[Wien] dstart error
Dear Prof. Peter Blaha and Laurence Marks I am doing calculation with a structure having space group 194. Initially I have faced the problem that atom 1 and atom 3 overlap. I have gone through the mailing list and from the discussion by marks, I have solved the problem. Now in initialization I am getting the dstart error. From the dstart error discussion in the mailing list, I have checked that there is no error before dstart and symmetry of the structure also has been created. There are 24 symmetry in the *.struct file . I am facing following error: forrtl: severe (24): end-of-file during read, unit 81, file /home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp Image PCRoutineLine Source dstart 004BC19E Unknown Unknown Unknown dstart 004BAC36 Unknown Unknown Unknown dstart 0046F082 Unknown Unknown Unknown dstart 00438D7C Unknown Unknown Unknown dstart 0043829C Unknown Unknown Unknown dstart 0044D854 Unknown Unknown Unknown dstart 00410468 init_ 103 init.f dstart 0040F03B MAIN__ 9 dstart.f dstart 0040378C Unknown Unknown Unknown libc.so.6 2B09D084F76D Unknown Unknown Unknown dstart 00403689 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/raja/wien2k_installation/dstart dstart.def failed ___ 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] dstart error
Dear Prof This tine I have generated only the structure wieh w2web and run in the command line . I am adding the error details: raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5; for volume effects you may need even larger reductions. Enter reduction in % 0 Use old or new scheme (o/N) N specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.0 iix,iiy,iiz 3 3 2 32.386329000 32.38632900053.100948000 NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ba2 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru3 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru4 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 5 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 6 Z changed to IATNR+999 to determine equivalency ATOM 1 Ba1ATOM 5 O 5 RMT( 1)=2.5 AND RMT( 5)=0.0 SUMS TO 2.5 LT. NN-DIST= 5.40637 ATOM 2 Ba2ATOM 6 O 6 RMT( 2)=2.5 AND RMT( 6)=0.0 SUMS TO 2.5 LT. NN-DIST= 5.40647 ATOM 3 Ru3ATOM 6 O 6 RMT( 3)=1.98000 AND RMT( 6)=0.0 SUMS TO 1.98000 LT. NN-DIST= 3.70019 ATOM 4 Ru4ATOM 5 O 5 RMT( 4)=1.98000 AND RMT( 5)=0.0 SUMS TO 1.98000 LT. NN-DIST= 3.70443 ATOM 5 O 5ATOM 5 O 5 RMT( 5)=0.0 AND RMT( 5)=0.0 SUMS TO 0.0 LT. NN-DIST= 0.00108 ATOM 6 O 6ATOM 3 Ru3 RMT( 6)=0.0 AND RMT( 3)=1.98000 SUMS TO 1.98000 LT. NN-DIST= 3.70019 NN ENDS 0.2u 0.0s 0:00.23 95.6% 0+0k 0+1064io 0pf+0w atom Z RMT-max RMT 1 56.0 2.5 2.5 2 56.0 2.5 2.5 3 44.0 1.98 1.98 4 44.0 1.98 1.98 5 8.0 0.00 0.00 6 8.0 1.70 0.00 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): a nn(17:53:02) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 DSTMAX: 20.0 iix,iiy,iiz 3 3 2 32.386329000 32.38632900053.100948000 NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ba2 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru3 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru4 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 5 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 6 Z changed to IATNR+999 to determine equivalency ATOM 1 Ba1ATOM 5 O 5 RMT( 1)=2.5 AND RMT( 5)=0.0 SUMS TO 2.5 LT. NN-DIST= 5.40637 ATOM 2 Ba2ATOM 6 O 6 RMT( 2)=2.5 AND RMT( 6)=0.0 SUMS TO 2.5 LT. NN-DIST= 5.40647 ATOM 3 Ru3ATOM 6 O 6 RMT( 3)=1.98000 AND RMT( 6)=0.0 SUMS TO 1.98000 LT. NN-DIST= 3.70019 ATOM 4 Ru4ATOM 5 O 5 RMT( 4)=1.98000 AND RMT( 5)=0.0 SUMS TO 1.98000 LT. NN-DIST= 3.70443 ATOM 5 O 5ATOM 5 O 5 RMT( 5)=0.0 AND RMT( 5)=0.0 SUMS TO 0.0 LT. NN-DIST= 0.00108 ATOM 6 O 6ATOM 3 Ru3 RMT( 6)=0.0 AND RMT( 3)=1.98000 SUMS TO 1.98000 LT. NN-DIST= 3.70019 NN ENDS 0.2u 0.0s 0:05.02 4.3% 0+0k 0+1040io 0pf+0w - check in final_cal_1.outputnn for overlapping spheres, coordination and nearest neighbor distances emacs: Command not found. - continue with sgroup or edit the final_cal_1.struct file (c/e) c sgroup(17:53:11) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w Names of point group: -6m2 -6m2D3h Names of point group: 3m13m1C3v Names of point group: -3m1 -3 2/m 1D3d Names of point group: 1 1 C1 Names of point group: m m Cs Names of point group: m m Cs Number and name of space group: 194 (P 63/m m c) - check in final_cal_1.outputsgroup for proper symmetry, compare with your struct file and later with final_cal_1.outputs emacs: Command not found. sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit final_cal_1.struct_sgroup ? (c/e) c symmetry(17:53:33) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+104io 0pf+0w -- ERROR -- ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 24 ISYM: 6 NSYM 24 ERROR: Check your struct file withx sgroup
Re: [Wien] dstart error
14.06.2013 10:27, wasim raja Mondal wrote: Now in initialization I am getting the dstart error. From the dstart error discussion in the mailing list, I have checked that there is no error before dstart forrtl: severe (24): end-of-file during read, unit 81, file /home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp Dear Wasim Raja Mondal, The diagnostics says that there is no file case.rsp. It should be created by program lstart which, in a standard initialization procedure, should be conducted after sgroup and symmetry. So search an error in this place. I guess that you have used w2web and forgotten to press the lstart button. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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] Running the computation on a different computer
Dear experts in WIEN2k, I am new in terms of using this program so I hope you could spare some time to answer my questions. I am trying to run the DOS calculation using data which is from a computer which I copied and saved in a new computer and using this new computer I tried to plot the DOS. Both computers have the same versions of Wien2K. I also made sure to make the same directory name and run in that directory. In short it didn't work. After i click plot, it doesn't show the DOS plot only the words DOWNLOAD hardcopy in PostScript format. Plesae tell how to do this. Or if it is even possible. Note: the calculation worked well in the former computer. Thank you very much. GIancarlo Soriano Lorena Ph.D. Student Hokkaido University- Japan ___ 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] Running the computation on a different computer
Hi Are you sure in this new computer GNU plot is installed? Regards wasim On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote: Dear experts in WIEN2k, I am new in terms of using this program so I hope you could spare some time to answer my questions. I am trying to run the DOS calculation using data which is from a computer which I copied and saved in a new computer and using this new computer I tried to plot the DOS. Both computers have the same versions of Wien2K. I also made sure to make the same directory name and run in that directory. In short it didn't work. After i click plot, it doesn't show the DOS plot only the words DOWNLOAD hardcopy in PostScript format. Plesae tell how to do this. Or if it is even possible. Note: the calculation worked well in the former computer. Thank you very much. GIancarlo Soriano Lorena Ph.D. Student Hokkaido University- Japan ___ 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] Running the computation on a different computer
Thank you for your answer Wasim. Yes the GNU plot seem to be installed in the new computer and we were able to plot other calculation just fine. On Fri, Jun 14, 2013 at 7:29 PM, wasim raja Mondal wasimr.mon...@gmail.comwrote: Hi Are you sure in this new computer GNU plot is installed? Regards wasim On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote: Dear experts in WIEN2k, I am new in terms of using this program so I hope you could spare some time to answer my questions. I am trying to run the DOS calculation using data which is from a computer which I copied and saved in a new computer and using this new computer I tried to plot the DOS. Both computers have the same versions of Wien2K. I also made sure to make the same directory name and run in that directory. In short it didn't work. After i click plot, it doesn't show the DOS plot only the words DOWNLOAD hardcopy in PostScript format. Plesae tell how to do this. Or if it is even possible. Note: the calculation worked well in the former computer. Thank you very much. GIancarlo Soriano Lorena Ph.D. Student Hokkaido University- Japan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Crystal symmetry and k-mesh
Dear all, I have a question about the symmetry in crystals. We have done calculations on a supercell in which we substituted an impurity atom for a pristine atom. The symmetry of crystal is P1 (identity only) according to Wien2k. We used a k-points grid 18x9x5 (=810 k-points) but the number of k-points used during SCF is 405. Is there an additional symmetry element that accounts for this reduction (e.g. time inversion)? Thank you for your answer. Regards, Pascal attachment: pascal_boulet.vcf___ 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] plane wave exhausted
Dear wien2k experts, I am running one peroskite structure. Initially I was facing dtsrt error. But with the help from Lyudmila I have solved the problem and there is no error in the initialization process. But when I am running scf I am getting the following error: Error in LAPW1 'LOPW' - Plane waves exhausted The possible reason for the this error is: (1) Increase the RK max value (2) see the precession for the atomic position which is sensitive for space group 194. For example 0.33367 should be o.3337 (3) change lo+apw. possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and for (2) I have carefully checked. But I am getting same error. For the third I have not checked because I donot know how to do this. I am using wien2k_12. I am attaching the structure file and *.rsp file. final_cal_1.struct.tar.gz Description: GNU Zip compressed data final_cal_1.rsp.tar.gz Description: GNU Zip compressed 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] plane wave exhausted
Hello wasim, There's a patch that resolves this error. I can't immediately find it in the archives so I'll attach it. I'm not certain if there are any more elegant solutions remaining, if not then you'll have to add the patch and recompile. Regards, Michael Sluydts Op 14/06/2013 13:57, wasim raja Mondal schreef: Dear wien2k experts, I am running one peroskite structure. Initially I was facing dtsrt error. But with the help from Lyudmila I have solved the problem and there is no error in the initialization process. But when I am running scf I am getting the following error: Error in LAPW1 'LOPW' - Plane waves exhausted The possible reason for the this error is: (1) Increase the RK max value (2) see the precession for the atomic position which is sensitive for space group 194. For example 0.33367 should be o.3337 (3) change lo+apw. possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and for (2) I have carefully checked. But I am getting same error. For the third I have not checked because I donot know how to do this. I am using wien2k_12. I am attaching the structure file and *.rsp file. ___ 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 SUBROUTINE LOPW(NAT) ! use matrices, only: HSROWS, KZZ, XK, YK, ZK use lolog, only : nlo, ilo use lstapw, only : NV use rotmat, only: ROTIJ, ROTLOC use struk, only : POS, MULT, NDF use parallel, only: myid,abort_parallel IMPLICIT NONE INCLUDE 'param.inc' ! !Scalar Arguments ! INTEGERNAT ! ! .. ! !generates the LAPW (K+G)-vector for local orbitals ! ! .. ! !Locals ! INTEGERIA1, IEQ, IIX, INDEX, J, K, KOFF, L, LM, LMDN INTEGERLMUP, LMX, N, NATX, NATXX, NB, NBM INTEGERJLO,ipass DOUBLE PRECISION HL, RKGM, SX, TPI, check DOUBLE PRECISION ROTV1(3), ROTV2(3), VEC(3) COMPLEX*16 CC ! COMPLEX*16 HH((LOMAX+1)**2*NDF,(LOMAX+1)**2*NDF) COMPLEX*16 HH((2*LOMAX+1)*48,(2*LOMAX+1)*48) COMPLEX*16 SF(NDF), YL(0:(LOMAX+1)**2) !,nv:HSROWS) ! !External Subroutines ! EXTERNAL ROTATE, YLM ! !Intrinsic Functions ! INTRINSIC ATAN, DCMPLX, DCONJG, EXP, SQRT ! ! ** Maybe Experiment ** DOUBLE PRECISION VEC2(3), TMP1, TMP2 ! TPI = 8.0D+0*ATAN(1.0D+0) ! check=2.0D-2 ipass=0 1continue check=check/2.d0 KOFF = NV IA1 = 0 DO 140 N = 1, NAT DO 130 L = 0, LOMAX !IF (LOOR(L,N)) THEN do jlo=1,ilo(l,n) LMDN = L*L + 1 LMUP = (L+1)*(L+1) INDEX = 0 NB = 0 NBM = MULT(N)*(1+LMUP-LMDN) DO 120 IEQ = 1, MULT(N) DO 110 LM = LMDN, LMUP NB = NB + 1 K = KOFF + NB 10CONTINUE INDEX = INDEX + 1 IF (INDEX .GT. NV) GOTO 900 ! WRITE (6,*) 'INDEX,K,N,L,IEQ,LM',INDEX,K,N,L,IEQ,LM KZZ(1,K) = KZZ(1,INDEX) KZZ(2,K) = KZZ(2,INDEX) KZZ(3,K) = KZZ(3,INDEX) XK(K) = XK(INDEX) YK(K) = YK(INDEX) ZK(K) = ZK(INDEX) RKGM = SQRT(XK(K)*XK(K)+YK(K)*YK(K)+ZK(K)*ZK(K)) IF (NBM .NE. 1) THEN DO 20 NATX = 1, MULT(N) NATXX = IA1 + NATX SX = KZZ(1,K)*POS(1,NATXX) + KZZ(2,K)*POS(2,NATXX) + KZZ(3,K)*POS(3,NATXX) ! SF(NATX) = EXP(DCMPLX(0.0D+0,TPI*SX)) SF(NATX) = DCMPLX(DCOS(TPI*SX),DSIN(TPI*SX)) 20 CONTINUE IIX = 0 DO 50 NATX = 1, MULT(N) IF (RKGM .LE. 1.0D-5) THEN DO 30 LMX = LMDN, LMUP !YL(LMX-1,K) = (0.0D+0,0.0D+0) YL(LMX-1) = 0.0D0 30 CONTINUE ! YL(0,K) = (1.0D+0,0.0D+0) YL(0) = 1.D0 ELSE VEC(1) = XK(K) VEC(2) = YK(K) VEC(3) = ZK(K) CALL ROTATE(VEC,ROTIJ(1,1,IA1+NATX),ROTV1)
Re: [Wien] Crystal symmetry and k-mesh
Yes, this is because of time inversion. F. Tran -wien-boun...@zeus.theochem.tuwien.ac.at wrote: - To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at From: pascal boulet Sent by: wien-boun...@zeus.theochem.tuwien.ac.at Date: 06/14/2013 01:57PM Subject: [Wien] Crystal symmetry and k-mesh Dear all, I have a question about the symmetry in crystals. We have done calculations on a supercell in which we substituted an impurity atom for a pristine atom. The symmetry of crystal is P1 (identity only) according to Wien2k. We used a k-points grid 18x9x5 (=810 k-points) but the number of k-points used during SCF is 405. Is there an additional symmetry element that accounts for this reduction (e.g. time inversion)? Thank you for your answer. Regards, Pascal ___ 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 [attachment pascal_boulet.vcf removed by Fabien Tran/at/UZH] ___ 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] Running the computation on a different computer
hi, Can anyone how I can continue my calculation. The GNU plot works just fine but I still cannot see DOS plot. On Fri, Jun 14, 2013 at 7:50 PM, Carlo S olrac...@gmail.com wrote: Thank you for your answer Wasim. Yes the GNU plot seem to be installed in the new computer and we were able to plot other calculation just fine. On Fri, Jun 14, 2013 at 7:29 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi Are you sure in this new computer GNU plot is installed? Regards wasim On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote: Dear experts in WIEN2k, I am new in terms of using this program so I hope you could spare some time to answer my questions. I am trying to run the DOS calculation using data which is from a computer which I copied and saved in a new computer and using this new computer I tried to plot the DOS. Both computers have the same versions of Wien2K. I also made sure to make the same directory name and run in that directory. In short it didn't work. After i click plot, it doesn't show the DOS plot only the words DOWNLOAD hardcopy in PostScript format. Plesae tell how to do this. Or if it is even possible. Note: the calculation worked well in the former computer. Thank you very much. GIancarlo Soriano Lorena Ph.D. Student Hokkaido University- Japan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Running the computation on a different computer
I have not checked in detail, but I wonder if when you did the copy you did not include all the .XYZ files. Do ls .[a-z]* on both computers. On Fri, Jun 14, 2013 at 7:20 AM, Carlo S olrac...@gmail.com wrote: hi, Can anyone how I can continue my calculation. The GNU plot works just fine but I still cannot see DOS plot. On Fri, Jun 14, 2013 at 7:50 PM, Carlo S olrac...@gmail.com wrote: Thank you for your answer Wasim. Yes the GNU plot seem to be installed in the new computer and we were able to plot other calculation just fine. On Fri, Jun 14, 2013 at 7:29 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi Are you sure in this new computer GNU plot is installed? Regards wasim On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote: Dear experts in WIEN2k, I am new in terms of using this program so I hope you could spare some time to answer my questions. I am trying to run the DOS calculation using data which is from a computer which I copied and saved in a new computer and using this new computer I tried to plot the DOS. Both computers have the same versions of Wien2K. I also made sure to make the same directory name and run in that directory. In short it didn't work. After i click plot, it doesn't show the DOS plot only the words DOWNLOAD hardcopy in PostScript format. Plesae tell how to do this. Or if it is even possible. Note: the calculation worked well in the former computer. Thank you very much. GIancarlo Soriano Lorena Ph.D. Student Hokkaido University- Japan ___ 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 -- 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 ___ 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] Reg: Structure
Dear users, Is it possible to generate crystal structure with Wien2k which one have both centro symmetric (CS) type and Noncentro symmetric (NCS) type?. In both cases the positions of one atom are coinciding the positions of other atom. Is it possible to generate crystal structure and initialize calculations. ___ 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] x kgen -fbz
On 06/13/2013 02:47 PM, Oleg Rubel wrote: I would suggest to explore 'x kgen -fbz' According to the UG: -fbz - runs kgen and generates a full mesh in the BZ Thank you for the suggestion. I have in fact thought had same idea, and this may well be in the next wien2wannier release. (In case it is not obvious, I am the guy who took over the maintenance of wien2wannier after Philipp left.) Before I make that change though, I want to make sure it works in all cases. I seem to recall that x kgen -fbz is sometimes different from what we are doing now (i.e. x kgen -so with case.ksym containing the identity as the only symmetry operation). But to be honest, I cannot even remember what the difference could be. Maybe someone else can comment on that. For the time being, I attach a Perl script that I use to ease the pain of ksym creation. If you use emacs, you can apply it with the following sequence: M- M-| C-x-C-c (or, you can just edit init_w2w to call the script). Elias w2w_hackstruct.pl Description: Perl program ___ 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] wien2wannier error
On 06/12/2013 09:35 PM, wasim raja Mondal wrote: (1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. Okay. There is a bug like that in write_win (where under some circumstances reading of case.klist_band will fail, and NaNs may appear in case.win). But maybe in your case the cause was something else. (2) when some body is doing init_w2w, *.win file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially. Why should it be commented out? (3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file. wannier90.x -pp $case will normally be run by init_w2w. If case.nnkp is not there, it means something went wrong in init_w2w. (4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir. The case terminology, as well as the idea that (almost) all files are called $case.$suffix stems from Wien2k, but in Wien2k you do not give the case explicitly as an argument -- it is inferred from the working directory. On the other hand, in Wannier90 you have to give a case argument, but I do not think it needs to match the CWD. On the third hand, in wien2wannier, Philipp decided to follow Wannier90's lead in that you give a case argument to most of the programs he wrote. But, since we also need to call Wien2k programs, effectively case also has to match the CWD. History aside, it is up to you whether you want to run wien2wannier in your Wien2k case directory, or in a subdirectory (or a subsubdirectory, or in /tmp, or on a machine on the other side of the Earth). While I would strongly advise using prepare_w2wdir, it is not mandatory. So do not get hung up on this usage of the word case -- you can simply substitute $(basename $PWD) [at least if you use bash]. Elias ___ 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] wien2wannier error
On 06/13/2013 07:31 AM, wasim raja Mondal wrote: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. What user guide are you reading? The one I downloaded from http://www.wien2k.at/reg_user/unsupported/wien2wannier/wien2wannier_userguide.pdf says (p. 3, under Initialization (init_w2w)): wannier90.x(preliminary run): wannier90 requires the input data to be given on a special k-mesh which includes information with respect to nearest-neighbor k-points. A preliminary call of wannier90 with the option -pp stores this mesh to the file case.nnkp. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. I assume you mean the case.ksym file. This is generated (rather, you are asked to generate it) in init_w2w. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that. The Wannier projection is done on a full-BZ unshifted k-mesh as generated in init_w2w. This k-mesh can be rather sparse (8x8x8 already gives well-converged results for SrVO3, for example), but since no symmetries are considered, you still tend to end up with a lot of k-points to run lapw1 on compared to your standard Wien2k run. write_win also reads the case.klist_band file, tries to sift out the special points (it takes those that have labels) and writes those to case.win (section kpoint_path). Wannier90 will then (if bands_plot is True) make a band structure for a BZ path generated from those points. The discretization of that path is controlled by the variable bands_num_points. (4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have used 8000 k-points. In the band structure calculation I have generated k-points in the simple cubic not with xcrysden. In the init_w2w run, it is showing 10 k-points for band structure calculation. Now the point is that how can I increase the k-point for band structure calculation? Note the last thing I said above -- the number of k-points in case_band.dat is independent of all the klist files; it is instead controlled by bands_num_points in case.win. HTH, Elias ___ 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
