test1]$ [yazdani@cm6 test1]$ cd ../test2/ [yazdani@cm6 test2]$ cat test2.ineece -9.0 1 emin natom 1 1 2 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 test2]$ [yazdani@cm6 test2]$ cat test2.indmc -9.0 1 1 3 0,1,2 1 3 [yazdani@cm6 test2]$ [yazdani@cm6 test2]$ cat test2.scfdmup Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP 1 0 0.0 0.0 0.0 :XOP 1 1-0.00228 0.00344 0.00116 :XOP 1 2-0.01746 0.10759 0.09013 [yazdani@cm6 test2]$ [yazdani@cm6 test2]$ grepline :ORB001 test2.scf 1 in 1 files: test2.scf::ORB001: ORBITAL MOMENT: -0.0 -0.0 0.09013 PROJECTION ON M 0.09013 [yazdani@cm6 test2]$ So I'm sure that this problem is not related to the alpha parameter or lapwdm. Can this problem be related to the SCF calculations? while clculations have been done very well and I don't see any error during SCF calculations and I see the ORB when grep it. [yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1 in 1 files: case2.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 what's your suggestion? thanks very much. M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sat, Dec 7, 2013 at 1:35 PM, t...@theochem.tuwien.ac.at wrote: Hi, Any value between 0 and 1 for alpha in case.ineece can be chosen. For your problem with lapwdm I don't really know, but you have to make sure that: 1) you are running the two SCF calculations with the same and proper case.indmc 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k In brief, make sure that case.indmc is always correct. F. Tran On Sat, 7 Dec 2013,
Re: [Wien] mBJ error
Hi, I guess you are using gcc or some other non intel compiler... This is a syntax that works with ifort but is not a part of the fortran spec. You can make it work by replacing the (1X, ,I10) with (9X,I10) But I'm not a fortran expert, so I'm not 100% sure if this is indeed equivalent. Best regards Pavel -- Původní zpráva -- Od: berber mo Datum: 6. 12. 2013 Předmět: [Wien] mBJ error Dear all I install the latest version of WIEN2k (13.1) I followed all the steps (MBJ) mentioned in userguide.. I chose the GaAs structure as an example but in the last step I have the following error: GaAs$ run_lapw -i 80 hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v') Fortran runtime error: Constant string in input format (1X, ,I10) ^ stop error ___ 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] QTL-B Errors with BaFe2P2 and LaFePO
Reducing the greed (what you called mixing parameter) is normally not appropriate. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Dec 7, 2013 4:02 AM, bac...@th.physik.uni-frankfurt.de bac...@th.physik.uni-frankfurt.de wrote: Thanks for the suggestion and sorry for my late reply. I did some testing and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't converge. The history: Ba RMT: 2.6 QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM=1 L= 1 Ba RMT: 2.5 QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM=1 L= 1 Ba RMT: 2.45 QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM=1 L= 1 Ba RMT: 2.40 QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM=1 L= 1 Ba RMT: 2.35 QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1 Ba RMT: 2.30 QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1 Ba RMT: 2.25 QTL-B VALUE .EQ.9.88892 in Band of energy 2.47584 ATOM= 1 L= 1 Ba RMT: 2.20 QTL-B VALUE .EQ.8.89660 in Band of energy 2.46962 ATOM=2 L= 2 Fe RMT: 2.20 QTL-B VALUE .EQ.8.39376 in Band of energy2.48031 ATOM= 1 L= 1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L I think it should be fine now, thanks. Is there a way to speed up the step-wise reduction of the sphere radius? Maybe by reducing the mixing parameter? Currently it's 0.2. a) Please, do NOT fiddle around with the sphere sizes (with one exeption, see below). b) use setrmt and use the recommended spheres, except for Ba. Reduce the Ba sphere to 2.2 or even 2.0. c) A message like that is NOT a problem (at least not in general). :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 In particular for small spheres (P) it can easily happen and is intended as the mean value of (E-top+E-bottom)/2 might not be a good approximation. d) If I understand you correctly, your original problems were: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 So they happened at a very high energy (thus are not important for the scf-cycle) for atom 1 (Ba) and l=1. So first check if you really want the DOS up to such high E-values (otherwise you may restrict EMAX in case.in1)?? Then, the problem occurs with atom 1, l=1, so definitely you have to change something for atom 1, (and not for P, which is atom 3). Atom 1 is Ba, and by default it has quite a large RMT. I suppose this lead to these problems and therefore my recommendation to reduce the Ba sphere. If the problems persist after reduction of the Ba sphere, please report the E-parameters of Ba (case.scf1 and again the error message). Eventually, you have to set the second line of Ba, l=1 to a higher value since it is too close to the Ba-p lo-line in case.in1. On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote: Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I need for Projectors on the Fe orbitals, these errors appear. I proceed in the following way (example for BaFe2P2): -set up the .struct file (see below) -initialize Wien2K with default values by runnin init_lapw -run_lapw -p -ec 0.1 -cc 0.1 This converges without problems, but in the case.scf1 file I get: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0003: OVERALL ENERGY PARAMETER IS0.4526 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 The upper energy limit is not found. -Then for example, I run x lapw2 -qtl, in the case.scf2 file I get: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! NBAND in QTL-file: 77 or also this message, when I fiddle around with RMT radii (see below for what I tried) QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or
[Wien] paper
hi every body, I need the paper that I paste its abstract here. I would appreciate if anyone can get it and send it to me thank you Phys. Rev. B 16, 577–584 (1977) Phase diagrams near the Lifshitz point. I. Uniaxial magnetization Abstract References Citing Articles (91) Page Images Download: PDF (480 kB) Buy this article Export: BibTeX or EndNote (RIS) A. Michelson Department of Physics, Technion-Israel Institute of Technology, Haifa, Israel Received 23 February 1976; published in the issue dated 1 July 1977 A paramagnetic (I)-ferromagnetic (II)-sinusoidal (III) phase diagram near a Lifshitz point is studied for the case of uniaxial magnetization. The shape of the phase diagram in the vicinity of this point is determined. It is found that the II ⇄ III phase transition line is tangent to the order-disorder (I ⇄ II and I ⇄ III) transition line at the Lifshitz point. The II ⇄ III phase transition is shown to be first order, with latent heat and metastability regions. The behavior of magnetic susceptibility is determined. Binary alloy systems are suggested in which the considered type of phase diagram may be expected. © 1977 The American Physical Society URL: http://link.aps.org/doi/10.1103/PhysRevB.16.577 DOI: 10.1103/PhysRevB.16.577 See Also See Also: A. Michelson, Phase diagrams near the Lifshitz point. III. Tetragonal crystals with an easy plane of magnetization, Phys. Rev. B 16, 5121 (1977). Phys.docx Description: application/vnd.openxmlformats-officedocument.wordprocessingml.document ___ 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] thanks to all
I got 17 people reply to my request and thanks to all. sorry for this unusual request. our university had a problem with renewing its institution member ship and that is why i was forced to make that request. thanks again to all___ 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] paper
Is This 2md paper? The attachment is not. Please accept my best regards and wishes. Yours Ihab = Current Adressis: Dr Ihab A. Abdel-Latif, Physics Dept., College of Science, Najran University, P.O. 1988 Najran,Saudia Arabia Tel and Fax: 0096696675428779 Mobile phone No: 00966503759436 Official e-mail : iaalsa...@nu.edu.sa Permnant addess: Condensed Matter Research Group, Reactor Phys. Dept., NRC, Atomic Energy Authority, Abou Zabaal P. O. 13759, Cairo, Egypt. Tel (mobile): 002 019 7536718. Fax: 002 02 22876031 or 00202 44620778. On Saturday, 7 December 2013, 17:27, Zahra Talebi talebi_z2...@yahoo.com wrote: hi every body, I need the paper that I paste its abstract here. I would appreciate if anyone can get it and send it to me thank you Phys. Rev. B 16, 577–584 (1977) Phase diagrams near the Lifshitz point. I. Uniaxial magnetization Abstract References Citing Articles (91) Page Images Download: PDF (480 kB) Buy this article Export: BibTeX or EndNote (RIS) A. Michelson Department of Physics, Technion-Israel Institute of Technology, Haifa, Israel Received 23 February 1976; published in the issue dated 1 July 1977 A paramagnetic (I)-ferromagnetic (II)-sinusoidal (III) phase diagram near a Lifshitz point is studied for the case of uniaxial magnetization. The shape of the phase diagram in the vicinity of this point is determined. It is found that the II ⇄ III phase transition line is tangent to the order-disorder (I ⇄ II and I ⇄ III) transition line at the Lifshitz point. The II ⇄ III phase transition is shown to be first order, with latent heat and metastability regions. The behavior of magnetic susceptibility is determined. Binary alloy systems are suggested in which the considered type of phase diagram may be expected. © 1977 The American Physical Society URL: http://link.aps.org/doi/10.1103/PhysRevB.16.577 DOI: 10.1103/PhysRevB.16.577 See Also See Also: A. Michelson, Phase diagrams near the Lifshitz point. III. Tetragonal crystals with an easy plane of magnetization, Phys. Rev. B 16, 5121 (1977) . ___ 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] mBJ error
replace it by (9X,I10) Am 06.12.2013 21:38, schrieb berber mo: Dear all I install the latest version of WIEN2k (13.1) I followed all the steps (MBJ) mentioned in userguide.. I chose the GaAs structure as an example but in the last step I have the following error: GaAs$ run_lapw -i 80 hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v') Fortran runtime error: Constant string in input format (1X,,I10) ^ stop error ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.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] Optic within GGA for correlated electron systems
Dear Prof. Blaha and Users for calculations of optic properties (page 157 of UG), in the metalic system we should put TETRA = 101. As you know GGA functional fails to find a gap for correlated electron systems and it predics a metallic behavior. My question is, should we put TETRA = 101 for the correlated electron systems? Best Regards? Ali___ 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] lapwdm program with B3Pw91 functional
Dear Prof. Tran Thanks for your help. I have problem with the case with alpha=0.1 when I use (l,s)-index=2 to calculate the spin contribution I drive good result [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case2]$ x lapwdm -up -p -so -c [yazdani@cm6 case2]$ cat case2.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = S(dzeta) c= 1.0 atom Lup dn total :XOP001 0 0.49010 0.0 0.49007 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 2.49998-2.49998 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ grepline :MMI001 case2.scf 1 in 1 files: case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1=0.98485 [yazdani@cm6 case2]$ but when I chenge the (l,s)-index to 3 to drive the Orb contribution [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$x lapwdm -up -p -so -c [yazdani@cm6 case2]$ cat case2.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r)= I Xls(l,s) = L(dzeta) c= 1.0 atom Lup dn total :XOP001 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0 0.0 0.0 0.0 :XOP001 3 0.0 0.0 0.0 0.0 [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1 in 1 files: case2.scf::ORB001: ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M -0.53207 [yazdani@cm6 case2]$ So I thinks that SCF and case.indmc are true. please help me thanks M. Yazdani /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Majid Yazdani Kachoei, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com wrote: I'm sorry It's a mistake in writing. I also check my calculations with (l,s)-index=2 to calculate the spin contribution. the spin contribution is not zero. but the orb contribution is zero with (l,s)-index=3 On Sat, Dec 7, 2013 at 5:34 PM, t...@theochem.tuwien.ac.at wrote: case1.indmc and case2.indmc are not the same: 1 2 versus 1 3 in the 4th line. On Sat, 7 Dec 2013, Majid Yazdani wrote: Dear Prof. Tran thanks for your reply 1) you are running the two SCF calculations with the same and proper case.indmc In brief, make sure that case.indmc is always correct. I checked the case.indmc. this file is same for two calculations( alpha=0.2 and alpha=0.1). [yazdani@case1]$ cat case1.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ [yazdani@cm6 case1]$ cat case1.indmc -9.0 1 1 4 0,1,2,3 1 2 [yazdani@cm6 case1]$ [yazdani@cm6 case2]$ cat case2.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 case2]$ [yazdani@cm6 case2]$ cat case2.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 case2]$ 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k I run the lapwdm similar to the log file for both that is: Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c I also cheked other calculation that it's structure is different (but only in the lattice parameter namely the original structure is pressured) and see this problem again. struct file is same for both alpha=0.1 and 0.2. -- I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1 and 0.2 and see that lapwdm works very well for both alpha parameters. [yazdani@cm6 test1]$ more test1.struct TITLEs-o calc. M|| 0.00 0.00 1.00 F1 RELA 6.70 6.70 6.70 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ni NPT= 781 R0=.5 RMT= 2.35000 Z: 28.0 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 [yazdani@cm6 test1]$ more test1.ineece -9.0 1 emin natom
