Re: [Wien] NMR calculation results by WIEN2k
Am 26.08.2013 03:13, schrieb Bing Zhou: Dear all, This is my first experience in running NMR calculations using WIEN2k, and there are some messages produced, which make me me worry if I did it right, so could you please take a look of the following messages produced during running x_nmr_lapw -p and let me how to fix? thank you advance! Bing klist ready nmr: klists done cp: cannot stat `.machines': No such file or directory cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/ Here is a problem: you requested-p (parallel calculation), but you do not have.machines. While the lapw1/2 steps can deal with this, the following current/integ steps will fail and you will get zero CS. (I'll fix this in future releases). Rerun with proper .machines or without -p running lapw1 in single mode _nb in dscgst.F 640 128 These are only some informative messages, not important. -- - 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
Re: [Wien] ssh with password authentication
Yes. Just read the UG. All you need is a common (NFS) filesystem and passwordless login via ssh-keygen On 08/25/2013 01:03 PM, Yundi Quan wrote: Hi, Can WIEN2k use multiple nodes which do not share memory with each other and requires password to communicate? Yundi ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run
Dear sir , I have done the non spin polarized calculations and compared the total energy value with the spin polarized case. Non spin polarized case: Fe2VA94Si06_NM_SCF.scf::ENE : ** TOTAL ENERGY IN Ry = -119704.65438816 Spin polarized case: Fe2VA94Si06_SP_SCF.scf::ENE : ** TOTAL ENERGY IN Ry = -119704.65580990 So, what one can infer from the almost similar values of energy in both spin polarized and Non spin polarized case? Looking forward to your comments regards, venkatesh. -- Forwarded message -- From: venkatesh chandragiri venkyphysicsi...@gmail.com Date: Thu, Aug 15, 2013 at 10:57 PM Subject: need clarification on changes in spin magnetic moment in cell after SCF run To: wien@zeus.theochem.tuwien.ac.at Dear Sir, I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going to the final SCF. I have few doubts on the results that i have obtain as written below 1. I found that total magnetic moment of my structure is 0 uB (Bohr magnetron) which is predicted for my case. But, whenever working with run scf by taking Force optimized case.struct file, i got increased total magnetic moment to -0.00168 uB. So, why this increase in magnetic moment happens, Is there ant correction to be done..? 2. As i already done scf calculations while doing Force minimization, can i use this case.scf file for my further property estimations like..DOS, magnetic moment, band structure and optical properties...etc.? (Because this struct file have total magnetic moment same as predicted). 3. I have got negative total magnetic moments for some structures, Is that means these structures have anti ferromagnetic ground state..? looking forward to your responses. thanks in advance regards, Ch. Venkatesh, ___ 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] Re : need clarification on changes in spin magnetic moment in cell after SCF run
a) The first thing: Which magnetic state do you get for the normal Fe2VAl compound (in the normal small unit cell) ??? b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si, you introduce an extra electron into the system and thus you could get some magnetism, maybe even some strange one, although your numbers did not look very convincing and since you sent several series of MMI values, it is not really clear what one should say. c) Make sure you converge extremely well (-cc as low as possible), because sometimes moments disappear very slowly, or show Friedel oscillations, grep :MMI00x case.scf must be really stable. The number of plan waves used are 5952 This seems a bit small The number of irreducibleBZ k-points are 10 (2x2x5 mesh). Also check this k-mesh On 08/24/2013 09:57 PM, venkatesh chandragiri wrote: Dear Gerhard sir, I have given replies to some of your comments. Please, give me the suggestions on the magnetic state of the system in the present discussion. I would say, you can not draw any conclusion from those numbers without knowledge what atoms that are and without knowledge about the number of k points, and number of plane waves, and other things. The super cell structure (2x2x1) is made with 225 space group. The composition of the system is Fe2VAl0.935Si0.065 (Si doped in Al-site of Fe2VAl). The number of irreducibleBZ k-points are 10 (2x2x5 mesh). with total 64 atoms (26 formula units) The number of plan waves used are5952 = Fe2VA94Si06_SP_SCF P LATTICE,NONEQUIV.ATOMS: 64 MODE OFCALC=RELA unit=bohr 21.523876 21.523876 10.761938 90.00 90.00 90.00 ATOM -1: X=0.99989106 Y=0.50010547 Z=0.00026035 MULT= 1ISPLIT= 8 Fe1NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -2: X=0.5329 Y=0.50021710 Z=0.4650 MULT= 1ISPLIT= 8 Fe2NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -3: X=0.99976873 Y=0.7243 Z=0.6501 MULT= 1ISPLIT= 8 Fe3NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -4: X=0.50175057 Y=0.99825105 Z=0.99691359 MULT= 1ISPLIT= 8 Fe4NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -5: X=0.25010885 Y=0.50010551 Z=0.00026034 MULT= 1ISPLIT= 8 Fe5NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -6: X=0.74999681 Y=0.50021710 Z=0.4656 MULT= 1ISPLIT= 8 Fe6NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -7: X=0.25023116 Y=0.7241 Z=0.6501 MULT= 1ISPLIT= 8 Fe7NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -8: X=0.74824954 Y=0.99825105 Z=0.99691361 MULT= 1ISPLIT= 8 Fe8NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -9: X=0.99989853 Y=0.24987685 Z=0.00023635 MULT= 1ISPLIT= 8 Fe9NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -10: X=0.5911 Y=0.24978894 Z=0.4386 MULT= 1ISPLIT= 8 Fe10NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -11: X=0.99977614 Y=0.74999320 Z=0.4266 MULT= 1ISPLIT= 8 Fe11NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -12: X=0.50175577 Y=0.75173859 Z=0.99691120 MULT= 1ISPLIT= 8 Fe12NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -13: X=0.25010135 Y=0.24987685 Z=0.00023635 MULT= 1ISPLIT= 8 Fe13NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -14: X=0.74999104 Y=0.24978892 Z=0.4386 MULT= 1ISPLIT= 8 Fe14NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -15: X=0.25022373 Y=0.74999320 Z=0.4265 MULT= 1ISPLIT= 8 Fe15NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -16: X=0.74824433 Y=0.75173859 Z=0.99691121 MULT= 1ISPLIT= 8 Fe16NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -17: X=0.99989106 Y=0.50010546 Z=0.49973965 MULT= 1ISPLIT= 8 Fe17NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -18: X=0.5329 Y=0.50021710 Z=0.50005350 MULT= 1ISPLIT= 8 Fe18NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -19: X=0.99976873 Y=0.7243 Z=0.50003499 MULT= 1ISPLIT= 8 Fe19NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -20: X=0.50175057 Y=0.99825105 Z=0.50308641 MULT= 1ISPLIT= 8 Fe20NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -21: X=0.25010885 Y=0.50010551 Z=0.49973966 MULT= 1ISPLIT= 8 Fe21NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -22: X=0.74999681 Y=0.50021710 Z=0.50005344 MULT= 1ISPLIT= 8 Fe22NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -23: X=0.25023116 Y=0.7241 Z=0.50003499 MULT= 1ISPLIT= 8 Fe23NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -24: X=0.74824954 Y=0.99825105 Z=0.50308639 MULT= 1ISPLIT= 8 Fe24NPT= 781 R0=0.5000RMT=2.2200 Z: 26.0 ATOM -25: X=0.99989853 Y=0.24987685 Z=0.49976365 MULT= 1ISPLIT= 8 Fe25NPT= 781 R0=0.5000RMT=
Re: [Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run
Again, have you checked the convergence of these numbers ??? run_lapw and runsp_lapw alone is NOT enough ! You have to specify tight -ec -cc parameters. And k-mesh, RKmax ... ? Structure optimization ? -fc 1.0 ; check forces and relaxe the atoms around Si. If everything is converged, maybe you found a magnetic impurity (Si) ?? Plot the spin-density and look where it is ... On 08/26/2013 09:24 AM, venkatesh chandragiri wrote: Dear sir , I have done the non spin polarized calculations and compared the total energy value with the spin polarized case. Non spin polarized case: Fe2VA94Si06_NM_SCF.scf::ENE : ** TOTAL ENERGY IN Ry = -119704.65438816 Spin polarized case: Fe2VA94Si06_SP_SCF.scf::ENE : ** TOTAL ENERGY IN Ry = -119704.65580990 So, what one can infer from the almost similar values of energy in both spin polarized and Non spin polarized case? Looking forward to your comments regards, venkatesh. -- Forwarded message -- From: *venkatesh chandragiri* venkyphysicsi...@gmail.com mailto:venkyphysicsi...@gmail.com Date: Thu, Aug 15, 2013 at 10:57 PM Subject: need clarification on changes in spin magnetic moment in cell after SCF run To: wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at Dear Sir, I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going to the final SCF. I have few doubts on the results that i have obtain as written below 1. I found that total magnetic moment of my structure is 0 uB (Bohr magnetron) which is predicted for my case. But, whenever working with run scf by taking Force optimized case.struct file, i got increased total magnetic moment to -0.00168 uB. So, why this increase in magnetic moment happens, Is there ant correction to be done..? 2. As i already done scf calculations while doing Force minimization, can i use this case.scf file for my further property estimations like..DOS, magnetic moment, band structure and optical properties...etc.? (Because this struct file have total magnetic moment same as predicted). 3. I have got negative total magnetic moments for some structures, Is that means these structures have anti ferromagnetic ground state..? looking forward to your responses. thanks in advance regards, Ch. Venkatesh, ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] Using TB-mbj functional in WIEN-2k
Dear Prof. Blaha and WIEN2k user, I am an extensive user of WIEN-2k and currently I am using version 12.1 . I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj functinal , but i am not aware of the steps involved. (I tried checking in the mailing list but did not get much insight) In WIEN2k 12.1 there is no such executable* *as init_mbj_lapw . So I am not sure how to start my calculation. Any suggestion and small insight in this regards with be highly helpful. Thank you all in advance Regards David yang Ph D student NUS Singapore ___ 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] Using TB-mbj functional in WIEN-2k
Hello, To expand the previous reply a bit, the manual lists the steps that init_mBJ_lapw follows which you must execute manually unless you are using version 13. Regards, Michael Sluydts Op 26/08/2013 12:00, t...@theochem.tuwien.ac.at schreef: Hi, In principle the steps are explained in the user's guide which is in your WIEN2k directory. F. Tran On Mon, 26 Aug 2013, david yang wrote: Dear Prof. Blaha and WIEN2k user, I am an extensive user of WIEN-2k and currently I am using version 12.1 . I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj functinal , but i am not aware of the steps involved. (I tried checking in the mailing list but did not get much insight) In WIEN2k 12.1 there is no such executable as init_mbj_lapw . So I am not sure how to start my calculation. Any suggestion and small insight in this regards with be highly helpful. Thank you all in advance Regards David yang Ph D student NUS Singapore ___ 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] Wien2Wannier with spin-orbit coupling
Dear Kyohn, I finally got a chance to look into your problem, and I can reproduce the behavior you describe. Without SO everything worked fine. With SO, the projection clearly went awry: The spreads were too large (~16 Ų vs ~4 Ų in the non-SO case), the centers were off, and the Wannier bandstructure was bad also. Is that what you saw? I then tried the example on a different machine, because I had a different Wien2k version there -- I thought maybe something about SO had changed and broken the w2w procedure. There, I really did get good results, but it turns out that the key difference was the compiler and LAPACK library used for wannier90. The problem happened when I used ‘ifort’ together with the ATLAS library. I tried various combinations of ifort/gfortran and MKL/ATLAS/netlib, but only ifort+ATLAS seems to have this problem. Can you please try if a similar strategy works in your case? 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] NMR calculation results by WIEN2k
Dear Peter, Many thanks for your clarification on this issue, I will run x_nmr_lapw again without -p option before I fix .machines. Best wishes, Bing From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, August 26, 2013 2:11:15 PM Subject: Re: [Wien] NMR calculation results by WIEN2k Am 26.08.2013 03:13, schrieb Bing Zhou: Dear all, This is my first experience in running NMR calculations using WIEN2k, and there are some messages produced, which make me me worry if I did it right, so could you please take a look of the following messages produced during running x_nmr_lapw -p and let me how to fix? thank you advance! Bing klist ready nmr: klists done cp: cannot stat `.machines': No such file or directory cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/ Here is a problem: you requested -p (parallel calculation), but you do not have .machines. While the lapw1/2 steps can deal with this, the following current/integ steps will fail and you will get zero CS. (I'll fix this in future releases). Rerun with proper .machines or without -p running lapw1 in single mode _nb in dscgst.F 640 128 These are only some informative messages, not important. -- - 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 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] AFM
dear users I'm trying to run a calculation antiferromagnetic and the following error appears. Some could help me. Commandline: X AFMINPUT -UP Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 At line 227 of file afminput.f (unit = 5, file = 'stdin') Fortran runtime error: Bad integer for item 1 in list input case.struct_supergroup NOT present!!! It is strongly recommended that you copy the (nonmagnetic) supergroup struct file to case.struct_supergroup (unless they are KLASSENGLEICH) Otherwise: You must specify a symmetry operation (rotation + translation vector) which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)! 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/wien2k/afminput upafminput.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] AFM
I'm trying to run a calculation antiferromagnetic and the following error appears. case.struct_supergroup NOT present!!! Did you read the FAQ? http://www.wien2k.at/reg_user/faq/afm.html You have tried steps 6-7. This is possible only in specific cases, and can save indeed 50% of the calculation time. But unless you have a very time-consuming case, it is recommended to use steps 1-5 of the FAQ instead. Your error will vanish if you do so. Stefaan ___ 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] AFM
I think case.struct_supergroup NOT present!!! can be ignored and is not a problem in this case, since it looks like you specified the symmetry operation instead as: Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 I think the problem is how you specified the input, which results in the error Fortran runtime error: Bad integer for item 1 in list input. This is because you have used real numbers like 1.0 in places where you need to use integers like 1. So the input likely needs to be: Program input is: 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 On 8/26/2013 1:22 PM, Antonio Vanderlei dos Santos - Fisica wrote: dear users I'm trying to run a calculation antiferromagnetic and the following error appears. Some could help me. Commandline: *x afminput -up * Program input is: *1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 * At line 227 of file afminput.f (unit = 5, file = 'stdin') Fortran runtime error: Bad integer for item 1 in list input case.struct_supergroup NOT present!!! It is strongly recommended that you copy the (nonmagnetic) supergroup struct file to case.struct_supergroup (unless they are KLASSENGLEICH) Otherwise: You must specify a symmetry operation (rotation + translation vector) which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)! 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/wien2k/afminput upafminput.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] ssh with password authentication
On 08/25/2013 01:03 PM, Yundi Quan wrote: Can WIEN2k use multiple nodes which do not share memory with each other and requires password to communicate? If you are talking about a situation where you are unable to use passwordless login like Peter suggested, there is a way to do it. It is not trivial (i.e. `echo PASSWORD | ssh ...´ does not work) because `ssh´ tries to prevent this kind of thing because it is insecure; you have to trick `ssh´ into thinking its input comes from a terminal. One such solution is provided by `sshpass´: http://sourceforge.net/projects/sshpass/. Use this script with care, if you have to. If you can, use the proper ssh-keygen / ssh-copy-id method. 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] AFM
hi, case.struct_supergroup is not a problem. If you specify symmetry operation, automatically programme will run. best wishes Swati Chaudhury From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 27 August 2013 1:40 AM Subject: Re: [Wien] AFM I think case.struct_supergroup NOT present!!! can be ignored and is not a problem in this case, since it looks like you specified the symmetry operation instead as: Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 I think the problem is how you specified the input, which results in the error Fortran runtime error: Bad integer for item 1 in list input. This is because you have used real numbers like 1.0 in places where you need to use integers like 1. So the input likely needs to be: Program input is: 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 On 8/26/2013 1:22 PM, Antonio Vanderlei dos Santos - Fisica wrote: dear users I'm trying to run a calculation antiferromagnetic and the following error appears. Some could help me. Commandline: x afminput -up Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 At line 227 of file afminput.f (unit = 5, file = 'stdin') Fortran runtime error: Bad integer for item 1 in list input case.struct_supergroup NOT present!!! It is strongly recommended that you copy the (nonmagnetic) supergroup struct file to case.struct_supergroup (unless they are KLASSENGLEICH) Otherwise: You must specify a symmetry operation (rotation + translation vector) which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)! 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/wien2k/afminput upafminput.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___ 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
